An official website of the United States government

US10072026, Example 8-9

PubChem CID
136214767
Structure
US10072026, Example 8-9_small.png
US10072026, Example 8-9_3D_Structure.png
Molecular Formula
Synonyms
  • BDBM277660
  • US10072026, Example 8-9
Molecular Weight
424.5 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2019-01-23
  • Modify:
    2024-12-07

1 Structures

1.1 2D Structure

Chemical Structure Depiction
US10072026, Example 8-9.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-[(1S,5R)-3-[[8-fluoro-7-[(5-methylpyrazolidin-3-yl)amino]-1,6-naphthyridin-5-yl]amino]-9-azabicyclo[3.3.1]nonan-9-yl]acetonitrile
Computed by Lexichem TK 2.7.0 (PubChem release 2021.05.07)

2.1.2 InChI

InChI=1S/C22H29FN8/c1-13-10-18(30-29-13)27-22-19(23)20-17(6-3-8-25-20)21(28-22)26-14-11-15-4-2-5-16(12-14)31(15)9-7-24/h3,6,8,13-16,18,29-30H,2,4-5,9-12H2,1H3,(H2,26,27,28)/t13?,14?,15-,16+,18?
Computed by InChI 1.0.6 (PubChem release 2021.05.07)

2.1.3 InChIKey

MNVDLIYTNGHRGB-IHNMNCEXSA-N
Computed by InChI 1.0.6 (PubChem release 2021.05.07)

2.1.4 SMILES

CC1CC(NN1)NC2=C(C3=C(C=CC=N3)C(=N2)NC4C[C@H]5CCC[C@@H](C4)N5CC#N)F
Computed by OEChem 2.3.0 (PubChem release 2021.05.07)

2.2 Molecular Formula

C22H29FN8
Computed by PubChem 2.1 (PubChem release 2021.05.07)

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
424.5 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
3.3
Reference
Computed by XLogP3 3.0 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Donor Count
Property Value
4
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Acceptor Count
Property Value
9
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Rotatable Bond Count
Property Value
5
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Exact Mass
Property Value
424.24992112 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
424.24992112 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
101Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Heavy Atom Count
Property Value
31
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
655
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
2
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
2
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 2021.05.07)

5 Patents

5.1 Depositor-Supplied Patent Identifiers

6 Biological Test Results

6.1 BioAssay Results

7 Classification

7.1 PFAS and Fluorinated Organic Compounds in PubChem

8 Information Sources

CONTENTS