(2S,4R)-1-[1-(5-chloro-3-fluoro-2-pyridinyl)cyclopropanecarbonyl]-4-[2-chloro-4-(2-methyl-4-pyridinyl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide

C30H26Cl2FN5O4S — CID 73297216

IUPAC(2S,4R)-1-[1-(5-chloro-3-fluoro-2-pyridinyl)cyclopropanecarbonyl]-4-[2-chloro-4-(2-methyl-4-pyridinyl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide
SMILESCc1cc(-c2ccc(S(=O)(=O)[C@@H]3C[C@@H](C(=O)NC4(C#N)CC4)N(C(=O)C4(c5ncc(Cl)cc5F)CC4)C3)c(Cl)c2)ccn1
InChIInChI=1S/C30H26Cl2FN5O4S/c1-17-10-19(4-9-35-17)18-2-3-25(22(32)11-18)43(41,42)21-13-24(27(39)37-29(16-34)5-6-29)38(15-21)28(40)30(7-8-30)26-23(33)12-20(31)14-36-26/h2-4,9-12,14,21,24H,5-8,13,15H2,1H3,(H,37,39)/t21-,24+/m1/s1
InChIKeyXSAIUGYZCYGLEW-QPPBQGQZSA-N
MW642.54 g/mol
LogP4.55
Rot. Bonds7

About (2S,4R)-1-[1-(5-chloro-3-fluoro-2-pyridinyl)cyclopropanecarbonyl]-4-[2-chloro-4-(2-methyl-4-pyridinyl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide

(2S,4R)-1-[1-(5-chloro-3-fluoro-2-pyridinyl)cyclopropanecarbonyl]-4-[2-chloro-4-(2-methyl-4-pyridinyl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide (PubChem CID 73297216) has the molecular formula C30H26Cl2FN5O4S and a molecular weight of 642.54 g/mol. Its IUPAC name is (2S,4R)-1-[1-(5-chloro-3-fluoro-2-pyridinyl)cyclopropanecarbonyl]-4-[2-chloro-4-(2-methyl-4-pyridinyl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[1-(5-chloro-3-fluoro-2-pyridinyl)cyclopropanecarbonyl]-4-[2-chloro-4-(2-methyl-4-pyridinyl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide
PubChem CID73297216
Molecular FormulaC30H26Cl2FN5O4S
Molecular Weight642.54 g/mol
Exact Mass641.11
IUPAC Name(2S,4R)-1-[1-(5-chloro-3-fluoro-2-pyridinyl)cyclopropanecarbonyl]-4-[2-chloro-4-(2-methyl-4-pyridinyl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide
SMILESCc1cc(-c2ccc(S(=O)(=O)[C@@H]3C[C@@H](C(=O)NC4(C#N)CC4)N(C(=O)C4(c5ncc(Cl)cc5F)CC4)C3)c(Cl)c2)ccn1
InChIInChI=1S/C30H26Cl2FN5O4S/c1-17-10-19(4-9-35-17)18-2-3-25(22(32)11-18)43(41,42)21-13-24(27(39)37-29(16-34)5-6-29)38(15-21)28(40)30(7-8-30)26-23(33)12-20(31)14-36-26/h2-4,9-12,14,21,24H,5-8,13,15H2,1H3,(H,37,39)/t21-,24+/m1/s1
InChIKeyXSAIUGYZCYGLEW-QPPBQGQZSA-N
XLogP4.55
TPSA133.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500642.54
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (2S,4R)-1-[1-(5-chloro-3-fluoro-2-pyridinyl)cyclopropanecarbonyl]-4-[2-chloro-4-(2-methyl-4-pyridinyl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[1-(5-chloro-3-fluoro-2-pyridinyl)cyclopropanecarbonyl]-4-[2-chloro-4-(2-methyl-4-pyridinyl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[1-(5-chloro-3-fluoro-2-pyridinyl)cyclopropanecarbonyl]-4-[2-chloro-4-(2-methyl-4-pyridinyl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide (CID 73297216) is (2S,4R)-1-[1-(5-chloro-3-fluoro-2-pyridinyl)cyclopropanecarbonyl]-4-[2-chloro-4-(2-methyl-4-pyridinyl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[1-(5-chloro-3-fluoro-2-pyridinyl)cyclopropanecarbonyl]-4-[2-chloro-4-(2-methyl-4-pyridinyl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[1-(5-chloro-3-fluoro-2-pyridinyl)cyclopropanecarbonyl]-4-[2-chloro-4-(2-methyl-4-pyridinyl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide is Cc1cc(-c2ccc(S(=O)(=O)[C@@H]3C[C@@H](C(=O)NC4(C#N)CC4)N(C(=O)C4(c5ncc(Cl)cc5F)CC4)C3)c(Cl)c2)ccn1.
What is the InChIKey of (2S,4R)-1-[1-(5-chloro-3-fluoro-2-pyridinyl)cyclopropanecarbonyl]-4-[2-chloro-4-(2-methyl-4-pyridinyl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide?
The InChIKey is XSAIUGYZCYGLEW-QPPBQGQZSA-N. The full InChI is InChI=1S/C30H26Cl2FN5O4S/c1-17-10-19(4-9-35-17)18-2-3-25(22(32)11-18)43(41,42)21-13-24(27(39)37-29(16-34)5-6-29)38(15-21)28(40)30(7-8-30)26-23(33)12-20(31)14-36-26/h2-4,9-12,14,21,24H,5-8,13,15H2,1H3,(H,37,39)/t21-,24+/m1/s1.
What are the key properties of (2S,4R)-1-[1-(5-chloro-3-fluoro-2-pyridinyl)cyclopropanecarbonyl]-4-[2-chloro-4-(2-methyl-4-pyridinyl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide?
(2S,4R)-1-[1-(5-chloro-3-fluoro-2-pyridinyl)cyclopropanecarbonyl]-4-[2-chloro-4-(2-methyl-4-pyridinyl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide has a molecular weight of 642.54 g/mol, XLogP of 4.55, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[1-(5-chloro-3-fluoro-2-pyridinyl)cyclopropanecarbonyl]-4-[2-chloro-4-(2-methyl-4-pyridinyl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 73297216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).