1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-(pyrrolo[3,2-b]pyridin-1-ylmethyl)pentan-2-ol

C21H22F4N2O2 — CID 11384310

About 1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-(pyrrolo[3,2-b]pyridin-1-ylmethyl)pentan-2-ol

1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-(pyrrolo[3,2-b]pyridin-1-ylmethyl)pentan-2-ol (PubChem CID 11384310) has the molecular formula C21H22F4N2O2 and a molecular weight of 410.41 g/mol. Its IUPAC name is 1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-(pyrrolo[3,2-b]pyridin-1-ylmethyl)pentan-2-ol.

Molecular Properties

• Compound Name: 1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-(pyrrolo[3,2-b]pyridin-1-ylmethyl)pentan-2-ol
• PubChem CID: 11384310
• Molecular Formula: C21H22F4N2O2
• Molecular Weight: 410.41 g/mol
• Exact Mass: 410.16
• IUPAC Name: 1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-(pyrrolo[3,2-b]pyridin-1-ylmethyl)pentan-2-ol
• SMILES: COc1ccc(F)cc1C(C)(C)CC(O)(Cn1ccc2ncccc21)C(F)(F)F
• InChI: InChI=1S/C21H22F4N2O2/c1-19(2,15-11-14(22)6-7-18(15)29-3)12-20(28,21(23,24)25)13-27-10-8-16-17(27)5-4-9-26-16/h4-11,28H,12-13H2,1-3H3
• InChIKey: QFWHAFOCMOQSHC-UHFFFAOYSA-N
• XLogP: 4.85
• TPSA: 47.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	410.41
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-(pyrrolo[3,2-b]pyridin-1-ylmethyl)pentan-2-ol?

The IUPAC name of 1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-(pyrrolo[3,2-b]pyridin-1-ylmethyl)pentan-2-ol (CID 11384310) is 1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-(pyrrolo[3,2-b]pyridin-1-ylmethyl)pentan-2-ol.

What is the SMILES notation for 1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-(pyrrolo[3,2-b]pyridin-1-ylmethyl)pentan-2-ol?

The canonical SMILES for 1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-(pyrrolo[3,2-b]pyridin-1-ylmethyl)pentan-2-ol is COc1ccc(F)cc1C(C)(C)CC(O)(Cn1ccc2ncccc21)C(F)(F)F.

What is the InChIKey of 1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-(pyrrolo[3,2-b]pyridin-1-ylmethyl)pentan-2-ol?

The InChIKey is QFWHAFOCMOQSHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F4N2O2/c1-19(2,15-11-14(22)6-7-18(15)29-3)12-20(28,21(23,24)25)13-27-10-8-16-17(27)5-4-9-26-16/h4-11,28H,12-13H2,1-3H3.

What are the key properties of 1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-(pyrrolo[3,2-b]pyridin-1-ylmethyl)pentan-2-ol?

1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-(pyrrolo[3,2-b]pyridin-1-ylmethyl)pentan-2-ol has a molecular weight of 410.41 g/mol, XLogP of 4.85, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-(pyrrolo[3,2-b]pyridin-1-ylmethyl)pentan-2-ol is sourced from PubChem (CID 11384310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).