(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

C24H21Cl2F2N5O4S — CID 71680051

About (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

(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 (PubChem CID 71680051) has the molecular formula C24H21Cl2F2N5O4S and a molecular weight of 584.43 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 71680051
• Molecular Formula: C24H21Cl2F2N5O4S
• Molecular Weight: 584.43 g/mol
• Exact Mass: 583.07
• IUPAC Name: (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
• SMILES: N#CC1(NC(=O)[C@@H]2C[C@@H](S(=O)(=O)c3ccc(F)cc3Cl)CN2C(=O)C2(c3ncc(Cl)cc3F)CCN2)CC1
• InChI: InChI=1S/C24H21Cl2F2N5O4S/c25-13-7-17(28)20(30-10-13)24(5-6-31-24)22(35)33-11-15(9-18(33)21(34)32-23(12-29)3-4-23)38(36,37)19-2-1-14(27)8-16(19)26/h1-2,7-8,10,15,18,31H,3-6,9,11H2,(H,32,34)/t15-,18+,24?/m1/s1
• InChIKey: JZLWWEAJMOECOO-YNPWLRABSA-N
• XLogP: 2.47
• TPSA: 132.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.43
LogP ≤ 5	2.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is N#CC1(NC(=O)[C@@H]2C[C@@H](S(=O)(=O)c3ccc(F)cc3Cl)CN2C(=O)C2(c3ncc(Cl)cc3F)CCN2)CC1.

What is the InChIKey of (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?

The InChIKey is JZLWWEAJMOECOO-YNPWLRABSA-N. The full InChI is InChI=1S/C24H21Cl2F2N5O4S/c25-13-7-17(28)20(30-10-13)24(5-6-31-24)22(35)33-11-15(9-18(33)21(34)32-23(12-29)3-4-23)38(36,37)19-2-1-14(27)8-16(19)26/h1-2,7-8,10,15,18,31H,3-6,9,11H2,(H,32,34)/t15-,18+,24?/m1/s1.

What are the key properties of (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?

(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 has a molecular weight of 584.43 g/mol, XLogP of 2.47, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 71680051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).