(2S,4R)-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-[1-(4,4-difluorocyclohexyl)azetidine-2-carbonyl]pyrrolidine-2-carboxamide

C25H29ClF2N4O4S — CID 71711903

About (2S,4R)-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-[1-(4,4-difluorocyclohexyl)azetidine-2-carbonyl]pyrrolidine-2-carboxamide

(2S,4R)-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-[1-(4,4-difluorocyclohexyl)azetidine-2-carbonyl]pyrrolidine-2-carboxamide (PubChem CID 71711903) has the molecular formula C25H29ClF2N4O4S and a molecular weight of 555.05 g/mol. Its IUPAC name is (2S,4R)-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-[1-(4,4-difluorocyclohexyl)azetidine-2-carbonyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-[1-(4,4-difluorocyclohexyl)azetidine-2-carbonyl]pyrrolidine-2-carboxamide
• PubChem CID: 71711903
• Molecular Formula: C25H29ClF2N4O4S
• Molecular Weight: 555.05 g/mol
• Exact Mass: 554.16
• IUPAC Name: (2S,4R)-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-[1-(4,4-difluorocyclohexyl)azetidine-2-carbonyl]pyrrolidine-2-carboxamide
• SMILES: N#CC1(NC(=O)[C@@H]2C[C@@H](S(=O)(=O)c3ccccc3Cl)CN2C(=O)C2CCN2C2CCC(F)(F)CC2)CC1
• InChI: InChI=1S/C25H29ClF2N4O4S/c26-18-3-1-2-4-21(18)37(35,36)17-13-20(22(33)30-24(15-29)10-11-24)32(14-17)23(34)19-7-12-31(19)16-5-8-25(27,28)9-6-16/h1-4,16-17,19-20H,5-14H2,(H,30,33)/t17-,19?,20+/m1/s1
• InChIKey: VWPVPXJZKRARNM-BPYOIECJSA-N
• XLogP: 2.91
• TPSA: 110.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.05
LogP ≤ 5	2.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-[1-(4,4-difluorocyclohexyl)azetidine-2-carbonyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-[1-(4,4-difluorocyclohexyl)azetidine-2-carbonyl]pyrrolidine-2-carboxamide (CID 71711903) is (2S,4R)-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-[1-(4,4-difluorocyclohexyl)azetidine-2-carbonyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-[1-(4,4-difluorocyclohexyl)azetidine-2-carbonyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-[1-(4,4-difluorocyclohexyl)azetidine-2-carbonyl]pyrrolidine-2-carboxamide is N#CC1(NC(=O)[C@@H]2C[C@@H](S(=O)(=O)c3ccccc3Cl)CN2C(=O)C2CCN2C2CCC(F)(F)CC2)CC1.

What is the InChIKey of (2S,4R)-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-[1-(4,4-difluorocyclohexyl)azetidine-2-carbonyl]pyrrolidine-2-carboxamide?

The InChIKey is VWPVPXJZKRARNM-BPYOIECJSA-N. The full InChI is InChI=1S/C25H29ClF2N4O4S/c26-18-3-1-2-4-21(18)37(35,36)17-13-20(22(33)30-24(15-29)10-11-24)32(14-17)23(34)19-7-12-31(19)16-5-8-25(27,28)9-6-16/h1-4,16-17,19-20H,5-14H2,(H,30,33)/t17-,19?,20+/m1/s1.

What are the key properties of (2S,4R)-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-[1-(4,4-difluorocyclohexyl)azetidine-2-carbonyl]pyrrolidine-2-carboxamide?

(2S,4R)-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-[1-(4,4-difluorocyclohexyl)azetidine-2-carbonyl]pyrrolidine-2-carboxamide has a molecular weight of 555.05 g/mol, XLogP of 2.91, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-[1-(4,4-difluorocyclohexyl)azetidine-2-carbonyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 71711903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).