2-[1-[6-[2-[6-[1-(2,4-difluorophenyl)-1-pyridin-2-ylethyl]-2-pyridinyl]propan-2-yl]-2-pyridinyl]-1-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]phenol

C38H32F5N5O — CID 58621079

IUPAC2-[1-[6-[2-[6-[1-(2,4-difluorophenyl)-1-pyridin-2-ylethyl]-2-pyridinyl]propan-2-yl]-2-pyridinyl]-1-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]phenol
SMILESCC(C)(c1cccc(C(C)(c2ccccn2)c2ccc(F)cc2F)n1)c1cccc(C(C)(c2ccccc2O)n2ccc(C(F)(F)F)n2)n1
InChIInChI=1S/C38H32F5N5O/c1-35(2,29-14-9-16-32(45-29)36(3,31-13-7-8-21-44-31)25-19-18-24(39)23-27(25)40)30-15-10-17-33(46-30)37(4,26-11-5-6-12-28(26)49)48-22-20-34(47-48)38(41,42)43/h5-23,49H,1-4H3
InChIKeyZFICOMBQKVBTCG-UHFFFAOYSA-N
MW669.70 g/mol
LogP8.56
Rot. Bonds8

About 2-[1-[6-[2-[6-[1-(2,4-difluorophenyl)-1-pyridin-2-ylethyl]-2-pyridinyl]propan-2-yl]-2-pyridinyl]-1-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]phenol

2-[1-[6-[2-[6-[1-(2,4-difluorophenyl)-1-pyridin-2-ylethyl]-2-pyridinyl]propan-2-yl]-2-pyridinyl]-1-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]phenol (PubChem CID 58621079) has the molecular formula C38H32F5N5O and a molecular weight of 669.70 g/mol. Its IUPAC name is 2-[1-[6-[2-[6-[1-(2,4-difluorophenyl)-1-pyridin-2-ylethyl]-2-pyridinyl]propan-2-yl]-2-pyridinyl]-1-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]phenol.

Molecular Properties

Compound Name2-[1-[6-[2-[6-[1-(2,4-difluorophenyl)-1-pyridin-2-ylethyl]-2-pyridinyl]propan-2-yl]-2-pyridinyl]-1-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]phenol
PubChem CID58621079
Molecular FormulaC38H32F5N5O
Molecular Weight669.70 g/mol
Exact Mass669.25
IUPAC Name2-[1-[6-[2-[6-[1-(2,4-difluorophenyl)-1-pyridin-2-ylethyl]-2-pyridinyl]propan-2-yl]-2-pyridinyl]-1-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]phenol
SMILESCC(C)(c1cccc(C(C)(c2ccccn2)c2ccc(F)cc2F)n1)c1cccc(C(C)(c2ccccc2O)n2ccc(C(F)(F)F)n2)n1
InChIInChI=1S/C38H32F5N5O/c1-35(2,29-14-9-16-32(45-29)36(3,31-13-7-8-21-44-31)25-19-18-24(39)23-27(25)40)30-15-10-17-33(46-30)37(4,26-11-5-6-12-28(26)49)48-22-20-34(47-48)38(41,42)43/h5-23,49H,1-4H3
InChIKeyZFICOMBQKVBTCG-UHFFFAOYSA-N
XLogP8.56
TPSA76.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.70
LogP ≤ 58.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Analyze 2-[1-[6-[2-[6-[1-(2,4-difluorophenyl)-1-pyridin-2-ylethyl]-2-pyridinyl]propan-2-yl]-2-pyridinyl]-1-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]phenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[3-(3-Hydroxy-5-methylphenyl)-4-(2-(pyridin-3-yl)pyridin-4-yl)-pyrazol-1-yl]acetonitrile
CID 44626349
[5-(3-Hydroxy-5-methylphenyl)-4-(2-(pyridin-3-yl)pyridin-4-yl)-pyrazol-1-yl]acetonitrile
CID 45483006
2-[3-(3-Hydroxy-5-methylphenyl)-4-(6-pyridin-3-yl-3-pyridinyl)pyrazol-1-yl]acetonitrile
CID 45483045
2-[1-[6-[2-[6-[1-(2,4-difluorobenzene-6-id-1-yl)-1-pyridin-2-ylethyl]-2-pyridinyl]propan-2-yl]-2-pyridinyl]-1-[3-(trifluoromethyl)-5H-pyrazol-5-id-1-yl]ethyl]phenol;iridium
CID 58621078
5-[4-(1,2-Dimethyl-1-{5-[6-(trifluoromethyl)pyridazin-3-yl]pyridin-2-yl}propyl)phenyl]pyridin-3-ol
CID 59393688
3-[1-[[1-[(3-Fluoro-2-pyridinyl)methyl]pyrazol-4-yl]methyl]piperidin-4-yl]phenol
CID 118173486
3-[1-[[1-[(5-Fluoro-2-pyridinyl)methyl]pyrazol-4-yl]methyl]piperidin-4-yl]phenol
CID 118173507
3-[2-[4-[(5-Fluoro-2-pyridinyl)-(2-methylpyrazol-3-yl)methyl]piperazin-1-yl]ethyl]phenol
CID 121433118
2-(1,1-Difluoro-2-pyrazol-1-ylethyl)-5-[[3-(4-fluoro-2-methoxyphenyl)-2-pyridinyl]methyl]pyridine
CID 135246659
2-[1,1-Difluoro-2-(4-methylpyrazol-1-yl)ethyl]-5-[[3-(4-fluoro-2-methoxyphenyl)-2-pyridinyl]methyl]pyridine
CID 135246904
2-[4-(3,5-Ditert-butylphenyl)-6-(2,6-difluoro-5-pyridin-2-yl-3-pyridinyl)-2-pyridinyl]phenol
CID 136012905
2-[4-(3,5-Ditert-butylphenyl)-6-(6-fluoro-5-pyridin-2-yl-3-pyridinyl)-2-pyridinyl]phenol
CID 136012943

Frequently Asked Questions

What is the IUPAC name of 2-[1-[6-[2-[6-[1-(2,4-difluorophenyl)-1-pyridin-2-ylethyl]-2-pyridinyl]propan-2-yl]-2-pyridinyl]-1-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]phenol?
The IUPAC name of 2-[1-[6-[2-[6-[1-(2,4-difluorophenyl)-1-pyridin-2-ylethyl]-2-pyridinyl]propan-2-yl]-2-pyridinyl]-1-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]phenol (CID 58621079) is 2-[1-[6-[2-[6-[1-(2,4-difluorophenyl)-1-pyridin-2-ylethyl]-2-pyridinyl]propan-2-yl]-2-pyridinyl]-1-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]phenol.
What is the SMILES notation for 2-[1-[6-[2-[6-[1-(2,4-difluorophenyl)-1-pyridin-2-ylethyl]-2-pyridinyl]propan-2-yl]-2-pyridinyl]-1-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]phenol?
The canonical SMILES for 2-[1-[6-[2-[6-[1-(2,4-difluorophenyl)-1-pyridin-2-ylethyl]-2-pyridinyl]propan-2-yl]-2-pyridinyl]-1-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]phenol is CC(C)(c1cccc(C(C)(c2ccccn2)c2ccc(F)cc2F)n1)c1cccc(C(C)(c2ccccc2O)n2ccc(C(F)(F)F)n2)n1.
What is the InChIKey of 2-[1-[6-[2-[6-[1-(2,4-difluorophenyl)-1-pyridin-2-ylethyl]-2-pyridinyl]propan-2-yl]-2-pyridinyl]-1-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]phenol?
The InChIKey is ZFICOMBQKVBTCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H32F5N5O/c1-35(2,29-14-9-16-32(45-29)36(3,31-13-7-8-21-44-31)25-19-18-24(39)23-27(25)40)30-15-10-17-33(46-30)37(4,26-11-5-6-12-28(26)49)48-22-20-34(47-48)38(41,42)43/h5-23,49H,1-4H3.
What are the key properties of 2-[1-[6-[2-[6-[1-(2,4-difluorophenyl)-1-pyridin-2-ylethyl]-2-pyridinyl]propan-2-yl]-2-pyridinyl]-1-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]phenol?
2-[1-[6-[2-[6-[1-(2,4-difluorophenyl)-1-pyridin-2-ylethyl]-2-pyridinyl]propan-2-yl]-2-pyridinyl]-1-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]phenol has a molecular weight of 669.70 g/mol, XLogP of 8.56, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[6-[2-[6-[1-(2,4-difluorophenyl)-1-pyridin-2-ylethyl]-2-pyridinyl]propan-2-yl]-2-pyridinyl]-1-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]phenol is sourced from PubChem (CID 58621079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).