(1S)-N-[(1S)-1-(4-chloro-3-fluorophenyl)ethyl]-2-[(3S)-1-(3-cyanoazetidin-1-yl)sulfonylpiperidine-3-carbonyl]cyclopentane-1-carboxamide

C24H30ClFN4O4S — CID 162779722

About (1S)-N-[(1S)-1-(4-chloro-3-fluorophenyl)ethyl]-2-[(3S)-1-(3-cyanoazetidin-1-yl)sulfonylpiperidine-3-carbonyl]cyclopentane-1-carboxamide

(1S)-N-[(1S)-1-(4-chloro-3-fluorophenyl)ethyl]-2-[(3S)-1-(3-cyanoazetidin-1-yl)sulfonylpiperidine-3-carbonyl]cyclopentane-1-carboxamide (PubChem CID 162779722) has the molecular formula C24H30ClFN4O4S and a molecular weight of 525.05 g/mol. Its IUPAC name is (1S)-N-[(1S)-1-(4-chloro-3-fluorophenyl)ethyl]-2-[(3S)-1-(3-cyanoazetidin-1-yl)sulfonylpiperidine-3-carbonyl]cyclopentane-1-carboxamide.

Molecular Properties

• Compound Name: (1S)-N-[(1S)-1-(4-chloro-3-fluorophenyl)ethyl]-2-[(3S)-1-(3-cyanoazetidin-1-yl)sulfonylpiperidine-3-carbonyl]cyclopentane-1-carboxamide
• PubChem CID: 162779722
• Molecular Formula: C24H30ClFN4O4S
• Molecular Weight: 525.05 g/mol
• Exact Mass: 524.17
• IUPAC Name: (1S)-N-[(1S)-1-(4-chloro-3-fluorophenyl)ethyl]-2-[(3S)-1-(3-cyanoazetidin-1-yl)sulfonylpiperidine-3-carbonyl]cyclopentane-1-carboxamide
• SMILES: C[C@H](NC(=O)[C@H]1CCCC1C(=O)[C@H]1CCCN(S(=O)(=O)N2CC(C#N)C2)C1)c1ccc(Cl)c(F)c1
• InChI: InChI=1S/C24H30ClFN4O4S/c1-15(17-7-8-21(25)22(26)10-17)28-24(32)20-6-2-5-19(20)23(31)18-4-3-9-29(14-18)35(33,34)30-12-16(11-27)13-30/h7-8,10,15-16,18-20H,2-6,9,12-14H2,1H3,(H,28,32)/t15-,18-,19?,20-/m0/s1
• InChIKey: YFSOSFDFZJLATC-GZKUECPQSA-N
• XLogP: 3.05
• TPSA: 110.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.05
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (1S)-N-[(1S)-1-(4-chloro-3-fluorophenyl)ethyl]-2-[(3S)-1-(3-cyanoazetidin-1-yl)sulfonylpiperidine-3-carbonyl]cyclopentane-1-carboxamide?

The IUPAC name of (1S)-N-[(1S)-1-(4-chloro-3-fluorophenyl)ethyl]-2-[(3S)-1-(3-cyanoazetidin-1-yl)sulfonylpiperidine-3-carbonyl]cyclopentane-1-carboxamide (CID 162779722) is (1S)-N-[(1S)-1-(4-chloro-3-fluorophenyl)ethyl]-2-[(3S)-1-(3-cyanoazetidin-1-yl)sulfonylpiperidine-3-carbonyl]cyclopentane-1-carboxamide.

What is the SMILES notation for (1S)-N-[(1S)-1-(4-chloro-3-fluorophenyl)ethyl]-2-[(3S)-1-(3-cyanoazetidin-1-yl)sulfonylpiperidine-3-carbonyl]cyclopentane-1-carboxamide?

The canonical SMILES for (1S)-N-[(1S)-1-(4-chloro-3-fluorophenyl)ethyl]-2-[(3S)-1-(3-cyanoazetidin-1-yl)sulfonylpiperidine-3-carbonyl]cyclopentane-1-carboxamide is C[C@H](NC(=O)[C@H]1CCCC1C(=O)[C@H]1CCCN(S(=O)(=O)N2CC(C#N)C2)C1)c1ccc(Cl)c(F)c1.

What is the InChIKey of (1S)-N-[(1S)-1-(4-chloro-3-fluorophenyl)ethyl]-2-[(3S)-1-(3-cyanoazetidin-1-yl)sulfonylpiperidine-3-carbonyl]cyclopentane-1-carboxamide?

The InChIKey is YFSOSFDFZJLATC-GZKUECPQSA-N. The full InChI is InChI=1S/C24H30ClFN4O4S/c1-15(17-7-8-21(25)22(26)10-17)28-24(32)20-6-2-5-19(20)23(31)18-4-3-9-29(14-18)35(33,34)30-12-16(11-27)13-30/h7-8,10,15-16,18-20H,2-6,9,12-14H2,1H3,(H,28,32)/t15-,18-,19?,20-/m0/s1.

What are the key properties of (1S)-N-[(1S)-1-(4-chloro-3-fluorophenyl)ethyl]-2-[(3S)-1-(3-cyanoazetidin-1-yl)sulfonylpiperidine-3-carbonyl]cyclopentane-1-carboxamide?

(1S)-N-[(1S)-1-(4-chloro-3-fluorophenyl)ethyl]-2-[(3S)-1-(3-cyanoazetidin-1-yl)sulfonylpiperidine-3-carbonyl]cyclopentane-1-carboxamide has a molecular weight of 525.05 g/mol, XLogP of 3.05, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-N-[(1S)-1-(4-chloro-3-fluorophenyl)ethyl]-2-[(3S)-1-(3-cyanoazetidin-1-yl)sulfonylpiperidine-3-carbonyl]cyclopentane-1-carboxamide is sourced from PubChem (CID 162779722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).