6-[[2-[1-(4,4-difluorocyclohexyl)-6-(oxan-4-yloxy)indol-3-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]-3-ethylbicyclo[3.2.1]octane-6-carboxylic acid

C36H41F5N4O5 — CID 170420017

About 6-[[2-[1-(4,4-difluorocyclohexyl)-6-(oxan-4-yloxy)indol-3-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]-3-ethylbicyclo[3.2.1]octane-6-carboxylic acid

6-[[2-[1-(4,4-difluorocyclohexyl)-6-(oxan-4-yloxy)indol-3-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]-3-ethylbicyclo[3.2.1]octane-6-carboxylic acid (PubChem CID 170420017) has the molecular formula C36H41F5N4O5 and a molecular weight of 704.74 g/mol. Its IUPAC name is 6-[[2-[1-(4,4-difluorocyclohexyl)-6-(oxan-4-yloxy)indol-3-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]-3-ethylbicyclo[3.2.1]octane-6-carboxylic acid.

Molecular Properties

• Compound Name: 6-[[2-[1-(4,4-difluorocyclohexyl)-6-(oxan-4-yloxy)indol-3-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]-3-ethylbicyclo[3.2.1]octane-6-carboxylic acid
• PubChem CID: 170420017
• Molecular Formula: C36H41F5N4O5
• Molecular Weight: 704.74 g/mol
• Exact Mass: 704.30
• IUPAC Name: 6-[[2-[1-(4,4-difluorocyclohexyl)-6-(oxan-4-yloxy)indol-3-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]-3-ethylbicyclo[3.2.1]octane-6-carboxylic acid
• SMILES: CCC1CC2CC(C1)C(NC(=O)c1cnc(-c3cn(C4CCC(F)(F)CC4)c4cc(OC5CCOCC5)ccc34)nc1C(F)(F)F)(C(=O)O)C2
• InChI: InChI=1S/C36H41F5N4O5/c1-2-20-13-21-15-22(14-20)35(17-21,33(47)48)44-32(46)27-18-42-31(43-30(27)36(39,40)41)28-19-45(23-5-9-34(37,38)10-6-23)29-16-25(3-4-26(28)29)50-24-7-11-49-12-8-24/h3-4,16,18-24H,2,5-15,17H2,1H3,(H,44,46)(H,47,48)
• InChIKey: XHQGVTPKFVQQPS-UHFFFAOYSA-N
• XLogP: 7.82
• TPSA: 115.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	704.74
LogP ≤ 5	7.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-[[2-[1-(4,4-difluorocyclohexyl)-6-(oxan-4-yloxy)indol-3-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]-3-ethylbicyclo[3.2.1]octane-6-carboxylic acid?

The IUPAC name of 6-[[2-[1-(4,4-difluorocyclohexyl)-6-(oxan-4-yloxy)indol-3-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]-3-ethylbicyclo[3.2.1]octane-6-carboxylic acid (CID 170420017) is 6-[[2-[1-(4,4-difluorocyclohexyl)-6-(oxan-4-yloxy)indol-3-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]-3-ethylbicyclo[3.2.1]octane-6-carboxylic acid.

What is the SMILES notation for 6-[[2-[1-(4,4-difluorocyclohexyl)-6-(oxan-4-yloxy)indol-3-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]-3-ethylbicyclo[3.2.1]octane-6-carboxylic acid?

The canonical SMILES for 6-[[2-[1-(4,4-difluorocyclohexyl)-6-(oxan-4-yloxy)indol-3-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]-3-ethylbicyclo[3.2.1]octane-6-carboxylic acid is CCC1CC2CC(C1)C(NC(=O)c1cnc(-c3cn(C4CCC(F)(F)CC4)c4cc(OC5CCOCC5)ccc34)nc1C(F)(F)F)(C(=O)O)C2.

What is the InChIKey of 6-[[2-[1-(4,4-difluorocyclohexyl)-6-(oxan-4-yloxy)indol-3-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]-3-ethylbicyclo[3.2.1]octane-6-carboxylic acid?

The InChIKey is XHQGVTPKFVQQPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41F5N4O5/c1-2-20-13-21-15-22(14-20)35(17-21,33(47)48)44-32(46)27-18-42-31(43-30(27)36(39,40)41)28-19-45(23-5-9-34(37,38)10-6-23)29-16-25(3-4-26(28)29)50-24-7-11-49-12-8-24/h3-4,16,18-24H,2,5-15,17H2,1H3,(H,44,46)(H,47,48).

What are the key properties of 6-[[2-[1-(4,4-difluorocyclohexyl)-6-(oxan-4-yloxy)indol-3-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]-3-ethylbicyclo[3.2.1]octane-6-carboxylic acid?

6-[[2-[1-(4,4-difluorocyclohexyl)-6-(oxan-4-yloxy)indol-3-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]-3-ethylbicyclo[3.2.1]octane-6-carboxylic acid has a molecular weight of 704.74 g/mol, XLogP of 7.82, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[2-[1-(4,4-difluorocyclohexyl)-6-(oxan-4-yloxy)indol-3-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]-3-ethylbicyclo[3.2.1]octane-6-carboxylic acid is sourced from PubChem (CID 170420017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).