6-[[2-(1'-methoxycarbonyl-5-methylspiro[2H-indole-3,4'-piperidine]-1-yl)-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]-3-methylbicyclo[3.2.1]octane-6-carboxylic acid

C31H36F3N5O5 — CID 170419182

About 6-[[2-(1'-methoxycarbonyl-5-methylspiro[2H-indole-3,4'-piperidine]-1-yl)-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]-3-methylbicyclo[3.2.1]octane-6-carboxylic acid

6-[[2-(1'-methoxycarbonyl-5-methylspiro[2H-indole-3,4'-piperidine]-1-yl)-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]-3-methylbicyclo[3.2.1]octane-6-carboxylic acid (PubChem CID 170419182) has the molecular formula C31H36F3N5O5 and a molecular weight of 615.65 g/mol. Its IUPAC name is 6-[[2-(1'-methoxycarbonyl-5-methylspiro[2H-indole-3,4'-piperidine]-1-yl)-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]-3-methylbicyclo[3.2.1]octane-6-carboxylic acid.

Molecular Properties

• Compound Name: 6-[[2-(1'-methoxycarbonyl-5-methylspiro[2H-indole-3,4'-piperidine]-1-yl)-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]-3-methylbicyclo[3.2.1]octane-6-carboxylic acid
• PubChem CID: 170419182
• Molecular Formula: C31H36F3N5O5
• Molecular Weight: 615.65 g/mol
• Exact Mass: 615.27
• IUPAC Name: 6-[[2-(1'-methoxycarbonyl-5-methylspiro[2H-indole-3,4'-piperidine]-1-yl)-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]-3-methylbicyclo[3.2.1]octane-6-carboxylic acid
• SMILES: COC(=O)N1CCC2(CC1)CN(c1ncc(C(=O)NC3(C(=O)O)CC4CC(C)CC3C4)c(C(F)(F)F)n1)c1ccc(C)cc12
• InChI: InChI=1S/C31H36F3N5O5/c1-17-4-5-23-22(12-17)29(6-8-38(9-7-29)28(43)44-3)16-39(23)27-35-15-21(24(36-27)31(32,33)34)25(40)37-30(26(41)42)14-19-10-18(2)11-20(30)13-19/h4-5,12,15,18-20H,6-11,13-14,16H2,1-3H3,(H,37,40)(H,41,42)
• InChIKey: KTTZCQDKVWOFOT-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 124.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.65
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-[[2-(1'-methoxycarbonyl-5-methylspiro[2H-indole-3,4'-piperidine]-1-yl)-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]-3-methylbicyclo[3.2.1]octane-6-carboxylic acid?

The IUPAC name of 6-[[2-(1'-methoxycarbonyl-5-methylspiro[2H-indole-3,4'-piperidine]-1-yl)-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]-3-methylbicyclo[3.2.1]octane-6-carboxylic acid (CID 170419182) is 6-[[2-(1'-methoxycarbonyl-5-methylspiro[2H-indole-3,4'-piperidine]-1-yl)-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]-3-methylbicyclo[3.2.1]octane-6-carboxylic acid.

What is the SMILES notation for 6-[[2-(1'-methoxycarbonyl-5-methylspiro[2H-indole-3,4'-piperidine]-1-yl)-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]-3-methylbicyclo[3.2.1]octane-6-carboxylic acid?

The canonical SMILES for 6-[[2-(1'-methoxycarbonyl-5-methylspiro[2H-indole-3,4'-piperidine]-1-yl)-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]-3-methylbicyclo[3.2.1]octane-6-carboxylic acid is COC(=O)N1CCC2(CC1)CN(c1ncc(C(=O)NC3(C(=O)O)CC4CC(C)CC3C4)c(C(F)(F)F)n1)c1ccc(C)cc12.

What is the InChIKey of 6-[[2-(1'-methoxycarbonyl-5-methylspiro[2H-indole-3,4'-piperidine]-1-yl)-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]-3-methylbicyclo[3.2.1]octane-6-carboxylic acid?

The InChIKey is KTTZCQDKVWOFOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36F3N5O5/c1-17-4-5-23-22(12-17)29(6-8-38(9-7-29)28(43)44-3)16-39(23)27-35-15-21(24(36-27)31(32,33)34)25(40)37-30(26(41)42)14-19-10-18(2)11-20(30)13-19/h4-5,12,15,18-20H,6-11,13-14,16H2,1-3H3,(H,37,40)(H,41,42).

What are the key properties of 6-[[2-(1'-methoxycarbonyl-5-methylspiro[2H-indole-3,4'-piperidine]-1-yl)-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]-3-methylbicyclo[3.2.1]octane-6-carboxylic acid?

6-[[2-(1'-methoxycarbonyl-5-methylspiro[2H-indole-3,4'-piperidine]-1-yl)-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]-3-methylbicyclo[3.2.1]octane-6-carboxylic acid has a molecular weight of 615.65 g/mol, XLogP of 5.06, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[2-(1'-methoxycarbonyl-5-methylspiro[2H-indole-3,4'-piperidine]-1-yl)-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]-3-methylbicyclo[3.2.1]octane-6-carboxylic acid is sourced from PubChem (CID 170419182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).