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

C30H26ClFIN5O4S — CID 73058381

IUPAC(2S,4R)-4-[2-chloro-4-(2-methyl-3-pyridinyl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-[1-(3-fluoro-5-iodo-2-pyridinyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide
SMILESCc1ncccc1-c1ccc(S(=O)(=O)[C@@H]2C[C@@H](C(=O)NC3(C#N)CC3)N(C(=O)C3(c4ncc(I)cc4F)CC3)C2)c(Cl)c1
InChIInChI=1S/C30H26ClFIN5O4S/c1-17-21(3-2-10-35-17)18-4-5-25(22(31)11-18)43(41,42)20-13-24(27(39)37-29(16-34)6-7-29)38(15-20)28(40)30(8-9-30)26-23(32)12-19(33)14-36-26/h2-5,10-12,14,20,24H,6-9,13,15H2,1H3,(H,37,39)/t20-,24+/m1/s1
InChIKeyNWBGYSJMEUHJPR-YKSBVNFPSA-N
MW733.99 g/mol
LogP4.50
Rot. Bonds7

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

(2S,4R)-4-[2-chloro-4-(2-methyl-3-pyridinyl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-[1-(3-fluoro-5-iodo-2-pyridinyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide (PubChem CID 73058381) has the molecular formula C30H26ClFIN5O4S and a molecular weight of 733.99 g/mol. Its IUPAC name is (2S,4R)-4-[2-chloro-4-(2-methyl-3-pyridinyl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-[1-(3-fluoro-5-iodo-2-pyridinyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-4-[2-chloro-4-(2-methyl-3-pyridinyl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-[1-(3-fluoro-5-iodo-2-pyridinyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide
PubChem CID73058381
Molecular FormulaC30H26ClFIN5O4S
Molecular Weight733.99 g/mol
Exact Mass733.04
IUPAC Name(2S,4R)-4-[2-chloro-4-(2-methyl-3-pyridinyl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-[1-(3-fluoro-5-iodo-2-pyridinyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide
SMILESCc1ncccc1-c1ccc(S(=O)(=O)[C@@H]2C[C@@H](C(=O)NC3(C#N)CC3)N(C(=O)C3(c4ncc(I)cc4F)CC3)C2)c(Cl)c1
InChIInChI=1S/C30H26ClFIN5O4S/c1-17-21(3-2-10-35-17)18-4-5-25(22(31)11-18)43(41,42)20-13-24(27(39)37-29(16-34)6-7-29)38(15-20)28(40)30(8-9-30)26-23(32)12-19(33)14-36-26/h2-5,10-12,14,20,24H,6-9,13,15H2,1H3,(H,37,39)/t20-,24+/m1/s1
InChIKeyNWBGYSJMEUHJPR-YKSBVNFPSA-N
XLogP4.50
TPSA133.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500733.99
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-[2-chloro-4-(2-methyl-3-pyridinyl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-[1-(3-fluoro-5-iodo-2-pyridinyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-4-[2-chloro-4-(2-methyl-3-pyridinyl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-[1-(3-fluoro-5-iodo-2-pyridinyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide (CID 73058381) is (2S,4R)-4-[2-chloro-4-(2-methyl-3-pyridinyl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-[1-(3-fluoro-5-iodo-2-pyridinyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-4-[2-chloro-4-(2-methyl-3-pyridinyl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-[1-(3-fluoro-5-iodo-2-pyridinyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-4-[2-chloro-4-(2-methyl-3-pyridinyl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-[1-(3-fluoro-5-iodo-2-pyridinyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide is Cc1ncccc1-c1ccc(S(=O)(=O)[C@@H]2C[C@@H](C(=O)NC3(C#N)CC3)N(C(=O)C3(c4ncc(I)cc4F)CC3)C2)c(Cl)c1.
What is the InChIKey of (2S,4R)-4-[2-chloro-4-(2-methyl-3-pyridinyl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-[1-(3-fluoro-5-iodo-2-pyridinyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide?
The InChIKey is NWBGYSJMEUHJPR-YKSBVNFPSA-N. The full InChI is InChI=1S/C30H26ClFIN5O4S/c1-17-21(3-2-10-35-17)18-4-5-25(22(31)11-18)43(41,42)20-13-24(27(39)37-29(16-34)6-7-29)38(15-20)28(40)30(8-9-30)26-23(32)12-19(33)14-36-26/h2-5,10-12,14,20,24H,6-9,13,15H2,1H3,(H,37,39)/t20-,24+/m1/s1.
What are the key properties of (2S,4R)-4-[2-chloro-4-(2-methyl-3-pyridinyl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-[1-(3-fluoro-5-iodo-2-pyridinyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide?
(2S,4R)-4-[2-chloro-4-(2-methyl-3-pyridinyl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-[1-(3-fluoro-5-iodo-2-pyridinyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide has a molecular weight of 733.99 g/mol, XLogP of 4.50, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-[2-chloro-4-(2-methyl-3-pyridinyl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-[1-(3-fluoro-5-iodo-2-pyridinyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 73058381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).