US11053253, Cmp No. T-55
PubChem CID
153306915
Structure
Molecular Formula
Synonyms
- SCHEMBL23872762
- KMICFIQNGMDEJN-ZULCAZRWSA-N
- BDBM516644
- US11053253, Cmp No. T-55
- US11053253, Cmp No. T-220
Molecular Weight
716.8 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
- Create:2020-08-13
- Modify:2024-12-07
Chemical Structure Depiction
Conformer generation is disallowed since too many atoms
(1R,22R,25S)-16-acetyl-13-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)pyridin-2-yl]-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide
Computed by Lexichem TK 2.7.0 (PubChem release 2021.05.07)
InChI=1S/C37H39F3N8O4/c1-20-10-11-28(37(38,39)40)44-34(20)45-35(52)27-14-36-15-29(36)48(27)31(51)18-47-33-23(8-6-4-5-7-9-30(50)43-19-36)12-24(25-16-41-22(3)42-17-25)13-26(33)32(46-47)21(2)49/h10-13,16-17,27,29H,4-9,14-15,18-19H2,1-3H3,(H,43,50)(H,44,45,52)/t27-,29+,36-/m0/s1
Computed by InChI 1.0.6 (PubChem release 2021.05.07)
KMICFIQNGMDEJN-ZULCAZRWSA-N
Computed by InChI 1.0.6 (PubChem release 2021.05.07)
CC1=C(N=C(C=C1)C(F)(F)F)NC(=O)[C@@H]2C[C@@]34C[C@H]3N2C(=O)CN5C6=C(CCCCCCC(=O)NC4)C=C(C=C6C(=N5)C(=O)C)C7=CN=C(N=C7)C
Computed by OEChem 2.3.0 (PubChem release 2021.05.07)
C37H39F3N8O4
Computed by PubChem 2.1 (PubChem release 2021.05.07)
- SCHEMBL23872762
- KMICFIQNGMDEJN-ZULCAZRWSA-N
- BDBM516644
- US11053253, Cmp No. T-55
- US11053253, Cmp No. T-220
- (1R,22R,25S)-16-acetyl-13-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)pyridin-2-yl]-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
716.8 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
4.7
Reference
Computed by XLogP3 3.0 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Donor Count
Property Value
2
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Acceptor Count
Property Value
11
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Rotatable Bond Count
Property Value
4
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Exact Mass
Property Value
716.30463624 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
716.30463624 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
152Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Heavy Atom Count
Property Value
52
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
1360
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
3
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2019.06.18)
Follow these links to do a live 2D search or do a live 3D search for this compound, sorted by annotation score. This section is deprecated (see here for details), but these live search links provide equivalent functionality to the table that was previously shown here.
Mixtures, Components, and Neutralized Forms Count
Similar Compounds (2D)
Similar Conformers (3D)
Patents are available for this chemical structure:
https://patentscope.wipo.int/search/en/result.jsf?inchikey=KMICFIQNGMDEJN-ZULCAZRWSA-N
- PubChemPFAS and Fluorinated Compounds in PubChemhttps://gitlab.com/uniluxembourg/lcsb/eci/pubchem-docs/-/raw/main/pfas-tree/PFAS_Tree.pdf?inline=false
- MolGenieMolGenie Organic Chemistry Ontologyhttps://github.com/MolGenie/ontology/
- PATENTSCOPE (WIPO)SID 426939027https://pubchem.ncbi.nlm.nih.gov/substance/426939027
CONTENTS