(2S,4R)-1-[1-(5-chloro-3-fluoro-2-pyridinyl)cyclopropanecarbonyl]-N-(1-cyanocyclopropyl)-4-pyridin-2-ylsulfanylpyrrolidine-2-carboxamide

C23H21ClFN5O2S — CID 73296440

IUPAC(2S,4R)-1-[1-(5-chloro-3-fluoro-2-pyridinyl)cyclopropanecarbonyl]-N-(1-cyanocyclopropyl)-4-pyridin-2-ylsulfanylpyrrolidine-2-carboxamide
SMILESN#CC1(NC(=O)[C@@H]2C[C@@H](Sc3ccccn3)CN2C(=O)C2(c3ncc(Cl)cc3F)CC2)CC1
InChIInChI=1S/C23H21ClFN5O2S/c24-14-9-16(25)19(28-11-14)23(6-7-23)21(32)30-12-15(33-18-3-1-2-8-27-18)10-17(30)20(31)29-22(13-26)4-5-22/h1-3,8-9,11,15,17H,4-7,10,12H2,(H,29,31)/t15-,17+/m1/s1
InChIKeyKNFCJCZEGMPEDX-WBVHZDCISA-N
MW485.97 g/mol
LogP3.23
Rot. Bonds6

About (2S,4R)-1-[1-(5-chloro-3-fluoro-2-pyridinyl)cyclopropanecarbonyl]-N-(1-cyanocyclopropyl)-4-pyridin-2-ylsulfanylpyrrolidine-2-carboxamide

(2S,4R)-1-[1-(5-chloro-3-fluoro-2-pyridinyl)cyclopropanecarbonyl]-N-(1-cyanocyclopropyl)-4-pyridin-2-ylsulfanylpyrrolidine-2-carboxamide (PubChem CID 73296440) has the molecular formula C23H21ClFN5O2S and a molecular weight of 485.97 g/mol. Its IUPAC name is (2S,4R)-1-[1-(5-chloro-3-fluoro-2-pyridinyl)cyclopropanecarbonyl]-N-(1-cyanocyclopropyl)-4-pyridin-2-ylsulfanylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[1-(5-chloro-3-fluoro-2-pyridinyl)cyclopropanecarbonyl]-N-(1-cyanocyclopropyl)-4-pyridin-2-ylsulfanylpyrrolidine-2-carboxamide
PubChem CID73296440
Molecular FormulaC23H21ClFN5O2S
Molecular Weight485.97 g/mol
Exact Mass485.11
IUPAC Name(2S,4R)-1-[1-(5-chloro-3-fluoro-2-pyridinyl)cyclopropanecarbonyl]-N-(1-cyanocyclopropyl)-4-pyridin-2-ylsulfanylpyrrolidine-2-carboxamide
SMILESN#CC1(NC(=O)[C@@H]2C[C@@H](Sc3ccccn3)CN2C(=O)C2(c3ncc(Cl)cc3F)CC2)CC1
InChIInChI=1S/C23H21ClFN5O2S/c24-14-9-16(25)19(28-11-14)23(6-7-23)21(32)30-12-15(33-18-3-1-2-8-27-18)10-17(30)20(31)29-22(13-26)4-5-22/h1-3,8-9,11,15,17H,4-7,10,12H2,(H,29,31)/t15-,17+/m1/s1
InChIKeyKNFCJCZEGMPEDX-WBVHZDCISA-N
XLogP3.23
TPSA98.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.97
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2S,4R)-1-[1-(5-chloro-3-fluoro-2-pyridinyl)cyclopropanecarbonyl]-N-(1-cyanocyclopropyl)-4-pyridin-2-ylsulfanylpyrrolidine-2-carboxamide with MolForge

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Related Compounds

1-[1-(5-chloro-3-fluoro-2-pyridinyl)cyclopropanecarbonyl]-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide
CID 123729540
1-[1-(5-chloro-3-fluoro-2-pyridinyl)cyclopropanecarbonyl]-4-(2-chloro-4-methoxyphenyl)sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide
CID 123422617
(2S,4R)-1-[1-(5-chloro-3-fluoro-2-pyridinyl)cyclopropanecarbonyl]-4-(2-fluoro-5-phenylphenyl)sulfanylpyrrolidine-2-carboxylic acid
CID 118468893
(2S,4R)-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-[1-(3-fluoro-5-methyl-2-pyridinyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide
CID 144576739
4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-[1-(3-fluoro-5-methyl-2-pyridinyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide
CID 123552236
1-[1-(5-chloro-3-fluoro-2-pyridinyl)cyclopropanecarbonyl]-4-(2-fluorophenyl)sulfonyl-N-(1-methylcyclopropyl)pyrrolidine-2-carboxamide
CID 123240487
(2S,4R)-4-(2-chloro-4-fluorophenyl)sulfonyl-1-[2-(5-chloro-3-fluoro-2-pyridinyl)azetidine-2-carbonyl]-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide
CID 71680051
(2S,4R)-2-[(1-cyanocyclopropyl)carbamoyl]-4-(2,6-dichlorophenyl)sulfanylpyrrolidine-1-carboxylic acid
CID 141278720
1-[1-(5-chloro-3-fluoro-2-pyridinyl)cyclopropanecarbonyl]-N-(1-methylcyclopropyl)-4-[2-(1,2,4-triazol-1-yl)phenyl]sulfinylpyrrolidine-2-carboxamide
CID 123398620
[4-[2-[amino-[(Z)-2-aminoethenyl]amino]phenyl]sulfanyl-2-methylpyrrolidin-1-yl]-[1-(5-chloro-3-fluoro-2-pyridinyl)cyclopropyl]methanone
CID 144576723
(2S,4R)-1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-N-(1-cyanocyclopropyl)-4-(2,4-difluorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 59543749
(2S,4R)-1-[1-(5-chloro-3-fluoro-2-pyridinyl)cyclopropanecarbonyl]-4-[3-(4-fluorophenyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid
CID 90042607

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[1-(5-chloro-3-fluoro-2-pyridinyl)cyclopropanecarbonyl]-N-(1-cyanocyclopropyl)-4-pyridin-2-ylsulfanylpyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[1-(5-chloro-3-fluoro-2-pyridinyl)cyclopropanecarbonyl]-N-(1-cyanocyclopropyl)-4-pyridin-2-ylsulfanylpyrrolidine-2-carboxamide (CID 73296440) is (2S,4R)-1-[1-(5-chloro-3-fluoro-2-pyridinyl)cyclopropanecarbonyl]-N-(1-cyanocyclopropyl)-4-pyridin-2-ylsulfanylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[1-(5-chloro-3-fluoro-2-pyridinyl)cyclopropanecarbonyl]-N-(1-cyanocyclopropyl)-4-pyridin-2-ylsulfanylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[1-(5-chloro-3-fluoro-2-pyridinyl)cyclopropanecarbonyl]-N-(1-cyanocyclopropyl)-4-pyridin-2-ylsulfanylpyrrolidine-2-carboxamide is N#CC1(NC(=O)[C@@H]2C[C@@H](Sc3ccccn3)CN2C(=O)C2(c3ncc(Cl)cc3F)CC2)CC1.
What is the InChIKey of (2S,4R)-1-[1-(5-chloro-3-fluoro-2-pyridinyl)cyclopropanecarbonyl]-N-(1-cyanocyclopropyl)-4-pyridin-2-ylsulfanylpyrrolidine-2-carboxamide?
The InChIKey is KNFCJCZEGMPEDX-WBVHZDCISA-N. The full InChI is InChI=1S/C23H21ClFN5O2S/c24-14-9-16(25)19(28-11-14)23(6-7-23)21(32)30-12-15(33-18-3-1-2-8-27-18)10-17(30)20(31)29-22(13-26)4-5-22/h1-3,8-9,11,15,17H,4-7,10,12H2,(H,29,31)/t15-,17+/m1/s1.
What are the key properties of (2S,4R)-1-[1-(5-chloro-3-fluoro-2-pyridinyl)cyclopropanecarbonyl]-N-(1-cyanocyclopropyl)-4-pyridin-2-ylsulfanylpyrrolidine-2-carboxamide?
(2S,4R)-1-[1-(5-chloro-3-fluoro-2-pyridinyl)cyclopropanecarbonyl]-N-(1-cyanocyclopropyl)-4-pyridin-2-ylsulfanylpyrrolidine-2-carboxamide has a molecular weight of 485.97 g/mol, XLogP of 3.23, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[1-(5-chloro-3-fluoro-2-pyridinyl)cyclopropanecarbonyl]-N-(1-cyanocyclopropyl)-4-pyridin-2-ylsulfanylpyrrolidine-2-carboxamide is sourced from PubChem (CID 73296440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).