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

C22H21F7N2O2 — CID 87140965

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

1,1,5-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-[[5-(trifluoromethyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]methyl]pentan-2-ol (PubChem CID 87140965) has the molecular formula C22H21F7N2O2 and a molecular weight of 478.41 g/mol. Its IUPAC name is 1,1,5-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-[[5-(trifluoromethyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]methyl]pentan-2-ol.

Molecular Properties

• Compound Name: 1,1,5-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-[[5-(trifluoromethyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]methyl]pentan-2-ol
• PubChem CID: 87140965
• Molecular Formula: C22H21F7N2O2
• Molecular Weight: 478.41 g/mol
• Exact Mass: 478.15
• IUPAC Name: 1,1,5-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-[[5-(trifluoromethyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]methyl]pentan-2-ol
• SMILES: COc1ccc(F)cc1C(C)(CF)CC(O)(Cc1cc2cc(C(F)(F)F)ncc2[nH]1)C(F)F
• InChI: InChI=1S/C22H21F7N2O2/c1-20(11-23,15-7-13(24)3-4-17(15)33-2)10-21(32,19(25)26)8-14-5-12-6-18(22(27,28)29)30-9-16(12)31-14/h3-7,9,19,31-32H,8,10-11H2,1-2H3
• InChIKey: UVTSLNZRFNOKHU-UHFFFAOYSA-N
• XLogP: 5.59
• TPSA: 58.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.41
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of 1,1,5-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-[[5-(trifluoromethyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]methyl]pentan-2-ol (CID 87140965) is 1,1,5-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-[[5-(trifluoromethyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]methyl]pentan-2-ol.

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

The canonical SMILES for 1,1,5-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-[[5-(trifluoromethyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]methyl]pentan-2-ol is COc1ccc(F)cc1C(C)(CF)CC(O)(Cc1cc2cc(C(F)(F)F)ncc2[nH]1)C(F)F.

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

The InChIKey is UVTSLNZRFNOKHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F7N2O2/c1-20(11-23,15-7-13(24)3-4-17(15)33-2)10-21(32,19(25)26)8-14-5-12-6-18(22(27,28)29)30-9-16(12)31-14/h3-7,9,19,31-32H,8,10-11H2,1-2H3.

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

1,1,5-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-[[5-(trifluoromethyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]methyl]pentan-2-ol has a molecular weight of 478.41 g/mol, XLogP of 5.59, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1,5-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-[[5-(trifluoromethyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]methyl]pentan-2-ol is sourced from PubChem (CID 87140965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).