6-[[2-[1-(4,4-difluorocyclohexyl)-6-[1-(oxolan-3-yl)piperidin-4-yl]oxyindol-3-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]-3-methylbicyclo[3.2.1]octane-6-carboxylic acid

C39H46F5N5O5 — CID 170419644

About 6-[[2-[1-(4,4-difluorocyclohexyl)-6-[1-(oxolan-3-yl)piperidin-4-yl]oxyindol-3-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]-3-methylbicyclo[3.2.1]octane-6-carboxylic acid

6-[[2-[1-(4,4-difluorocyclohexyl)-6-[1-(oxolan-3-yl)piperidin-4-yl]oxyindol-3-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]-3-methylbicyclo[3.2.1]octane-6-carboxylic acid (PubChem CID 170419644) has the molecular formula C39H46F5N5O5 and a molecular weight of 759.82 g/mol. Its IUPAC name is 6-[[2-[1-(4,4-difluorocyclohexyl)-6-[1-(oxolan-3-yl)piperidin-4-yl]oxyindol-3-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]-3-methylbicyclo[3.2.1]octane-6-carboxylic acid.

Molecular Properties

• Compound Name: 6-[[2-[1-(4,4-difluorocyclohexyl)-6-[1-(oxolan-3-yl)piperidin-4-yl]oxyindol-3-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]-3-methylbicyclo[3.2.1]octane-6-carboxylic acid
• PubChem CID: 170419644
• Molecular Formula: C39H46F5N5O5
• Molecular Weight: 759.82 g/mol
• Exact Mass: 759.34
• IUPAC Name: 6-[[2-[1-(4,4-difluorocyclohexyl)-6-[1-(oxolan-3-yl)piperidin-4-yl]oxyindol-3-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]-3-methylbicyclo[3.2.1]octane-6-carboxylic acid
• SMILES: CC1CC2CC(C1)C(NC(=O)c1cnc(-c3cn(C4CCC(F)(F)CC4)c4cc(OC5CCN(C6CCOC6)CC5)ccc34)nc1C(F)(F)F)(C(=O)O)C2
• InChI: InChI=1S/C39H46F5N5O5/c1-22-14-23-16-24(15-22)38(18-23,36(51)52)47-35(50)30-19-45-34(46-33(30)39(42,43)44)31-20-49(25-4-9-37(40,41)10-5-25)32-17-28(2-3-29(31)32)54-27-6-11-48(12-7-27)26-8-13-53-21-26/h2-3,17,19-20,22-27H,4-16,18,21H2,1H3,(H,47,50)(H,51,52)
• InChIKey: ODXRRPYBFRYPQG-UHFFFAOYSA-N
• XLogP: 7.51
• TPSA: 118.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	759.82
LogP ≤ 5	7.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-[[2-[1-(4,4-difluorocyclohexyl)-6-[1-(oxolan-3-yl)piperidin-4-yl]oxyindol-3-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]-3-methylbicyclo[3.2.1]octane-6-carboxylic acid?

The IUPAC name of 6-[[2-[1-(4,4-difluorocyclohexyl)-6-[1-(oxolan-3-yl)piperidin-4-yl]oxyindol-3-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]-3-methylbicyclo[3.2.1]octane-6-carboxylic acid (CID 170419644) is 6-[[2-[1-(4,4-difluorocyclohexyl)-6-[1-(oxolan-3-yl)piperidin-4-yl]oxyindol-3-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-(4,4-difluorocyclohexyl)-6-[1-(oxolan-3-yl)piperidin-4-yl]oxyindol-3-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]-3-methylbicyclo[3.2.1]octane-6-carboxylic acid?

The canonical SMILES for 6-[[2-[1-(4,4-difluorocyclohexyl)-6-[1-(oxolan-3-yl)piperidin-4-yl]oxyindol-3-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]-3-methylbicyclo[3.2.1]octane-6-carboxylic acid is CC1CC2CC(C1)C(NC(=O)c1cnc(-c3cn(C4CCC(F)(F)CC4)c4cc(OC5CCN(C6CCOC6)CC5)ccc34)nc1C(F)(F)F)(C(=O)O)C2.

What is the InChIKey of 6-[[2-[1-(4,4-difluorocyclohexyl)-6-[1-(oxolan-3-yl)piperidin-4-yl]oxyindol-3-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]-3-methylbicyclo[3.2.1]octane-6-carboxylic acid?

The InChIKey is ODXRRPYBFRYPQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H46F5N5O5/c1-22-14-23-16-24(15-22)38(18-23,36(51)52)47-35(50)30-19-45-34(46-33(30)39(42,43)44)31-20-49(25-4-9-37(40,41)10-5-25)32-17-28(2-3-29(31)32)54-27-6-11-48(12-7-27)26-8-13-53-21-26/h2-3,17,19-20,22-27H,4-16,18,21H2,1H3,(H,47,50)(H,51,52).

What are the key properties of 6-[[2-[1-(4,4-difluorocyclohexyl)-6-[1-(oxolan-3-yl)piperidin-4-yl]oxyindol-3-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]-3-methylbicyclo[3.2.1]octane-6-carboxylic acid?

6-[[2-[1-(4,4-difluorocyclohexyl)-6-[1-(oxolan-3-yl)piperidin-4-yl]oxyindol-3-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]-3-methylbicyclo[3.2.1]octane-6-carboxylic acid has a molecular weight of 759.82 g/mol, XLogP of 7.51, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[2-[1-(4,4-difluorocyclohexyl)-6-[1-(oxolan-3-yl)piperidin-4-yl]oxyindol-3-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]-3-methylbicyclo[3.2.1]octane-6-carboxylic acid is sourced from PubChem (CID 170419644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).