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

C21H22F4N2O2 — CID 68744167

IUPAC1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-pyrrolo[3,2-b]pyridin-1-ylhexan-2-ol
SMILESCCC(C)(CC(O)(n1ccc2ncccc21)C(F)(F)F)c1cc(F)ccc1OC
InChIInChI=1S/C21H22F4N2O2/c1-4-19(2,15-12-14(22)7-8-18(15)29-3)13-20(28,21(23,24)25)27-11-9-16-17(27)6-5-10-26-16/h5-12,28H,4,13H2,1-3H3
InChIKeyUSLAIWPKVRYZOK-UHFFFAOYSA-N
MW410.41 g/mol
LogP5.15
Rot. Bonds6

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

1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-pyrrolo[3,2-b]pyridin-1-ylhexan-2-ol (PubChem CID 68744167) 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-ylhexan-2-ol.

Molecular Properties

Compound Name1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-pyrrolo[3,2-b]pyridin-1-ylhexan-2-ol
PubChem CID68744167
Molecular FormulaC21H22F4N2O2
Molecular Weight410.41 g/mol
Exact Mass410.16
IUPAC Name1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-pyrrolo[3,2-b]pyridin-1-ylhexan-2-ol
SMILESCCC(C)(CC(O)(n1ccc2ncccc21)C(F)(F)F)c1cc(F)ccc1OC
InChIInChI=1S/C21H22F4N2O2/c1-4-19(2,15-12-14(22)7-8-18(15)29-3)13-20(28,21(23,24)25)27-11-9-16-17(27)6-5-10-26-16/h5-12,28H,4,13H2,1-3H3
InChIKeyUSLAIWPKVRYZOK-UHFFFAOYSA-N
XLogP5.15
TPSA47.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.41
LogP ≤ 55.15
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[3,2-b]pyridin-1-ylhexan-2-ol?
The IUPAC name of 1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-pyrrolo[3,2-b]pyridin-1-ylhexan-2-ol (CID 68744167) is 1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-pyrrolo[3,2-b]pyridin-1-ylhexan-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-ylhexan-2-ol?
The canonical SMILES for 1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-pyrrolo[3,2-b]pyridin-1-ylhexan-2-ol is CCC(C)(CC(O)(n1ccc2ncccc21)C(F)(F)F)c1cc(F)ccc1OC.
What is the InChIKey of 1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-pyrrolo[3,2-b]pyridin-1-ylhexan-2-ol?
The InChIKey is USLAIWPKVRYZOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F4N2O2/c1-4-19(2,15-12-14(22)7-8-18(15)29-3)13-20(28,21(23,24)25)27-11-9-16-17(27)6-5-10-26-16/h5-12,28H,4,13H2,1-3H3.
What are the key properties of 1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-pyrrolo[3,2-b]pyridin-1-ylhexan-2-ol?
1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-pyrrolo[3,2-b]pyridin-1-ylhexan-2-ol has a molecular weight of 410.41 g/mol, XLogP of 5.15, 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-ylhexan-2-ol is sourced from PubChem (CID 68744167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).