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

C21H22F4N2O2 — CID 69039428

IUPAC5,5,5-trifluoro-4-(5-fluoro-2-methoxyphenyl)-2,4-dimethyl-1-pyrrolo[2,3-b]pyridin-1-ylpentan-2-ol
SMILESCOc1ccc(F)cc1C(C)(CC(C)(O)Cn1ccc2cccnc21)C(F)(F)F
InChIInChI=1S/C21H22F4N2O2/c1-19(28,13-27-10-8-14-5-4-9-26-18(14)27)12-20(2,21(23,24)25)16-11-15(22)6-7-17(16)29-3/h4-11,28H,12-13H2,1-3H3
InChIKeyRJPBUFLLAFLZHM-UHFFFAOYSA-N
MW410.41 g/mol
LogP4.85
Rot. Bonds6

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

5,5,5-trifluoro-4-(5-fluoro-2-methoxyphenyl)-2,4-dimethyl-1-pyrrolo[2,3-b]pyridin-1-ylpentan-2-ol (PubChem CID 69039428) has the molecular formula C21H22F4N2O2 and a molecular weight of 410.41 g/mol. Its IUPAC name is 5,5,5-trifluoro-4-(5-fluoro-2-methoxyphenyl)-2,4-dimethyl-1-pyrrolo[2,3-b]pyridin-1-ylpentan-2-ol.

Molecular Properties

Compound Name5,5,5-trifluoro-4-(5-fluoro-2-methoxyphenyl)-2,4-dimethyl-1-pyrrolo[2,3-b]pyridin-1-ylpentan-2-ol
PubChem CID69039428
Molecular FormulaC21H22F4N2O2
Molecular Weight410.41 g/mol
Exact Mass410.16
IUPAC Name5,5,5-trifluoro-4-(5-fluoro-2-methoxyphenyl)-2,4-dimethyl-1-pyrrolo[2,3-b]pyridin-1-ylpentan-2-ol
SMILESCOc1ccc(F)cc1C(C)(CC(C)(O)Cn1ccc2cccnc21)C(F)(F)F
InChIInChI=1S/C21H22F4N2O2/c1-19(28,13-27-10-8-14-5-4-9-26-18(14)27)12-20(2,21(23,24)25)16-11-15(22)6-7-17(16)29-3/h4-11,28H,12-13H2,1-3H3
InChIKeyRJPBUFLLAFLZHM-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 5,5,5-trifluoro-4-(5-fluoro-2-methoxyphenyl)-2,4-dimethyl-1-pyrrolo[2,3-b]pyridin-1-ylpentan-2-ol?
The IUPAC name of 5,5,5-trifluoro-4-(5-fluoro-2-methoxyphenyl)-2,4-dimethyl-1-pyrrolo[2,3-b]pyridin-1-ylpentan-2-ol (CID 69039428) is 5,5,5-trifluoro-4-(5-fluoro-2-methoxyphenyl)-2,4-dimethyl-1-pyrrolo[2,3-b]pyridin-1-ylpentan-2-ol.
What is the SMILES notation for 5,5,5-trifluoro-4-(5-fluoro-2-methoxyphenyl)-2,4-dimethyl-1-pyrrolo[2,3-b]pyridin-1-ylpentan-2-ol?
The canonical SMILES for 5,5,5-trifluoro-4-(5-fluoro-2-methoxyphenyl)-2,4-dimethyl-1-pyrrolo[2,3-b]pyridin-1-ylpentan-2-ol is COc1ccc(F)cc1C(C)(CC(C)(O)Cn1ccc2cccnc21)C(F)(F)F.
What is the InChIKey of 5,5,5-trifluoro-4-(5-fluoro-2-methoxyphenyl)-2,4-dimethyl-1-pyrrolo[2,3-b]pyridin-1-ylpentan-2-ol?
The InChIKey is RJPBUFLLAFLZHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F4N2O2/c1-19(28,13-27-10-8-14-5-4-9-26-18(14)27)12-20(2,21(23,24)25)16-11-15(22)6-7-17(16)29-3/h4-11,28H,12-13H2,1-3H3.
What are the key properties of 5,5,5-trifluoro-4-(5-fluoro-2-methoxyphenyl)-2,4-dimethyl-1-pyrrolo[2,3-b]pyridin-1-ylpentan-2-ol?
5,5,5-trifluoro-4-(5-fluoro-2-methoxyphenyl)-2,4-dimethyl-1-pyrrolo[2,3-b]pyridin-1-ylpentan-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 5,5,5-trifluoro-4-(5-fluoro-2-methoxyphenyl)-2,4-dimethyl-1-pyrrolo[2,3-b]pyridin-1-ylpentan-2-ol is sourced from PubChem (CID 69039428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).