N-[(3-chloro-2-pyridinyl)methyl]-2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-1'-(oxetan-3-yl)spiro[2H-indole-3,4'-piperidine]-5-carboxamide

C31H32ClFN4O4S — CID 118179256

About N-[(3-chloro-2-pyridinyl)methyl]-2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-1'-(oxetan-3-yl)spiro[2H-indole-3,4'-piperidine]-5-carboxamide

N-[(3-chloro-2-pyridinyl)methyl]-2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-1'-(oxetan-3-yl)spiro[2H-indole-3,4'-piperidine]-5-carboxamide (PubChem CID 118179256) has the molecular formula C31H32ClFN4O4S and a molecular weight of 611.14 g/mol. Its IUPAC name is N-[(3-chloro-2-pyridinyl)methyl]-2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-1'-(oxetan-3-yl)spiro[2H-indole-3,4'-piperidine]-5-carboxamide.

Molecular Properties

• Compound Name: N-[(3-chloro-2-pyridinyl)methyl]-2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-1'-(oxetan-3-yl)spiro[2H-indole-3,4'-piperidine]-5-carboxamide
• PubChem CID: 118179256
• Molecular Formula: C31H32ClFN4O4S
• Molecular Weight: 611.14 g/mol
• Exact Mass: 610.18
• IUPAC Name: N-[(3-chloro-2-pyridinyl)methyl]-2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-1'-(oxetan-3-yl)spiro[2H-indole-3,4'-piperidine]-5-carboxamide
• SMILES: O=C(NCc1ncccc1Cl)c1ccc2c(c1)C1(CCN(C3COC3)CC1)C(C1CC1)N2S(=O)(=O)c1ccc(F)cc1
• InChI: InChI=1S/C31H32ClFN4O4S/c32-26-2-1-13-34-27(26)17-35-30(38)21-5-10-28-25(16-21)31(11-14-36(15-12-31)23-18-41-19-23)29(20-3-4-20)37(28)42(39,40)24-8-6-22(33)7-9-24/h1-2,5-10,13,16,20,23,29H,3-4,11-12,14-15,17-19H2,(H,35,38)
• InChIKey: AQOAWIUNHCWBJG-UHFFFAOYSA-N
• XLogP: 4.52
• TPSA: 91.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	611.14
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-2-pyridinyl)methyl]-2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-1'-(oxetan-3-yl)spiro[2H-indole-3,4'-piperidine]-5-carboxamide?

The IUPAC name of N-[(3-chloro-2-pyridinyl)methyl]-2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-1'-(oxetan-3-yl)spiro[2H-indole-3,4'-piperidine]-5-carboxamide (CID 118179256) is N-[(3-chloro-2-pyridinyl)methyl]-2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-1'-(oxetan-3-yl)spiro[2H-indole-3,4'-piperidine]-5-carboxamide.

What is the SMILES notation for N-[(3-chloro-2-pyridinyl)methyl]-2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-1'-(oxetan-3-yl)spiro[2H-indole-3,4'-piperidine]-5-carboxamide?

The canonical SMILES for N-[(3-chloro-2-pyridinyl)methyl]-2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-1'-(oxetan-3-yl)spiro[2H-indole-3,4'-piperidine]-5-carboxamide is O=C(NCc1ncccc1Cl)c1ccc2c(c1)C1(CCN(C3COC3)CC1)C(C1CC1)N2S(=O)(=O)c1ccc(F)cc1.

What is the InChIKey of N-[(3-chloro-2-pyridinyl)methyl]-2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-1'-(oxetan-3-yl)spiro[2H-indole-3,4'-piperidine]-5-carboxamide?

The InChIKey is AQOAWIUNHCWBJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32ClFN4O4S/c32-26-2-1-13-34-27(26)17-35-30(38)21-5-10-28-25(16-21)31(11-14-36(15-12-31)23-18-41-19-23)29(20-3-4-20)37(28)42(39,40)24-8-6-22(33)7-9-24/h1-2,5-10,13,16,20,23,29H,3-4,11-12,14-15,17-19H2,(H,35,38).

What are the key properties of N-[(3-chloro-2-pyridinyl)methyl]-2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-1'-(oxetan-3-yl)spiro[2H-indole-3,4'-piperidine]-5-carboxamide?

N-[(3-chloro-2-pyridinyl)methyl]-2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-1'-(oxetan-3-yl)spiro[2H-indole-3,4'-piperidine]-5-carboxamide has a molecular weight of 611.14 g/mol, XLogP of 4.52, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3-chloro-2-pyridinyl)methyl]-2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-1'-(oxetan-3-yl)spiro[2H-indole-3,4'-piperidine]-5-carboxamide is sourced from PubChem (CID 118179256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).