6-[[2-[4',4'-difluoro-5-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxyspiro[2H-indole-3,1'-cyclohexane]-1-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]-3-methylbicyclo[3.2.1]octane-6-carboxylic acid

C36H41F8N5O4 — CID 170420557

About 6-[[2-[4',4'-difluoro-5-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxyspiro[2H-indole-3,1'-cyclohexane]-1-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]-3-methylbicyclo[3.2.1]octane-6-carboxylic acid

6-[[2-[4',4'-difluoro-5-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxyspiro[2H-indole-3,1'-cyclohexane]-1-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]-3-methylbicyclo[3.2.1]octane-6-carboxylic acid (PubChem CID 170420557) has the molecular formula C36H41F8N5O4 and a molecular weight of 759.74 g/mol. Its IUPAC name is 6-[[2-[4',4'-difluoro-5-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxyspiro[2H-indole-3,1'-cyclohexane]-1-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]-3-methylbicyclo[3.2.1]octane-6-carboxylic acid.

Molecular Properties

• Compound Name: 6-[[2-[4',4'-difluoro-5-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxyspiro[2H-indole-3,1'-cyclohexane]-1-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]-3-methylbicyclo[3.2.1]octane-6-carboxylic acid
• PubChem CID: 170420557
• Molecular Formula: C36H41F8N5O4
• Molecular Weight: 759.74 g/mol
• Exact Mass: 759.30
• IUPAC Name: 6-[[2-[4',4'-difluoro-5-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxyspiro[2H-indole-3,1'-cyclohexane]-1-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]-3-methylbicyclo[3.2.1]octane-6-carboxylic acid
• SMILES: CC1CC2CC(C1)C(NC(=O)c1cnc(N3CC4(CCC(F)(F)CC4)c4cc(OC5CCN(CC(F)(F)F)CC5)ccc43)nc1C(F)(F)F)(C(=O)O)C2
• InChI: InChI=1S/C36H41F8N5O4/c1-20-12-21-14-22(13-20)34(16-21,30(51)52)47-29(50)25-17-45-31(46-28(25)36(42,43)44)49-18-32(6-8-33(37,38)9-7-32)26-15-24(2-3-27(26)49)53-23-4-10-48(11-5-23)19-35(39,40)41/h2-3,15,17,20-23H,4-14,16,18-19H2,1H3,(H,47,50)(H,51,52)
• InChIKey: YKFNWVHRWPCXJT-UHFFFAOYSA-N
• XLogP: 7.51
• TPSA: 107.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	759.74
LogP ≤ 5	7.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 6-[[2-[4',4'-difluoro-5-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxyspiro[2H-indole-3,1'-cyclohexane]-1-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]-3-methylbicyclo[3.2.1]octane-6-carboxylic acid (CID 170420557) is 6-[[2-[4',4'-difluoro-5-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxyspiro[2H-indole-3,1'-cyclohexane]-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-[4',4'-difluoro-5-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxyspiro[2H-indole-3,1'-cyclohexane]-1-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]-3-methylbicyclo[3.2.1]octane-6-carboxylic acid?

The canonical SMILES for 6-[[2-[4',4'-difluoro-5-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxyspiro[2H-indole-3,1'-cyclohexane]-1-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]-3-methylbicyclo[3.2.1]octane-6-carboxylic acid is CC1CC2CC(C1)C(NC(=O)c1cnc(N3CC4(CCC(F)(F)CC4)c4cc(OC5CCN(CC(F)(F)F)CC5)ccc43)nc1C(F)(F)F)(C(=O)O)C2.

What is the InChIKey of 6-[[2-[4',4'-difluoro-5-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxyspiro[2H-indole-3,1'-cyclohexane]-1-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]-3-methylbicyclo[3.2.1]octane-6-carboxylic acid?

The InChIKey is YKFNWVHRWPCXJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41F8N5O4/c1-20-12-21-14-22(13-20)34(16-21,30(51)52)47-29(50)25-17-45-31(46-28(25)36(42,43)44)49-18-32(6-8-33(37,38)9-7-32)26-15-24(2-3-27(26)49)53-23-4-10-48(11-5-23)19-35(39,40)41/h2-3,15,17,20-23H,4-14,16,18-19H2,1H3,(H,47,50)(H,51,52).

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

6-[[2-[4',4'-difluoro-5-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxyspiro[2H-indole-3,1'-cyclohexane]-1-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]-3-methylbicyclo[3.2.1]octane-6-carboxylic acid has a molecular weight of 759.74 g/mol, XLogP of 7.51, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[2-[4',4'-difluoro-5-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxyspiro[2H-indole-3,1'-cyclohexane]-1-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]-3-methylbicyclo[3.2.1]octane-6-carboxylic acid is sourced from PubChem (CID 170420557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).