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

C22H24F4N2O2 — CID 66688435

IUPAC1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-[(3-methylpyrrolo[2,3-c]pyridin-1-yl)methyl]pentan-2-ol
SMILESCOc1ccc(F)cc1C(C)(C)CC(O)(Cn1cc(C)c2ccncc21)C(F)(F)F
InChIInChI=1S/C22H24F4N2O2/c1-14-11-28(18-10-27-8-7-16(14)18)13-21(29,22(24,25)26)12-20(2,3)17-9-15(23)5-6-19(17)30-4/h5-11,29H,12-13H2,1-4H3
InChIKeyMJCVRQRSGYNDFU-UHFFFAOYSA-N
MW424.44 g/mol
LogP5.15
Rot. Bonds6

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

1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-[(3-methylpyrrolo[2,3-c]pyridin-1-yl)methyl]pentan-2-ol (PubChem CID 66688435) has the molecular formula C22H24F4N2O2 and a molecular weight of 424.44 g/mol. Its IUPAC name is 1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-[(3-methylpyrrolo[2,3-c]pyridin-1-yl)methyl]pentan-2-ol.

Molecular Properties

Compound Name1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-[(3-methylpyrrolo[2,3-c]pyridin-1-yl)methyl]pentan-2-ol
PubChem CID66688435
Molecular FormulaC22H24F4N2O2
Molecular Weight424.44 g/mol
Exact Mass424.18
IUPAC Name1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-[(3-methylpyrrolo[2,3-c]pyridin-1-yl)methyl]pentan-2-ol
SMILESCOc1ccc(F)cc1C(C)(C)CC(O)(Cn1cc(C)c2ccncc21)C(F)(F)F
InChIInChI=1S/C22H24F4N2O2/c1-14-11-28(18-10-27-8-7-16(14)18)13-21(29,22(24,25)26)12-20(2,3)17-9-15(23)5-6-19(17)30-4/h5-11,29H,12-13H2,1-4H3
InChIKeyMJCVRQRSGYNDFU-UHFFFAOYSA-N
XLogP5.15
TPSA47.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.44
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-[(3-methylpyrrolo[2,3-c]pyridin-1-yl)methyl]pentan-2-ol?
The IUPAC name of 1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-[(3-methylpyrrolo[2,3-c]pyridin-1-yl)methyl]pentan-2-ol (CID 66688435) is 1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-[(3-methylpyrrolo[2,3-c]pyridin-1-yl)methyl]pentan-2-ol.
What is the SMILES notation for 1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-[(3-methylpyrrolo[2,3-c]pyridin-1-yl)methyl]pentan-2-ol?
The canonical SMILES for 1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-[(3-methylpyrrolo[2,3-c]pyridin-1-yl)methyl]pentan-2-ol is COc1ccc(F)cc1C(C)(C)CC(O)(Cn1cc(C)c2ccncc21)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-[(3-methylpyrrolo[2,3-c]pyridin-1-yl)methyl]pentan-2-ol?
The InChIKey is MJCVRQRSGYNDFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F4N2O2/c1-14-11-28(18-10-27-8-7-16(14)18)13-21(29,22(24,25)26)12-20(2,3)17-9-15(23)5-6-19(17)30-4/h5-11,29H,12-13H2,1-4H3.
What are the key properties of 1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-[(3-methylpyrrolo[2,3-c]pyridin-1-yl)methyl]pentan-2-ol?
1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-[(3-methylpyrrolo[2,3-c]pyridin-1-yl)methyl]pentan-2-ol has a molecular weight of 424.44 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-[(3-methylpyrrolo[2,3-c]pyridin-1-yl)methyl]pentan-2-ol is sourced from PubChem (CID 66688435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).