2-(2,4-difluorophenyl)-1-pyrimidin-5-yl-1-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]ethanol;ethane;2-(3-fluorophenyl)-1-pyrimidin-5-yl-1-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]ethanol

C50H39F9N6O4 — CID 144947631

IUPAC2-(2,4-difluorophenyl)-1-pyrimidin-5-yl-1-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]ethanol;ethane;2-(3-fluorophenyl)-1-pyrimidin-5-yl-1-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]ethanol
SMILESCC.OC(Cc1ccc(F)cc1F)(c1cncnc1)c1ccc(-c2ccc(OC(F)(F)F)cc2)cn1.OC(Cc1cccc(F)c1)(c1cncnc1)c1ccc(-c2ccc(OC(F)(F)F)cc2)cn1
InChIInChI=1S/C24H16F5N3O2.C24H17F4N3O2.C2H6/c25-19-5-1-16(21(26)9-19)10-23(33,18-12-30-14-31-13-18)22-8-4-17(11-32-22)15-2-6-20(7-3-15)34-24(27,28)29;25-20-3-1-2-16(10-20)11-23(32,19-13-29-15-30-14-19)22-9-6-18(12-31-22)17-4-7-21(8-5-17)33-24(26,27)28;1-2/h1-9,11-14,33H,10H2;1-10,12-15,32H,11H2;1-2H3
InChIKeyMBJNHKVBQWXYLG-UHFFFAOYSA-N
MW958.88 g/mol
LogP11.28
Rot. Bonds12

About 2-(2,4-difluorophenyl)-1-pyrimidin-5-yl-1-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]ethanol;ethane;2-(3-fluorophenyl)-1-pyrimidin-5-yl-1-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]ethanol

2-(2,4-difluorophenyl)-1-pyrimidin-5-yl-1-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]ethanol;ethane;2-(3-fluorophenyl)-1-pyrimidin-5-yl-1-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]ethanol (PubChem CID 144947631) has the molecular formula C50H39F9N6O4 and a molecular weight of 958.88 g/mol. Its IUPAC name is 2-(2,4-difluorophenyl)-1-pyrimidin-5-yl-1-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]ethanol;ethane;2-(3-fluorophenyl)-1-pyrimidin-5-yl-1-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]ethanol.

Molecular Properties

Compound Name2-(2,4-difluorophenyl)-1-pyrimidin-5-yl-1-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]ethanol;ethane;2-(3-fluorophenyl)-1-pyrimidin-5-yl-1-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]ethanol
PubChem CID144947631
Molecular FormulaC50H39F9N6O4
Molecular Weight958.88 g/mol
Exact Mass958.29
IUPAC Name2-(2,4-difluorophenyl)-1-pyrimidin-5-yl-1-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]ethanol;ethane;2-(3-fluorophenyl)-1-pyrimidin-5-yl-1-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]ethanol
SMILESCC.OC(Cc1ccc(F)cc1F)(c1cncnc1)c1ccc(-c2ccc(OC(F)(F)F)cc2)cn1.OC(Cc1cccc(F)c1)(c1cncnc1)c1ccc(-c2ccc(OC(F)(F)F)cc2)cn1
InChIInChI=1S/C24H16F5N3O2.C24H17F4N3O2.C2H6/c25-19-5-1-16(21(26)9-19)10-23(33,18-12-30-14-31-13-18)22-8-4-17(11-32-22)15-2-6-20(7-3-15)34-24(27,28)29;25-20-3-1-2-16(10-20)11-23(32,19-13-29-15-30-14-19)22-9-6-18(12-31-22)17-4-7-21(8-5-17)33-24(26,27)28;1-2/h1-9,11-14,33H,10H2;1-10,12-15,32H,11H2;1-2H3
InChIKeyMBJNHKVBQWXYLG-UHFFFAOYSA-N
XLogP11.28
TPSA136.26 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500958.88
LogP ≤ 511.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 2-(2,4-difluorophenyl)-1-pyrimidin-5-yl-1-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]ethanol;ethane;2-(3-fluorophenyl)-1-pyrimidin-5-yl-1-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]ethanol 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

2-[4-[6-[5-(4-Methoxyphenyl)-3-pyridinyl]-2-phenylpyrimidin-4-yl]piperazin-1-yl]ethanol
CID 3612804
2-(2,4-Difluorophenyl)-1,1-difluoro-3-(1,2,4-triazol-1-yl)-1-[5-[4-(trifluoromethoxy)phenyl]pyridin-2-yl]propan-2-ol
CID 53493004
5-[4-(6-Fluoro-3-pyridinyl)-3-(6-methoxy-3-pyridinyl)-2-pyridinyl]pyrimidin-2-amine
CID 138963269
1-[2-Methyl-6-[5-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]pyrimidin-4-yl]piperidin-4-ol
CID 3654911
2-[1-[(3-Fluorophenyl)methyl]pyridin-1-ium-4-yl]-4,5-bis(4-methoxyphenyl)pyrimidine
CID 10324166
2-[5-[4-[[1-(5-Ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]-3,5-difluorophenyl]-2-pyridinyl]propan-2-ol
CID 44608528
N-(5-(4-(difluoromethoxy)phenyl)-2-morpholinopyrimidin-4-yl)-5,7-difluoro-3-methyl-2-(pyridin-2-yl)quinolin-4-amine
CID 56591564
4-[4-(3-fluoro-4-methoxyphenyl)-6-[(2R)-2-methyl-4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidin-2-yl]morpholine
CID 57761042
4-[Bis[4-(trifluoromethoxy)phenyl]methyl]-1-[(4-pyrimidin-2-yloxyphenyl)methyl]piperidin-4-ol
CID 57831212
6-(2-fluoro-5-(1-(4-morpholinyl)ethyl)-3-pyridinyl)-N,N-bis(4-methoxybenzyl)-2-methyl-4-pyrimidinamine
CID 66600058
6-[2-fluoro-5-(2-morpholin-4-ylethyl)-3-pyridinyl]-N,N-bis[(4-methoxyphenyl)methyl]-2-methylpyrimidin-4-amine
CID 66600059
6-Pyrimidin-5-yl-5-[4-[[2-(trifluoromethyl)-4-pyridinyl]oxy]phenyl]pyrimidine-2,4-diamine
CID 67105562

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-difluorophenyl)-1-pyrimidin-5-yl-1-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]ethanol;ethane;2-(3-fluorophenyl)-1-pyrimidin-5-yl-1-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]ethanol?
The IUPAC name of 2-(2,4-difluorophenyl)-1-pyrimidin-5-yl-1-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]ethanol;ethane;2-(3-fluorophenyl)-1-pyrimidin-5-yl-1-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]ethanol (CID 144947631) is 2-(2,4-difluorophenyl)-1-pyrimidin-5-yl-1-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]ethanol;ethane;2-(3-fluorophenyl)-1-pyrimidin-5-yl-1-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]ethanol.
What is the SMILES notation for 2-(2,4-difluorophenyl)-1-pyrimidin-5-yl-1-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]ethanol;ethane;2-(3-fluorophenyl)-1-pyrimidin-5-yl-1-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]ethanol?
The canonical SMILES for 2-(2,4-difluorophenyl)-1-pyrimidin-5-yl-1-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]ethanol;ethane;2-(3-fluorophenyl)-1-pyrimidin-5-yl-1-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]ethanol is CC.OC(Cc1ccc(F)cc1F)(c1cncnc1)c1ccc(-c2ccc(OC(F)(F)F)cc2)cn1.OC(Cc1cccc(F)c1)(c1cncnc1)c1ccc(-c2ccc(OC(F)(F)F)cc2)cn1.
What is the InChIKey of 2-(2,4-difluorophenyl)-1-pyrimidin-5-yl-1-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]ethanol;ethane;2-(3-fluorophenyl)-1-pyrimidin-5-yl-1-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]ethanol?
The InChIKey is MBJNHKVBQWXYLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16F5N3O2.C24H17F4N3O2.C2H6/c25-19-5-1-16(21(26)9-19)10-23(33,18-12-30-14-31-13-18)22-8-4-17(11-32-22)15-2-6-20(7-3-15)34-24(27,28)29;25-20-3-1-2-16(10-20)11-23(32,19-13-29-15-30-14-19)22-9-6-18(12-31-22)17-4-7-21(8-5-17)33-24(26,27)28;1-2/h1-9,11-14,33H,10H2;1-10,12-15,32H,11H2;1-2H3.
What are the key properties of 2-(2,4-difluorophenyl)-1-pyrimidin-5-yl-1-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]ethanol;ethane;2-(3-fluorophenyl)-1-pyrimidin-5-yl-1-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]ethanol?
2-(2,4-difluorophenyl)-1-pyrimidin-5-yl-1-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]ethanol;ethane;2-(3-fluorophenyl)-1-pyrimidin-5-yl-1-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]ethanol has a molecular weight of 958.88 g/mol, XLogP of 11.28, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-difluorophenyl)-1-pyrimidin-5-yl-1-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]ethanol;ethane;2-(3-fluorophenyl)-1-pyrimidin-5-yl-1-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]ethanol is sourced from PubChem (CID 144947631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).