4-phenyl-2-[5,5,5-trifluoro-4-hydroxy-2-methyl-4-(1H-pyrrolo[2,3-c]pyridin-2-ylmethyl)pentan-2-yl]phenol

C26H25F3N2O2 — CID 46939116

IUPAC4-phenyl-2-[5,5,5-trifluoro-4-hydroxy-2-methyl-4-(1H-pyrrolo[2,3-c]pyridin-2-ylmethyl)pentan-2-yl]phenol
SMILESCC(C)(CC(O)(Cc1cc2ccncc2[nH]1)C(F)(F)F)c1cc(-c2ccccc2)ccc1O
InChIInChI=1S/C26H25F3N2O2/c1-24(2,21-13-18(8-9-23(21)32)17-6-4-3-5-7-17)16-25(33,26(27,28)29)14-20-12-19-10-11-30-15-22(19)31-20/h3-13,15,31-33H,14,16H2,1-2H3
InChIKeyZCEACWHBZXPKIT-UHFFFAOYSA-N
MW454.49 g/mol
LogP6.14
Rot. Bonds6

About 4-phenyl-2-[5,5,5-trifluoro-4-hydroxy-2-methyl-4-(1H-pyrrolo[2,3-c]pyridin-2-ylmethyl)pentan-2-yl]phenol

4-phenyl-2-[5,5,5-trifluoro-4-hydroxy-2-methyl-4-(1H-pyrrolo[2,3-c]pyridin-2-ylmethyl)pentan-2-yl]phenol (PubChem CID 46939116) has the molecular formula C26H25F3N2O2 and a molecular weight of 454.49 g/mol. Its IUPAC name is 4-phenyl-2-[5,5,5-trifluoro-4-hydroxy-2-methyl-4-(1H-pyrrolo[2,3-c]pyridin-2-ylmethyl)pentan-2-yl]phenol.

Molecular Properties

Compound Name4-phenyl-2-[5,5,5-trifluoro-4-hydroxy-2-methyl-4-(1H-pyrrolo[2,3-c]pyridin-2-ylmethyl)pentan-2-yl]phenol
PubChem CID46939116
Molecular FormulaC26H25F3N2O2
Molecular Weight454.49 g/mol
Exact Mass454.19
IUPAC Name4-phenyl-2-[5,5,5-trifluoro-4-hydroxy-2-methyl-4-(1H-pyrrolo[2,3-c]pyridin-2-ylmethyl)pentan-2-yl]phenol
SMILESCC(C)(CC(O)(Cc1cc2ccncc2[nH]1)C(F)(F)F)c1cc(-c2ccccc2)ccc1O
InChIInChI=1S/C26H25F3N2O2/c1-24(2,21-13-18(8-9-23(21)32)17-6-4-3-5-7-17)16-25(33,26(27,28)29)14-20-12-19-10-11-30-15-22(19)31-20/h3-13,15,31-33H,14,16H2,1-2H3
InChIKeyZCEACWHBZXPKIT-UHFFFAOYSA-N
XLogP6.14
TPSA69.14 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.49
LogP ≤ 56.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

[2'-hydroxy-3'-(1H-pyrrolo[3,2-c]pyridin-2-yl)-biphenyl-3-ylmethyl]-urea
CID 15942655
1-{[3-(2-hydroxy-3-{1H-pyrrolo[3,2-c]pyridin-2-yl}phenyl)phenyl]methyl}-3-pentylurea
CID 23646853
4-Methyl-2-[(quinolin-3-ylamino)methyl]phenol
CID 951116
4-Pyrimidin-5-yl-2-[4,4,4-trifluoro-3-hydroxy-1,1-dimethyl-3-(1h-pyrrolo[2,3-c]pyridin-2-ylmethyl)butyl]phenol
CID 11282486
1,1,1-trifluoro-4-(5-fluoro-2-methylphenyl)-4-methyl-2-[(3-methyl-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]pentan-2-ol
CID 11327284
4-(5-fluoro-2-methoxyphenyl)-2,4-dimethyl-1-(1H-pyrrolo[2,3-c]pyridin-2-yl)pentan-2-ol
CID 11382721
1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)pentan-2-ol
CID 11495227
5-(5-fluoro-2-methoxyphenyl)-2,2,5-trimethyl-3-(1H-pyrrolo[2,3-c]pyridin-2-ylmethyl)hexan-3-ol
CID 11516847
1,1,1-Trifluoro-4-(5-fluoro-2,3-dihydrobenzofuran-7-yl)-4-methyl-2-(1h-pyrrolo[2,3-c]pyridin-2-ylmethyl)pentan-2-ol
CID 11517412
2-cyclopentyl-4-(5-fluoro-2-methoxyphenyl)-4-methyl-1-(1H-pyrrolo[2,3-c]pyridin-2-yl)pentan-2-ol
CID 11538799
1,1,1-Trifluoro-4-(3-fluorophenyl)-4-methyl-2-(1H-pyrrolo[2,3-c]-pyridin-2-ylmethyl)pentan-2-ol
CID 11559947
2-cyclopropyl-4-(5-fluoro-2-methoxyphenyl)-4-methyl-1-(1H-pyrrolo[2,3-c]pyridin-2-yl)pentan-2-ol
CID 11560003

Frequently Asked Questions

What is the IUPAC name of 4-phenyl-2-[5,5,5-trifluoro-4-hydroxy-2-methyl-4-(1H-pyrrolo[2,3-c]pyridin-2-ylmethyl)pentan-2-yl]phenol?
The IUPAC name of 4-phenyl-2-[5,5,5-trifluoro-4-hydroxy-2-methyl-4-(1H-pyrrolo[2,3-c]pyridin-2-ylmethyl)pentan-2-yl]phenol (CID 46939116) is 4-phenyl-2-[5,5,5-trifluoro-4-hydroxy-2-methyl-4-(1H-pyrrolo[2,3-c]pyridin-2-ylmethyl)pentan-2-yl]phenol.
What is the SMILES notation for 4-phenyl-2-[5,5,5-trifluoro-4-hydroxy-2-methyl-4-(1H-pyrrolo[2,3-c]pyridin-2-ylmethyl)pentan-2-yl]phenol?
The canonical SMILES for 4-phenyl-2-[5,5,5-trifluoro-4-hydroxy-2-methyl-4-(1H-pyrrolo[2,3-c]pyridin-2-ylmethyl)pentan-2-yl]phenol is CC(C)(CC(O)(Cc1cc2ccncc2[nH]1)C(F)(F)F)c1cc(-c2ccccc2)ccc1O.
What is the InChIKey of 4-phenyl-2-[5,5,5-trifluoro-4-hydroxy-2-methyl-4-(1H-pyrrolo[2,3-c]pyridin-2-ylmethyl)pentan-2-yl]phenol?
The InChIKey is ZCEACWHBZXPKIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3N2O2/c1-24(2,21-13-18(8-9-23(21)32)17-6-4-3-5-7-17)16-25(33,26(27,28)29)14-20-12-19-10-11-30-15-22(19)31-20/h3-13,15,31-33H,14,16H2,1-2H3.
What are the key properties of 4-phenyl-2-[5,5,5-trifluoro-4-hydroxy-2-methyl-4-(1H-pyrrolo[2,3-c]pyridin-2-ylmethyl)pentan-2-yl]phenol?
4-phenyl-2-[5,5,5-trifluoro-4-hydroxy-2-methyl-4-(1H-pyrrolo[2,3-c]pyridin-2-ylmethyl)pentan-2-yl]phenol has a molecular weight of 454.49 g/mol, XLogP of 6.14, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-2-[5,5,5-trifluoro-4-hydroxy-2-methyl-4-(1H-pyrrolo[2,3-c]pyridin-2-ylmethyl)pentan-2-yl]phenol is sourced from PubChem (CID 46939116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).