2-chloro-N-[1-[3-[(1S)-3,3-dimethylcyclopentyl]propyl]pyrazol-3-yl]sulfonyl-6-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)pyrazol-1-yl]pyridine-3-carboxamide

C31H39ClN6O4S — CID 158069938

About 2-chloro-N-[1-[3-[(1S)-3,3-dimethylcyclopentyl]propyl]pyrazol-3-yl]sulfonyl-6-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)pyrazol-1-yl]pyridine-3-carboxamide

2-chloro-N-[1-[3-[(1S)-3,3-dimethylcyclopentyl]propyl]pyrazol-3-yl]sulfonyl-6-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)pyrazol-1-yl]pyridine-3-carboxamide (PubChem CID 158069938) has the molecular formula C31H39ClN6O4S and a molecular weight of 627.21 g/mol. Its IUPAC name is 2-chloro-N-[1-[3-[(1S)-3,3-dimethylcyclopentyl]propyl]pyrazol-3-yl]sulfonyl-6-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)pyrazol-1-yl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 2-chloro-N-[1-[3-[(1S)-3,3-dimethylcyclopentyl]propyl]pyrazol-3-yl]sulfonyl-6-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)pyrazol-1-yl]pyridine-3-carboxamide
• PubChem CID: 158069938
• Molecular Formula: C31H39ClN6O4S
• Molecular Weight: 627.21 g/mol
• Exact Mass: 626.24
• IUPAC Name: 2-chloro-N-[1-[3-[(1S)-3,3-dimethylcyclopentyl]propyl]pyrazol-3-yl]sulfonyl-6-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)pyrazol-1-yl]pyridine-3-carboxamide
• SMILES: CC1(C)CC[C@@H](CCCn2ccc(S(=O)(=O)NC(=O)c3ccc(-n4ccc(OCCC5C6(CC6)C56CC6)n4)nc3Cl)n2)C1
• InChI: InChI=1S/C31H39ClN6O4S/c1-29(2)11-7-21(20-29)4-3-16-37-17-9-26(35-37)43(40,41)36-28(39)22-5-6-24(33-27(22)32)38-18-8-25(34-38)42-19-10-23-30(12-13-30)31(23)14-15-31/h5-6,8-9,17-18,21,23H,3-4,7,10-16,19-20H2,1-2H3,(H,36,39)/t21-/m1/s1
• InChIKey: KOOPBZOQOHXEEZ-OAQYLSRUSA-N
• XLogP: 5.80
• TPSA: 121.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.21
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[1-[3-[(1S)-3,3-dimethylcyclopentyl]propyl]pyrazol-3-yl]sulfonyl-6-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)pyrazol-1-yl]pyridine-3-carboxamide?

The IUPAC name of 2-chloro-N-[1-[3-[(1S)-3,3-dimethylcyclopentyl]propyl]pyrazol-3-yl]sulfonyl-6-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)pyrazol-1-yl]pyridine-3-carboxamide (CID 158069938) is 2-chloro-N-[1-[3-[(1S)-3,3-dimethylcyclopentyl]propyl]pyrazol-3-yl]sulfonyl-6-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)pyrazol-1-yl]pyridine-3-carboxamide.

What is the SMILES notation for 2-chloro-N-[1-[3-[(1S)-3,3-dimethylcyclopentyl]propyl]pyrazol-3-yl]sulfonyl-6-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)pyrazol-1-yl]pyridine-3-carboxamide?

The canonical SMILES for 2-chloro-N-[1-[3-[(1S)-3,3-dimethylcyclopentyl]propyl]pyrazol-3-yl]sulfonyl-6-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)pyrazol-1-yl]pyridine-3-carboxamide is CC1(C)CC[C@@H](CCCn2ccc(S(=O)(=O)NC(=O)c3ccc(-n4ccc(OCCC5C6(CC6)C56CC6)n4)nc3Cl)n2)C1.

What is the InChIKey of 2-chloro-N-[1-[3-[(1S)-3,3-dimethylcyclopentyl]propyl]pyrazol-3-yl]sulfonyl-6-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)pyrazol-1-yl]pyridine-3-carboxamide?

The InChIKey is KOOPBZOQOHXEEZ-OAQYLSRUSA-N. The full InChI is InChI=1S/C31H39ClN6O4S/c1-29(2)11-7-21(20-29)4-3-16-37-17-9-26(35-37)43(40,41)36-28(39)22-5-6-24(33-27(22)32)38-18-8-25(34-38)42-19-10-23-30(12-13-30)31(23)14-15-31/h5-6,8-9,17-18,21,23H,3-4,7,10-16,19-20H2,1-2H3,(H,36,39)/t21-/m1/s1.

What are the key properties of 2-chloro-N-[1-[3-[(1S)-3,3-dimethylcyclopentyl]propyl]pyrazol-3-yl]sulfonyl-6-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)pyrazol-1-yl]pyridine-3-carboxamide?

2-chloro-N-[1-[3-[(1S)-3,3-dimethylcyclopentyl]propyl]pyrazol-3-yl]sulfonyl-6-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)pyrazol-1-yl]pyridine-3-carboxamide has a molecular weight of 627.21 g/mol, XLogP of 5.80, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[1-[3-[(1S)-3,3-dimethylcyclopentyl]propyl]pyrazol-3-yl]sulfonyl-6-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)pyrazol-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 158069938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).