N-[4-[(1-benzoyl-6'-fluoro-2'-oxospiro[azetidine-3,3'-indole]-1'-yl)methyl]cyclohexyl]-5-chloro-2-(difluoromethyl)pyridine-3-carboxamide

C31H28ClF3N4O3 — CID 166653410

About N-[4-[(1-benzoyl-6'-fluoro-2'-oxospiro[azetidine-3,3'-indole]-1'-yl)methyl]cyclohexyl]-5-chloro-2-(difluoromethyl)pyridine-3-carboxamide

N-[4-[(1-benzoyl-6'-fluoro-2'-oxospiro[azetidine-3,3'-indole]-1'-yl)methyl]cyclohexyl]-5-chloro-2-(difluoromethyl)pyridine-3-carboxamide (PubChem CID 166653410) has the molecular formula C31H28ClF3N4O3 and a molecular weight of 597.04 g/mol. Its IUPAC name is N-[4-[(1-benzoyl-6'-fluoro-2'-oxospiro[azetidine-3,3'-indole]-1'-yl)methyl]cyclohexyl]-5-chloro-2-(difluoromethyl)pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[4-[(1-benzoyl-6'-fluoro-2'-oxospiro[azetidine-3,3'-indole]-1'-yl)methyl]cyclohexyl]-5-chloro-2-(difluoromethyl)pyridine-3-carboxamide
• PubChem CID: 166653410
• Molecular Formula: C31H28ClF3N4O3
• Molecular Weight: 597.04 g/mol
• Exact Mass: 596.18
• IUPAC Name: N-[4-[(1-benzoyl-6'-fluoro-2'-oxospiro[azetidine-3,3'-indole]-1'-yl)methyl]cyclohexyl]-5-chloro-2-(difluoromethyl)pyridine-3-carboxamide
• SMILES: O=C(NC1CCC(CN2C(=O)C3(CN(C(=O)c4ccccc4)C3)c3ccc(F)cc32)CC1)c1cc(Cl)cnc1C(F)F
• InChI: InChI=1S/C31H28ClF3N4O3/c32-20-12-23(26(27(34)35)36-14-20)28(40)37-22-9-6-18(7-10-22)15-39-25-13-21(33)8-11-24(25)31(30(39)42)16-38(17-31)29(41)19-4-2-1-3-5-19/h1-5,8,11-14,18,22,27H,6-7,9-10,15-17H2,(H,37,40)
• InChIKey: YBRREAHXWKQFPZ-UHFFFAOYSA-N
• XLogP: 5.54
• TPSA: 82.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.04
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[4-[(1-benzoyl-6'-fluoro-2'-oxospiro[azetidine-3,3'-indole]-1'-yl)methyl]cyclohexyl]-5-chloro-2-(difluoromethyl)pyridine-3-carboxamide?

The IUPAC name of N-[4-[(1-benzoyl-6'-fluoro-2'-oxospiro[azetidine-3,3'-indole]-1'-yl)methyl]cyclohexyl]-5-chloro-2-(difluoromethyl)pyridine-3-carboxamide (CID 166653410) is N-[4-[(1-benzoyl-6'-fluoro-2'-oxospiro[azetidine-3,3'-indole]-1'-yl)methyl]cyclohexyl]-5-chloro-2-(difluoromethyl)pyridine-3-carboxamide.

What is the SMILES notation for N-[4-[(1-benzoyl-6'-fluoro-2'-oxospiro[azetidine-3,3'-indole]-1'-yl)methyl]cyclohexyl]-5-chloro-2-(difluoromethyl)pyridine-3-carboxamide?

The canonical SMILES for N-[4-[(1-benzoyl-6'-fluoro-2'-oxospiro[azetidine-3,3'-indole]-1'-yl)methyl]cyclohexyl]-5-chloro-2-(difluoromethyl)pyridine-3-carboxamide is O=C(NC1CCC(CN2C(=O)C3(CN(C(=O)c4ccccc4)C3)c3ccc(F)cc32)CC1)c1cc(Cl)cnc1C(F)F.

What is the InChIKey of N-[4-[(1-benzoyl-6'-fluoro-2'-oxospiro[azetidine-3,3'-indole]-1'-yl)methyl]cyclohexyl]-5-chloro-2-(difluoromethyl)pyridine-3-carboxamide?

The InChIKey is YBRREAHXWKQFPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28ClF3N4O3/c32-20-12-23(26(27(34)35)36-14-20)28(40)37-22-9-6-18(7-10-22)15-39-25-13-21(33)8-11-24(25)31(30(39)42)16-38(17-31)29(41)19-4-2-1-3-5-19/h1-5,8,11-14,18,22,27H,6-7,9-10,15-17H2,(H,37,40).

What are the key properties of N-[4-[(1-benzoyl-6'-fluoro-2'-oxospiro[azetidine-3,3'-indole]-1'-yl)methyl]cyclohexyl]-5-chloro-2-(difluoromethyl)pyridine-3-carboxamide?

N-[4-[(1-benzoyl-6'-fluoro-2'-oxospiro[azetidine-3,3'-indole]-1'-yl)methyl]cyclohexyl]-5-chloro-2-(difluoromethyl)pyridine-3-carboxamide has a molecular weight of 597.04 g/mol, XLogP of 5.54, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(1-benzoyl-6'-fluoro-2'-oxospiro[azetidine-3,3'-indole]-1'-yl)methyl]cyclohexyl]-5-chloro-2-(difluoromethyl)pyridine-3-carboxamide is sourced from PubChem (CID 166653410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).