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

C21H22F4N2O2 — CID 11327341

IUPAC1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-(pyrrolo[2,3-c]pyridin-1-ylmethyl)pentan-2-ol
SMILESCOc1ccc(F)cc1C(C)(C)CC(O)(Cn1ccc2ccncc21)C(F)(F)F
InChIInChI=1S/C21H22F4N2O2/c1-19(2,16-10-15(22)4-5-18(16)29-3)12-20(28,21(23,24)25)13-27-9-7-14-6-8-26-11-17(14)27/h4-11,28H,12-13H2,1-3H3
InChIKeyJVNZWCHMCPIYAT-UHFFFAOYSA-N
MW410.41 g/mol
LogP4.85
Rot. Bonds6

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

1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-(pyrrolo[2,3-c]pyridin-1-ylmethyl)pentan-2-ol (PubChem CID 11327341) 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[2,3-c]pyridin-1-ylmethyl)pentan-2-ol.

Molecular Properties

Compound Name1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-(pyrrolo[2,3-c]pyridin-1-ylmethyl)pentan-2-ol
PubChem CID11327341
Molecular FormulaC21H22F4N2O2
Molecular Weight410.41 g/mol
Exact Mass410.16
IUPAC Name1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-(pyrrolo[2,3-c]pyridin-1-ylmethyl)pentan-2-ol
SMILESCOc1ccc(F)cc1C(C)(C)CC(O)(Cn1ccc2ccncc21)C(F)(F)F
InChIInChI=1S/C21H22F4N2O2/c1-19(2,16-10-15(22)4-5-18(16)29-3)12-20(28,21(23,24)25)13-27-9-7-14-6-8-26-11-17(14)27/h4-11,28H,12-13H2,1-3H3
InChIKeyJVNZWCHMCPIYAT-UHFFFAOYSA-N
XLogP4.85
TPSA47.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.41
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-(pyrrolo[2,3-c]pyridin-1-ylmethyl)pentan-2-ol?
The IUPAC name of 1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-(pyrrolo[2,3-c]pyridin-1-ylmethyl)pentan-2-ol (CID 11327341) is 1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-(pyrrolo[2,3-c]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[2,3-c]pyridin-1-ylmethyl)pentan-2-ol?
The canonical SMILES for 1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-(pyrrolo[2,3-c]pyridin-1-ylmethyl)pentan-2-ol is COc1ccc(F)cc1C(C)(C)CC(O)(Cn1ccc2ccncc21)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-(pyrrolo[2,3-c]pyridin-1-ylmethyl)pentan-2-ol?
The InChIKey is JVNZWCHMCPIYAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F4N2O2/c1-19(2,16-10-15(22)4-5-18(16)29-3)12-20(28,21(23,24)25)13-27-9-7-14-6-8-26-11-17(14)27/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[2,3-c]pyridin-1-ylmethyl)pentan-2-ol?
1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-(pyrrolo[2,3-c]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[2,3-c]pyridin-1-ylmethyl)pentan-2-ol is sourced from PubChem (CID 11327341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).