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

C25H24F3N3O2 — CID 52941608

IUPAC4-pyridin-3-yl-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(-c2cccnc2)ccc1O
InChIInChI=1S/C25H24F3N3O2/c1-23(2,20-11-16(5-6-22(20)32)18-4-3-8-29-13-18)15-24(33,25(26,27)28)12-19-10-17-7-9-30-14-21(17)31-19/h3-11,13-14,31-33H,12,15H2,1-2H3
InChIKeyLIYOMQNHCSVUSQ-UHFFFAOYSA-N
MW455.48 g/mol
LogP5.53
Rot. Bonds6

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

4-pyridin-3-yl-2-[5,5,5-trifluoro-4-hydroxy-2-methyl-4-(1H-pyrrolo[2,3-c]pyridin-2-ylmethyl)pentan-2-yl]phenol (PubChem CID 52941608) has the molecular formula C25H24F3N3O2 and a molecular weight of 455.48 g/mol. Its IUPAC name is 4-pyridin-3-yl-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-pyridin-3-yl-2-[5,5,5-trifluoro-4-hydroxy-2-methyl-4-(1H-pyrrolo[2,3-c]pyridin-2-ylmethyl)pentan-2-yl]phenol
PubChem CID52941608
Molecular FormulaC25H24F3N3O2
Molecular Weight455.48 g/mol
Exact Mass455.18
IUPAC Name4-pyridin-3-yl-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(-c2cccnc2)ccc1O
InChIInChI=1S/C25H24F3N3O2/c1-23(2,20-11-16(5-6-22(20)32)18-4-3-8-29-13-18)15-24(33,25(26,27)28)12-19-10-17-7-9-30-14-21(17)31-19/h3-11,13-14,31-33H,12,15H2,1-2H3
InChIKeyLIYOMQNHCSVUSQ-UHFFFAOYSA-N
XLogP5.53
TPSA82.03 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.48
LogP ≤ 55.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of 4-pyridin-3-yl-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-pyridin-3-yl-2-[5,5,5-trifluoro-4-hydroxy-2-methyl-4-(1H-pyrrolo[2,3-c]pyridin-2-ylmethyl)pentan-2-yl]phenol (CID 52941608) is 4-pyridin-3-yl-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-pyridin-3-yl-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-pyridin-3-yl-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(-c2cccnc2)ccc1O.
What is the InChIKey of 4-pyridin-3-yl-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 LIYOMQNHCSVUSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3N3O2/c1-23(2,20-11-16(5-6-22(20)32)18-4-3-8-29-13-18)15-24(33,25(26,27)28)12-19-10-17-7-9-30-14-21(17)31-19/h3-11,13-14,31-33H,12,15H2,1-2H3.
What are the key properties of 4-pyridin-3-yl-2-[5,5,5-trifluoro-4-hydroxy-2-methyl-4-(1H-pyrrolo[2,3-c]pyridin-2-ylmethyl)pentan-2-yl]phenol?
4-pyridin-3-yl-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 455.48 g/mol, XLogP of 5.53, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pyridin-3-yl-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 52941608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).