N-[1'-acetyl-2-cyclopropyl-1-(4-fluorophenyl)sulfonylspiro[2H-indole-3,4'-piperidine]-5-yl]-2-(difluoromethyl)pyridine-3-carboxamide

C30H29F3N4O4S — CID 118179063

About N-[1'-acetyl-2-cyclopropyl-1-(4-fluorophenyl)sulfonylspiro[2H-indole-3,4'-piperidine]-5-yl]-2-(difluoromethyl)pyridine-3-carboxamide

N-[1'-acetyl-2-cyclopropyl-1-(4-fluorophenyl)sulfonylspiro[2H-indole-3,4'-piperidine]-5-yl]-2-(difluoromethyl)pyridine-3-carboxamide (PubChem CID 118179063) has the molecular formula C30H29F3N4O4S and a molecular weight of 598.65 g/mol. Its IUPAC name is N-[1'-acetyl-2-cyclopropyl-1-(4-fluorophenyl)sulfonylspiro[2H-indole-3,4'-piperidine]-5-yl]-2-(difluoromethyl)pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[1'-acetyl-2-cyclopropyl-1-(4-fluorophenyl)sulfonylspiro[2H-indole-3,4'-piperidine]-5-yl]-2-(difluoromethyl)pyridine-3-carboxamide
• PubChem CID: 118179063
• Molecular Formula: C30H29F3N4O4S
• Molecular Weight: 598.65 g/mol
• Exact Mass: 598.19
• IUPAC Name: N-[1'-acetyl-2-cyclopropyl-1-(4-fluorophenyl)sulfonylspiro[2H-indole-3,4'-piperidine]-5-yl]-2-(difluoromethyl)pyridine-3-carboxamide
• SMILES: CC(=O)N1CCC2(CC1)c1cc(NC(=O)c3cccnc3C(F)F)ccc1N(S(=O)(=O)c1ccc(F)cc1)C2C1CC1
• InChI: InChI=1S/C30H29F3N4O4S/c1-18(38)36-15-12-30(13-16-36)24-17-21(35-29(39)23-3-2-14-34-26(23)28(32)33)8-11-25(24)37(27(30)19-4-5-19)42(40,41)22-9-6-20(31)7-10-22/h2-3,6-11,14,17,19,27-28H,4-5,12-13,15-16H2,1H3,(H,35,39)
• InChIKey: CNSYSZPNHGMLOU-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 99.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.65
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[1'-acetyl-2-cyclopropyl-1-(4-fluorophenyl)sulfonylspiro[2H-indole-3,4'-piperidine]-5-yl]-2-(difluoromethyl)pyridine-3-carboxamide?

The IUPAC name of N-[1'-acetyl-2-cyclopropyl-1-(4-fluorophenyl)sulfonylspiro[2H-indole-3,4'-piperidine]-5-yl]-2-(difluoromethyl)pyridine-3-carboxamide (CID 118179063) is N-[1'-acetyl-2-cyclopropyl-1-(4-fluorophenyl)sulfonylspiro[2H-indole-3,4'-piperidine]-5-yl]-2-(difluoromethyl)pyridine-3-carboxamide.

What is the SMILES notation for N-[1'-acetyl-2-cyclopropyl-1-(4-fluorophenyl)sulfonylspiro[2H-indole-3,4'-piperidine]-5-yl]-2-(difluoromethyl)pyridine-3-carboxamide?

The canonical SMILES for N-[1'-acetyl-2-cyclopropyl-1-(4-fluorophenyl)sulfonylspiro[2H-indole-3,4'-piperidine]-5-yl]-2-(difluoromethyl)pyridine-3-carboxamide is CC(=O)N1CCC2(CC1)c1cc(NC(=O)c3cccnc3C(F)F)ccc1N(S(=O)(=O)c1ccc(F)cc1)C2C1CC1.

What is the InChIKey of N-[1'-acetyl-2-cyclopropyl-1-(4-fluorophenyl)sulfonylspiro[2H-indole-3,4'-piperidine]-5-yl]-2-(difluoromethyl)pyridine-3-carboxamide?

The InChIKey is CNSYSZPNHGMLOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F3N4O4S/c1-18(38)36-15-12-30(13-16-36)24-17-21(35-29(39)23-3-2-14-34-26(23)28(32)33)8-11-25(24)37(27(30)19-4-5-19)42(40,41)22-9-6-20(31)7-10-22/h2-3,6-11,14,17,19,27-28H,4-5,12-13,15-16H2,1H3,(H,35,39).

What are the key properties of N-[1'-acetyl-2-cyclopropyl-1-(4-fluorophenyl)sulfonylspiro[2H-indole-3,4'-piperidine]-5-yl]-2-(difluoromethyl)pyridine-3-carboxamide?

N-[1'-acetyl-2-cyclopropyl-1-(4-fluorophenyl)sulfonylspiro[2H-indole-3,4'-piperidine]-5-yl]-2-(difluoromethyl)pyridine-3-carboxamide has a molecular weight of 598.65 g/mol, XLogP of 5.28, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1'-acetyl-2-cyclopropyl-1-(4-fluorophenyl)sulfonylspiro[2H-indole-3,4'-piperidine]-5-yl]-2-(difluoromethyl)pyridine-3-carboxamide is sourced from PubChem (CID 118179063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).