2-[3-[2-[[1-(cyclopropanecarbonyl)piperidin-3-yl]amino]pyrimidin-4-yl]-2-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-4-yl]acetonitrile

C25H23F4N7O — CID 135389214

IUPAC2-[3-[2-[[1-(cyclopropanecarbonyl)piperidin-3-yl]amino]pyrimidin-4-yl]-2-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-4-yl]acetonitrile
SMILESN#CCc1cnc(-c2ccc(F)c(C(F)(F)F)c2)n1-c1ccnc(NC2CCCN(C(=O)C3CC3)C2)n1
InChIInChI=1S/C25H23F4N7O/c26-20-6-5-16(12-19(20)25(27,28)29)22-32-13-18(7-9-30)36(22)21-8-10-31-24(34-21)33-17-2-1-11-35(14-17)23(37)15-3-4-15/h5-6,8,10,12-13,15,17H,1-4,7,11,14H2,(H,31,33,34)
InChIKeyAMJPALGZWXBOKQ-UHFFFAOYSA-N
MW513.50 g/mol
LogP4.37
Rot. Bonds6

About 2-[3-[2-[[1-(cyclopropanecarbonyl)piperidin-3-yl]amino]pyrimidin-4-yl]-2-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-4-yl]acetonitrile

2-[3-[2-[[1-(cyclopropanecarbonyl)piperidin-3-yl]amino]pyrimidin-4-yl]-2-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-4-yl]acetonitrile (PubChem CID 135389214) has the molecular formula C25H23F4N7O and a molecular weight of 513.50 g/mol. Its IUPAC name is 2-[3-[2-[[1-(cyclopropanecarbonyl)piperidin-3-yl]amino]pyrimidin-4-yl]-2-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-4-yl]acetonitrile.

Molecular Properties

Compound Name2-[3-[2-[[1-(cyclopropanecarbonyl)piperidin-3-yl]amino]pyrimidin-4-yl]-2-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-4-yl]acetonitrile
PubChem CID135389214
Molecular FormulaC25H23F4N7O
Molecular Weight513.50 g/mol
Exact Mass513.19
IUPAC Name2-[3-[2-[[1-(cyclopropanecarbonyl)piperidin-3-yl]amino]pyrimidin-4-yl]-2-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-4-yl]acetonitrile
SMILESN#CCc1cnc(-c2ccc(F)c(C(F)(F)F)c2)n1-c1ccnc(NC2CCCN(C(=O)C3CC3)C2)n1
InChIInChI=1S/C25H23F4N7O/c26-20-6-5-16(12-19(20)25(27,28)29)22-32-13-18(7-9-30)36(22)21-8-10-31-24(34-21)33-17-2-1-11-35(14-17)23(37)15-3-4-15/h5-6,8,10,12-13,15,17H,1-4,7,11,14H2,(H,31,33,34)
InChIKeyAMJPALGZWXBOKQ-UHFFFAOYSA-N
XLogP4.37
TPSA99.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.50
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[3-[2-[[1-(cyclopropanecarbonyl)piperidin-3-yl]amino]pyrimidin-4-yl]-2-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-4-yl]acetonitrile with MolForge

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Related Compounds

L-790070
CID 9806182
4-[5-[2-(1-phenyl-ethylamino)-pyrimidin-4-yl]-1-methyl-4-(3-trifluoromethylphenyl)-1H-imidazol-2-yl]-piperidine
CID 447721
2,4-Disubstituted Pyrimidine 3d
CID 5329429
{4-[3-Methyl-2-piperidin-4-yl-5-(3-trifluoromethyl-phenyl)-3H-imidazol-4-yl]-pyrimidin-2-yl}-((R)-1-phenyl-ethyl)-amine
CID 656907
N-{4-[7-dimethylaminomethyl-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl}propionamide
CID 44444862
Cyclopropanecarboxylic acid {4-[7-dimethylaminomethyl-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl}amide
CID 44444863
N-{4-[7-dimethylaminomethyl-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl}butyramide
CID 44444864
Cyclobutanecarboxylic acid {4-[7-dimethylaminomethyl-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl}amide
CID 44444865
Pentanoic acid {4-[7-dimethylaminomethyl-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl}amide
CID 44444866
n-[6-(2-Fluorophenyl)-5-(3-fluoropyridin-4-yl)pyrazin-2-yl]cyclopropane-carboxamide
CID 53324032
4-Amino-6-{4-[1-(2-azetidin-1-yl-ethyl)-4-(4-fluoro-3-trifluoromethyl-phenyl)-1H-imidazol-2-yl]-piperidin-1-yl}-pyrimidine-5-carbonitrile
CID 89443028
(5R)-4-(4-{4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[2-(pyrrolidin-1-yl)ethyl]-1H-imidazol-2-yl}piperidin-1-yl)-5-methyl-5,8-dihydropyrido[2,3-d]pyrimidin-7(6H)-one
CID 133054002

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[[1-(cyclopropanecarbonyl)piperidin-3-yl]amino]pyrimidin-4-yl]-2-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-4-yl]acetonitrile?
The IUPAC name of 2-[3-[2-[[1-(cyclopropanecarbonyl)piperidin-3-yl]amino]pyrimidin-4-yl]-2-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-4-yl]acetonitrile (CID 135389214) is 2-[3-[2-[[1-(cyclopropanecarbonyl)piperidin-3-yl]amino]pyrimidin-4-yl]-2-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-4-yl]acetonitrile.
What is the SMILES notation for 2-[3-[2-[[1-(cyclopropanecarbonyl)piperidin-3-yl]amino]pyrimidin-4-yl]-2-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-4-yl]acetonitrile?
The canonical SMILES for 2-[3-[2-[[1-(cyclopropanecarbonyl)piperidin-3-yl]amino]pyrimidin-4-yl]-2-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-4-yl]acetonitrile is N#CCc1cnc(-c2ccc(F)c(C(F)(F)F)c2)n1-c1ccnc(NC2CCCN(C(=O)C3CC3)C2)n1.
What is the InChIKey of 2-[3-[2-[[1-(cyclopropanecarbonyl)piperidin-3-yl]amino]pyrimidin-4-yl]-2-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-4-yl]acetonitrile?
The InChIKey is AMJPALGZWXBOKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F4N7O/c26-20-6-5-16(12-19(20)25(27,28)29)22-32-13-18(7-9-30)36(22)21-8-10-31-24(34-21)33-17-2-1-11-35(14-17)23(37)15-3-4-15/h5-6,8,10,12-13,15,17H,1-4,7,11,14H2,(H,31,33,34).
What are the key properties of 2-[3-[2-[[1-(cyclopropanecarbonyl)piperidin-3-yl]amino]pyrimidin-4-yl]-2-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-4-yl]acetonitrile?
2-[3-[2-[[1-(cyclopropanecarbonyl)piperidin-3-yl]amino]pyrimidin-4-yl]-2-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-4-yl]acetonitrile has a molecular weight of 513.50 g/mol, XLogP of 4.37, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-[[1-(cyclopropanecarbonyl)piperidin-3-yl]amino]pyrimidin-4-yl]-2-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-4-yl]acetonitrile is sourced from PubChem (CID 135389214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).