6-[[6-[1-(2-methoxyphenyl)-6-(1-pyrimidin-2-ylpiperidin-4-yl)oxyindol-3-yl]-2-(trifluoromethyl)pyridine-3-carbonyl]amino]-3-methylbicyclo[3.2.1]octane-6-carboxylic acid

C41H41F3N6O5 — CID 170419847

About 6-[[6-[1-(2-methoxyphenyl)-6-(1-pyrimidin-2-ylpiperidin-4-yl)oxyindol-3-yl]-2-(trifluoromethyl)pyridine-3-carbonyl]amino]-3-methylbicyclo[3.2.1]octane-6-carboxylic acid

6-[[6-[1-(2-methoxyphenyl)-6-(1-pyrimidin-2-ylpiperidin-4-yl)oxyindol-3-yl]-2-(trifluoromethyl)pyridine-3-carbonyl]amino]-3-methylbicyclo[3.2.1]octane-6-carboxylic acid (PubChem CID 170419847) has the molecular formula C41H41F3N6O5 and a molecular weight of 754.81 g/mol. Its IUPAC name is 6-[[6-[1-(2-methoxyphenyl)-6-(1-pyrimidin-2-ylpiperidin-4-yl)oxyindol-3-yl]-2-(trifluoromethyl)pyridine-3-carbonyl]amino]-3-methylbicyclo[3.2.1]octane-6-carboxylic acid.

Molecular Properties

• Compound Name: 6-[[6-[1-(2-methoxyphenyl)-6-(1-pyrimidin-2-ylpiperidin-4-yl)oxyindol-3-yl]-2-(trifluoromethyl)pyridine-3-carbonyl]amino]-3-methylbicyclo[3.2.1]octane-6-carboxylic acid
• PubChem CID: 170419847
• Molecular Formula: C41H41F3N6O5
• Molecular Weight: 754.81 g/mol
• Exact Mass: 754.31
• IUPAC Name: 6-[[6-[1-(2-methoxyphenyl)-6-(1-pyrimidin-2-ylpiperidin-4-yl)oxyindol-3-yl]-2-(trifluoromethyl)pyridine-3-carbonyl]amino]-3-methylbicyclo[3.2.1]octane-6-carboxylic acid
• SMILES: COc1ccccc1-n1cc(-c2ccc(C(=O)NC3(C(=O)O)CC4CC(C)CC3C4)c(C(F)(F)F)n2)c2ccc(OC3CCN(c4ncccn4)CC3)cc21
• InChI: InChI=1S/C41H41F3N6O5/c1-24-18-25-20-26(19-24)40(22-25,38(52)53)48-37(51)30-10-11-32(47-36(30)41(42,43)44)31-23-50(33-6-3-4-7-35(33)54-2)34-21-28(8-9-29(31)34)55-27-12-16-49(17-13-27)39-45-14-5-15-46-39/h3-11,14-15,21,23-27H,12-13,16-20,22H2,1-2H3,(H,48,51)(H,52,53)
• InChIKey: FLCZYKJUQBKKQF-UHFFFAOYSA-N
• XLogP: 7.57
• TPSA: 131.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	754.81
LogP ≤ 5	7.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 6-[[6-[1-(2-methoxyphenyl)-6-(1-pyrimidin-2-ylpiperidin-4-yl)oxyindol-3-yl]-2-(trifluoromethyl)pyridine-3-carbonyl]amino]-3-methylbicyclo[3.2.1]octane-6-carboxylic acid?

The IUPAC name of 6-[[6-[1-(2-methoxyphenyl)-6-(1-pyrimidin-2-ylpiperidin-4-yl)oxyindol-3-yl]-2-(trifluoromethyl)pyridine-3-carbonyl]amino]-3-methylbicyclo[3.2.1]octane-6-carboxylic acid (CID 170419847) is 6-[[6-[1-(2-methoxyphenyl)-6-(1-pyrimidin-2-ylpiperidin-4-yl)oxyindol-3-yl]-2-(trifluoromethyl)pyridine-3-carbonyl]amino]-3-methylbicyclo[3.2.1]octane-6-carboxylic acid.

What is the SMILES notation for 6-[[6-[1-(2-methoxyphenyl)-6-(1-pyrimidin-2-ylpiperidin-4-yl)oxyindol-3-yl]-2-(trifluoromethyl)pyridine-3-carbonyl]amino]-3-methylbicyclo[3.2.1]octane-6-carboxylic acid?

The canonical SMILES for 6-[[6-[1-(2-methoxyphenyl)-6-(1-pyrimidin-2-ylpiperidin-4-yl)oxyindol-3-yl]-2-(trifluoromethyl)pyridine-3-carbonyl]amino]-3-methylbicyclo[3.2.1]octane-6-carboxylic acid is COc1ccccc1-n1cc(-c2ccc(C(=O)NC3(C(=O)O)CC4CC(C)CC3C4)c(C(F)(F)F)n2)c2ccc(OC3CCN(c4ncccn4)CC3)cc21.

What is the InChIKey of 6-[[6-[1-(2-methoxyphenyl)-6-(1-pyrimidin-2-ylpiperidin-4-yl)oxyindol-3-yl]-2-(trifluoromethyl)pyridine-3-carbonyl]amino]-3-methylbicyclo[3.2.1]octane-6-carboxylic acid?

The InChIKey is FLCZYKJUQBKKQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H41F3N6O5/c1-24-18-25-20-26(19-24)40(22-25,38(52)53)48-37(51)30-10-11-32(47-36(30)41(42,43)44)31-23-50(33-6-3-4-7-35(33)54-2)34-21-28(8-9-29(31)34)55-27-12-16-49(17-13-27)39-45-14-5-15-46-39/h3-11,14-15,21,23-27H,12-13,16-20,22H2,1-2H3,(H,48,51)(H,52,53).

What are the key properties of 6-[[6-[1-(2-methoxyphenyl)-6-(1-pyrimidin-2-ylpiperidin-4-yl)oxyindol-3-yl]-2-(trifluoromethyl)pyridine-3-carbonyl]amino]-3-methylbicyclo[3.2.1]octane-6-carboxylic acid?

6-[[6-[1-(2-methoxyphenyl)-6-(1-pyrimidin-2-ylpiperidin-4-yl)oxyindol-3-yl]-2-(trifluoromethyl)pyridine-3-carbonyl]amino]-3-methylbicyclo[3.2.1]octane-6-carboxylic acid has a molecular weight of 754.81 g/mol, XLogP of 7.57, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[6-[1-(2-methoxyphenyl)-6-(1-pyrimidin-2-ylpiperidin-4-yl)oxyindol-3-yl]-2-(trifluoromethyl)pyridine-3-carbonyl]amino]-3-methylbicyclo[3.2.1]octane-6-carboxylic acid is sourced from PubChem (CID 170419847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).