An official website of the United States government

(2S,4S,5R)-5-(2,3-difluorophenyl)-1-methyl-4-(1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carbonyl)pyrrolidine-2-carboxylic acid

PubChem CID
56740304
Structure
(2S,4S,5R)-5-(2,3-difluorophenyl)-1-methyl-4-(1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carbonyl)pyrrolidine-2-carboxylic acid_small.png
(2S,4S,5R)-5-(2,3-difluorophenyl)-1-methyl-4-(1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carbonyl)pyrrolidine-2-carboxylic acid_3D_Structure.png
Molecular Formula
Molecular Weight
390.4 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2012-03-08
  • Modify:
    2024-12-28

1 Structures

1.1 2D Structure

Chemical Structure Depiction
(2S,4S,5R)-5-(2,3-difluorophenyl)-1-methyl-4-(1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carbonyl)pyrrolidine-2-carboxylic acid.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2S,4S,5R)-5-(2,3-difluorophenyl)-1-methyl-4-(1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carbonyl)pyrrolidine-2-carboxylic acid
Computed by Lexichem TK 2.7.0 (PubChem release 2021.05.07)

2.1.2 InChI

InChI=1S/C19H20F2N4O3/c1-24-15(19(27)28)7-12(17(24)11-3-2-4-13(20)16(11)21)18(26)25-6-5-14-10(9-25)8-22-23-14/h2-4,8,12,15,17H,5-7,9H2,1H3,(H,22,23)(H,27,28)/t12-,15-,17-/m0/s1
Computed by InChI 1.0.6 (PubChem release 2021.05.07)

2.1.3 InChIKey

VFKGWAVVMSOJHY-NUTKFTJISA-N
Computed by InChI 1.0.6 (PubChem release 2021.05.07)

2.1.4 SMILES

CN1[C@@H](C[C@@H]([C@@H]1C2=C(C(=CC=C2)F)F)C(=O)N3CCC4=C(C3)C=NN4)C(=O)O
Computed by OEChem 2.3.0 (PubChem release 2021.05.07)

2.2 Molecular Formula

C19H20F2N4O3
Computed by PubChem 2.1 (PubChem release 2021.05.07)

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
390.4 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
-1.2
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
7
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Rotatable Bond Count
Property Value
3
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Exact Mass
Property Value
390.15034684 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
390.15034684 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
89.5Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Heavy Atom Count
Property Value
28
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
624
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 2012.02.08)

5 Chemical Vendors

6 Classification

6.1 PFAS and Fluorinated Organic Compounds in PubChem

7 Information Sources

CONTENTS