1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[5-fluoro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-4-methylphenyl]propan-2-one

C25H20ClF4N5O — CID 158961511

IUPAC1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[5-fluoro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-4-methylphenyl]propan-2-one
SMILESCc1cc(Nc2nc(-c3cc(CC(=O)Cc4ccc(Cl)c(C(F)(F)F)c4)ccc3C)ncc2F)n[nH]1
InChIInChI=1S/C25H20ClF4N5O/c1-13-3-4-15(8-17(36)9-16-5-6-20(26)19(11-16)25(28,29)30)10-18(13)23-31-12-21(27)24(33-23)32-22-7-14(2)34-35-22/h3-7,10-12H,8-9H2,1-2H3,(H2,31,32,33,34,35)
InChIKeyASNOFWWSTAWVGS-UHFFFAOYSA-N
MW517.91 g/mol
LogP6.39
Rot. Bonds7

About 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[5-fluoro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-4-methylphenyl]propan-2-one

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[5-fluoro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-4-methylphenyl]propan-2-one (PubChem CID 158961511) has the molecular formula C25H20ClF4N5O and a molecular weight of 517.91 g/mol. Its IUPAC name is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[5-fluoro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-4-methylphenyl]propan-2-one.

Molecular Properties

Compound Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[5-fluoro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-4-methylphenyl]propan-2-one
PubChem CID158961511
Molecular FormulaC25H20ClF4N5O
Molecular Weight517.91 g/mol
Exact Mass517.13
IUPAC Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[5-fluoro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-4-methylphenyl]propan-2-one
SMILESCc1cc(Nc2nc(-c3cc(CC(=O)Cc4ccc(Cl)c(C(F)(F)F)c4)ccc3C)ncc2F)n[nH]1
InChIInChI=1S/C25H20ClF4N5O/c1-13-3-4-15(8-17(36)9-16-5-6-20(26)19(11-16)25(28,29)30)10-18(13)23-31-12-21(27)24(33-23)32-22-7-14(2)34-35-22/h3-7,10-12H,8-9H2,1-2H3,(H2,31,32,33,34,35)
InChIKeyASNOFWWSTAWVGS-UHFFFAOYSA-N
XLogP6.39
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.91
LogP ≤ 56.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[5-fluoro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-4-methylphenyl]propan-2-one with MolForge

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Related Compounds

1-(2-(2-(5-Chloro-2-((5-methyl-1H-pyrazol-3-yl)amino)pyrimidin-4-yl)ethyl)phenyl)cyclopropanecarboxamide
CID 73296875
N-[(1R)-1-(4-chloro-3-fluorophenyl)propyl]-3-[(2,5-dimethylpyrazol-3-yl)amino]isoquinoline-6-carboxamide
CID 89987325
2-chloro-N-(2-methyl-4-phenylpyrimidin-5-yl)-5-(1-methyl-1H-pyrazol-3-yl)-4-(trifluoromethyl)benzamide
CID 118392531
2-chloro-N-(1-phenyl-3-pyridin-4-yl-1H-pyrazol-5-yl)-5-(1H-pyrazol-3-yl)-4-(trifluoromethyl)benzamide
CID 145866439
3-[4-chloro-3-(trifluoromethyl)phenyl]-N-(3-{2-methylpyrazolo[1,5-a]pyrimidin-6-yl}propyl)propanamide
CID 73168304
2-(2-chlorophenyl)-N-[3-(4-fluorophenyl)-1-methyl-4-pyridin-4-ylpyrazol-5-yl]acetamide
CID 9888414
2-(4-chlorophenyl)-N-[5-(4-fluorophenyl)-4-pyridin-4-yl-1H-pyrazol-3-yl]acetamide
CID 15513079
2-(2-chlorophenyl)-N-[5-(4-fluorophenyl)-4-pyridin-4-yl-1H-pyrazol-3-yl]acetamide
CID 15513084
2-(3-chlorophenyl)-N-[5-(4-fluorophenyl)-4-pyridin-4-yl-1H-pyrazol-3-yl]acetamide
CID 15513085
2-(2-chlorophenyl)-N-[1-ethyl-3-(4-fluorophenyl)-4-pyridin-4-ylpyrazol-5-yl]acetamide
CID 18673998
N-[5-(3-chloro-4-fluorophenyl)-4-pyridin-4-yl-1H-pyrazol-3-yl]-2-phenylacetamide
CID 18674063
2-(2-chlorophenyl)-N-[3-(4-fluorophenyl)-1-phenyl-4-pyridin-4-ylpyrazol-5-yl]acetamide
CID 18674072

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[5-fluoro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-4-methylphenyl]propan-2-one?
The IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[5-fluoro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-4-methylphenyl]propan-2-one (CID 158961511) is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[5-fluoro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-4-methylphenyl]propan-2-one.
What is the SMILES notation for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[5-fluoro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-4-methylphenyl]propan-2-one?
The canonical SMILES for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[5-fluoro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-4-methylphenyl]propan-2-one is Cc1cc(Nc2nc(-c3cc(CC(=O)Cc4ccc(Cl)c(C(F)(F)F)c4)ccc3C)ncc2F)n[nH]1.
What is the InChIKey of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[5-fluoro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-4-methylphenyl]propan-2-one?
The InChIKey is ASNOFWWSTAWVGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClF4N5O/c1-13-3-4-15(8-17(36)9-16-5-6-20(26)19(11-16)25(28,29)30)10-18(13)23-31-12-21(27)24(33-23)32-22-7-14(2)34-35-22/h3-7,10-12H,8-9H2,1-2H3,(H2,31,32,33,34,35).
What are the key properties of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[5-fluoro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-4-methylphenyl]propan-2-one?
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[5-fluoro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-4-methylphenyl]propan-2-one has a molecular weight of 517.91 g/mol, XLogP of 6.39, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[5-fluoro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-4-methylphenyl]propan-2-one is sourced from PubChem (CID 158961511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).