N-(2,2-difluorocyclohexyl)-2-[1'-(1H-indazole-5-carbonyl)-4-methyl-2-oxospiro[indole-3,4'-piperidine]-1-yl]acetamide

C29H31F2N5O3 — CID 130323680

About N-(2,2-difluorocyclohexyl)-2-[1'-(1H-indazole-5-carbonyl)-4-methyl-2-oxospiro[indole-3,4'-piperidine]-1-yl]acetamide

N-(2,2-difluorocyclohexyl)-2-[1'-(1H-indazole-5-carbonyl)-4-methyl-2-oxospiro[indole-3,4'-piperidine]-1-yl]acetamide (PubChem CID 130323680) has the molecular formula C29H31F2N5O3 and a molecular weight of 535.60 g/mol. Its IUPAC name is N-(2,2-difluorocyclohexyl)-2-[1'-(1H-indazole-5-carbonyl)-4-methyl-2-oxospiro[indole-3,4'-piperidine]-1-yl]acetamide.

Molecular Properties

• Compound Name: N-(2,2-difluorocyclohexyl)-2-[1'-(1H-indazole-5-carbonyl)-4-methyl-2-oxospiro[indole-3,4'-piperidine]-1-yl]acetamide
• PubChem CID: 130323680
• Molecular Formula: C29H31F2N5O3
• Molecular Weight: 535.60 g/mol
• Exact Mass: 535.24
• IUPAC Name: N-(2,2-difluorocyclohexyl)-2-[1'-(1H-indazole-5-carbonyl)-4-methyl-2-oxospiro[indole-3,4'-piperidine]-1-yl]acetamide
• SMILES: Cc1cccc2c1C1(CCN(C(=O)c3ccc4[nH]ncc4c3)CC1)C(=O)N2CC(=O)NC1CCCCC1(F)F
• InChI: InChI=1S/C29H31F2N5O3/c1-18-5-4-6-22-25(18)28(27(39)36(22)17-24(37)33-23-7-2-3-10-29(23,30)31)11-13-35(14-12-28)26(38)19-8-9-21-20(15-19)16-32-34-21/h4-6,8-9,15-16,23H,2-3,7,10-14,17H2,1H3,(H,32,34)(H,33,37)
• InChIKey: GJSSPRPTZCJJDS-UHFFFAOYSA-N
• XLogP: 4.09
• TPSA: 98.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.60
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-(2,2-difluorocyclohexyl)-2-[1'-(1H-indazole-5-carbonyl)-4-methyl-2-oxospiro[indole-3,4'-piperidine]-1-yl]acetamide?

The IUPAC name of N-(2,2-difluorocyclohexyl)-2-[1'-(1H-indazole-5-carbonyl)-4-methyl-2-oxospiro[indole-3,4'-piperidine]-1-yl]acetamide (CID 130323680) is N-(2,2-difluorocyclohexyl)-2-[1'-(1H-indazole-5-carbonyl)-4-methyl-2-oxospiro[indole-3,4'-piperidine]-1-yl]acetamide.

What is the SMILES notation for N-(2,2-difluorocyclohexyl)-2-[1'-(1H-indazole-5-carbonyl)-4-methyl-2-oxospiro[indole-3,4'-piperidine]-1-yl]acetamide?

The canonical SMILES for N-(2,2-difluorocyclohexyl)-2-[1'-(1H-indazole-5-carbonyl)-4-methyl-2-oxospiro[indole-3,4'-piperidine]-1-yl]acetamide is Cc1cccc2c1C1(CCN(C(=O)c3ccc4[nH]ncc4c3)CC1)C(=O)N2CC(=O)NC1CCCCC1(F)F.

What is the InChIKey of N-(2,2-difluorocyclohexyl)-2-[1'-(1H-indazole-5-carbonyl)-4-methyl-2-oxospiro[indole-3,4'-piperidine]-1-yl]acetamide?

The InChIKey is GJSSPRPTZCJJDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F2N5O3/c1-18-5-4-6-22-25(18)28(27(39)36(22)17-24(37)33-23-7-2-3-10-29(23,30)31)11-13-35(14-12-28)26(38)19-8-9-21-20(15-19)16-32-34-21/h4-6,8-9,15-16,23H,2-3,7,10-14,17H2,1H3,(H,32,34)(H,33,37).

What are the key properties of N-(2,2-difluorocyclohexyl)-2-[1'-(1H-indazole-5-carbonyl)-4-methyl-2-oxospiro[indole-3,4'-piperidine]-1-yl]acetamide?

N-(2,2-difluorocyclohexyl)-2-[1'-(1H-indazole-5-carbonyl)-4-methyl-2-oxospiro[indole-3,4'-piperidine]-1-yl]acetamide has a molecular weight of 535.60 g/mol, XLogP of 4.09, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,2-difluorocyclohexyl)-2-[1'-(1H-indazole-5-carbonyl)-4-methyl-2-oxospiro[indole-3,4'-piperidine]-1-yl]acetamide is sourced from PubChem (CID 130323680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).