4-(5-bromo-2-methoxyphenyl)-1,1,1-trifluoro-4-methyl-2-(1H-pyrrolo[2,3-c]pyridin-2-ylmethyl)pentan-2-ol

C21H22BrF3N2O2 — CID 46939018

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

4-(5-bromo-2-methoxyphenyl)-1,1,1-trifluoro-4-methyl-2-(1H-pyrrolo[2,3-c]pyridin-2-ylmethyl)pentan-2-ol (PubChem CID 46939018) has the molecular formula C21H22BrF3N2O2 and a molecular weight of 471.32 g/mol. Its IUPAC name is 4-(5-bromo-2-methoxyphenyl)-1,1,1-trifluoro-4-methyl-2-(1H-pyrrolo[2,3-c]pyridin-2-ylmethyl)pentan-2-ol.

Molecular Properties

• Compound Name: 4-(5-bromo-2-methoxyphenyl)-1,1,1-trifluoro-4-methyl-2-(1H-pyrrolo[2,3-c]pyridin-2-ylmethyl)pentan-2-ol
• PubChem CID: 46939018
• Molecular Formula: C21H22BrF3N2O2
• Molecular Weight: 471.32 g/mol
• Exact Mass: 470.08
• IUPAC Name: 4-(5-bromo-2-methoxyphenyl)-1,1,1-trifluoro-4-methyl-2-(1H-pyrrolo[2,3-c]pyridin-2-ylmethyl)pentan-2-ol
• SMILES: COc1ccc(Br)cc1C(C)(C)CC(O)(Cc1cc2ccncc2[nH]1)C(F)(F)F
• InChI: InChI=1S/C21H22BrF3N2O2/c1-19(2,16-9-14(22)4-5-18(16)29-3)12-20(28,21(23,24)25)10-15-8-13-6-7-26-11-17(13)27-15/h4-9,11,27-28H,10,12H2,1-3H3
• InChIKey: ARGHWDATRZFUNC-UHFFFAOYSA-N
• XLogP: 5.54
• TPSA: 58.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.32
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of 4-(5-bromo-2-methoxyphenyl)-1,1,1-trifluoro-4-methyl-2-(1H-pyrrolo[2,3-c]pyridin-2-ylmethyl)pentan-2-ol (CID 46939018) is 4-(5-bromo-2-methoxyphenyl)-1,1,1-trifluoro-4-methyl-2-(1H-pyrrolo[2,3-c]pyridin-2-ylmethyl)pentan-2-ol.

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

The canonical SMILES for 4-(5-bromo-2-methoxyphenyl)-1,1,1-trifluoro-4-methyl-2-(1H-pyrrolo[2,3-c]pyridin-2-ylmethyl)pentan-2-ol is COc1ccc(Br)cc1C(C)(C)CC(O)(Cc1cc2ccncc2[nH]1)C(F)(F)F.

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

The InChIKey is ARGHWDATRZFUNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrF3N2O2/c1-19(2,16-9-14(22)4-5-18(16)29-3)12-20(28,21(23,24)25)10-15-8-13-6-7-26-11-17(13)27-15/h4-9,11,27-28H,10,12H2,1-3H3.

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

4-(5-bromo-2-methoxyphenyl)-1,1,1-trifluoro-4-methyl-2-(1H-pyrrolo[2,3-c]pyridin-2-ylmethyl)pentan-2-ol has a molecular weight of 471.32 g/mol, XLogP of 5.54, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(5-bromo-2-methoxyphenyl)-1,1,1-trifluoro-4-methyl-2-(1H-pyrrolo[2,3-c]pyridin-2-ylmethyl)pentan-2-ol is sourced from PubChem (CID 46939018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).