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

C24H23F3N4O2 — CID 11282486

IUPAC4-pyrimidin-5-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(-c2cncnc2)ccc1O
InChIInChI=1S/C24H23F3N4O2/c1-22(2,19-8-15(3-4-21(19)32)17-10-29-14-30-11-17)13-23(33,24(25,26)27)9-18-7-16-5-6-28-12-20(16)31-18/h3-8,10-12,14,31-33H,9,13H2,1-2H3
InChIKeyPKIUGBYVCDETHU-UHFFFAOYSA-N
MW456.47 g/mol
LogP4.93
Rot. Bonds6

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

4-pyrimidin-5-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 11282486) has the molecular formula C24H23F3N4O2 and a molecular weight of 456.47 g/mol. Its IUPAC name is 4-pyrimidin-5-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-pyrimidin-5-yl-2-[5,5,5-trifluoro-4-hydroxy-2-methyl-4-(1H-pyrrolo[2,3-c]pyridin-2-ylmethyl)pentan-2-yl]phenol
PubChem CID11282486
Molecular FormulaC24H23F3N4O2
Molecular Weight456.47 g/mol
Exact Mass456.18
IUPAC Name4-pyrimidin-5-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(-c2cncnc2)ccc1O
InChIInChI=1S/C24H23F3N4O2/c1-22(2,19-8-15(3-4-21(19)32)17-10-29-14-30-11-17)13-23(33,24(25,26)27)9-18-7-16-5-6-28-12-20(16)31-18/h3-8,10-12,14,31-33H,9,13H2,1-2H3
InChIKeyPKIUGBYVCDETHU-UHFFFAOYSA-N
XLogP4.93
TPSA94.92 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.47
LogP ≤ 54.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 4-pyrimidin-5-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-pyrimidin-5-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-pyrimidin-5-yl-2-[5,5,5-trifluoro-4-hydroxy-2-methyl-4-(1H-pyrrolo[2,3-c]pyridin-2-ylmethyl)pentan-2-yl]phenol (CID 11282486) is 4-pyrimidin-5-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-pyrimidin-5-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-pyrimidin-5-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(-c2cncnc2)ccc1O.
What is the InChIKey of 4-pyrimidin-5-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 PKIUGBYVCDETHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F3N4O2/c1-22(2,19-8-15(3-4-21(19)32)17-10-29-14-30-11-17)13-23(33,24(25,26)27)9-18-7-16-5-6-28-12-20(16)31-18/h3-8,10-12,14,31-33H,9,13H2,1-2H3.
What are the key properties of 4-pyrimidin-5-yl-2-[5,5,5-trifluoro-4-hydroxy-2-methyl-4-(1H-pyrrolo[2,3-c]pyridin-2-ylmethyl)pentan-2-yl]phenol?
4-pyrimidin-5-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 456.47 g/mol, XLogP of 4.93, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pyrimidin-5-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 11282486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).