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

C20H20F4N2O — CID 11559947

IUPAC1,1,1-trifluoro-4-(3-fluorophenyl)-4-methyl-2-(1H-pyrrolo[2,3-c]pyridin-2-ylmethyl)pentan-2-ol
SMILESCC(C)(CC(O)(Cc1cc2ccncc2[nH]1)C(F)(F)F)c1cccc(F)c1
InChIInChI=1S/C20H20F4N2O/c1-18(2,14-4-3-5-15(21)9-14)12-19(27,20(22,23)24)10-16-8-13-6-7-25-11-17(13)26-16/h3-9,11,26-27H,10,12H2,1-2H3
InChIKeyANPFZNKOHNLVIS-UHFFFAOYSA-N
MW380.39 g/mol
LogP4.91
Rot. Bonds5

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

1,1,1-trifluoro-4-(3-fluorophenyl)-4-methyl-2-(1H-pyrrolo[2,3-c]pyridin-2-ylmethyl)pentan-2-ol (PubChem CID 11559947) has the molecular formula C20H20F4N2O and a molecular weight of 380.39 g/mol. Its IUPAC name is 1,1,1-trifluoro-4-(3-fluorophenyl)-4-methyl-2-(1H-pyrrolo[2,3-c]pyridin-2-ylmethyl)pentan-2-ol.

Molecular Properties

Compound Name1,1,1-trifluoro-4-(3-fluorophenyl)-4-methyl-2-(1H-pyrrolo[2,3-c]pyridin-2-ylmethyl)pentan-2-ol
PubChem CID11559947
Molecular FormulaC20H20F4N2O
Molecular Weight380.39 g/mol
Exact Mass380.15
IUPAC Name1,1,1-trifluoro-4-(3-fluorophenyl)-4-methyl-2-(1H-pyrrolo[2,3-c]pyridin-2-ylmethyl)pentan-2-ol
SMILESCC(C)(CC(O)(Cc1cc2ccncc2[nH]1)C(F)(F)F)c1cccc(F)c1
InChIInChI=1S/C20H20F4N2O/c1-18(2,14-4-3-5-15(21)9-14)12-19(27,20(22,23)24)10-16-8-13-6-7-25-11-17(13)26-16/h3-9,11,26-27H,10,12H2,1-2H3
InChIKeyANPFZNKOHNLVIS-UHFFFAOYSA-N
XLogP4.91
TPSA48.91 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.39
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-4-(3-fluorophenyl)-4-methyl-2-(1H-pyrrolo[2,3-c]pyridin-2-ylmethyl)pentan-2-ol?
The IUPAC name of 1,1,1-trifluoro-4-(3-fluorophenyl)-4-methyl-2-(1H-pyrrolo[2,3-c]pyridin-2-ylmethyl)pentan-2-ol (CID 11559947) is 1,1,1-trifluoro-4-(3-fluorophenyl)-4-methyl-2-(1H-pyrrolo[2,3-c]pyridin-2-ylmethyl)pentan-2-ol.
What is the SMILES notation for 1,1,1-trifluoro-4-(3-fluorophenyl)-4-methyl-2-(1H-pyrrolo[2,3-c]pyridin-2-ylmethyl)pentan-2-ol?
The canonical SMILES for 1,1,1-trifluoro-4-(3-fluorophenyl)-4-methyl-2-(1H-pyrrolo[2,3-c]pyridin-2-ylmethyl)pentan-2-ol is CC(C)(CC(O)(Cc1cc2ccncc2[nH]1)C(F)(F)F)c1cccc(F)c1.
What is the InChIKey of 1,1,1-trifluoro-4-(3-fluorophenyl)-4-methyl-2-(1H-pyrrolo[2,3-c]pyridin-2-ylmethyl)pentan-2-ol?
The InChIKey is ANPFZNKOHNLVIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F4N2O/c1-18(2,14-4-3-5-15(21)9-14)12-19(27,20(22,23)24)10-16-8-13-6-7-25-11-17(13)26-16/h3-9,11,26-27H,10,12H2,1-2H3.
What are the key properties of 1,1,1-trifluoro-4-(3-fluorophenyl)-4-methyl-2-(1H-pyrrolo[2,3-c]pyridin-2-ylmethyl)pentan-2-ol?
1,1,1-trifluoro-4-(3-fluorophenyl)-4-methyl-2-(1H-pyrrolo[2,3-c]pyridin-2-ylmethyl)pentan-2-ol has a molecular weight of 380.39 g/mol, XLogP of 4.91, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-4-(3-fluorophenyl)-4-methyl-2-(1H-pyrrolo[2,3-c]pyridin-2-ylmethyl)pentan-2-ol is sourced from PubChem (CID 11559947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).