3-[3-[[4-[1-(2,2-difluoroethyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]-6-(trifluoromethyl)benzimidazole-4-carbonitrile

C25H20F8N8 — CID 178184826

IUPAC3-[3-[[4-[1-(2,2-difluoroethyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]-6-(trifluoromethyl)benzimidazole-4-carbonitrile
SMILESN#Cc1cc(C(F)(F)F)cc2ncn(C3CCCC(Nc4ncc(C(F)(F)F)c(-c5cnn(CC(F)F)c5)n4)C3)c12
InChIInChI=1S/C25H20F8N8/c26-20(27)11-40-10-14(8-37-40)21-18(25(31,32)33)9-35-23(39-21)38-16-2-1-3-17(6-16)41-12-36-19-5-15(24(28,29)30)4-13(7-34)22(19)41/h4-5,8-10,12,16-17,20H,1-3,6,11H2,(H,35,38,39)
InChIKeySMYWOMWEACDXCK-UHFFFAOYSA-N
MW584.48 g/mol
LogP6.46
Rot. Bonds6

About 3-[3-[[4-[1-(2,2-difluoroethyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]-6-(trifluoromethyl)benzimidazole-4-carbonitrile

3-[3-[[4-[1-(2,2-difluoroethyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]-6-(trifluoromethyl)benzimidazole-4-carbonitrile (PubChem CID 178184826) has the molecular formula C25H20F8N8 and a molecular weight of 584.48 g/mol. Its IUPAC name is 3-[3-[[4-[1-(2,2-difluoroethyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]-6-(trifluoromethyl)benzimidazole-4-carbonitrile.

Molecular Properties

Compound Name3-[3-[[4-[1-(2,2-difluoroethyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]-6-(trifluoromethyl)benzimidazole-4-carbonitrile
PubChem CID178184826
Molecular FormulaC25H20F8N8
Molecular Weight584.48 g/mol
Exact Mass584.17
IUPAC Name3-[3-[[4-[1-(2,2-difluoroethyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]-6-(trifluoromethyl)benzimidazole-4-carbonitrile
SMILESN#Cc1cc(C(F)(F)F)cc2ncn(C3CCCC(Nc4ncc(C(F)(F)F)c(-c5cnn(CC(F)F)c5)n4)C3)c12
InChIInChI=1S/C25H20F8N8/c26-20(27)11-40-10-14(8-37-40)21-18(25(31,32)33)9-35-23(39-21)38-16-2-1-3-17(6-16)41-12-36-19-5-15(24(28,29)30)4-13(7-34)22(19)41/h4-5,8-10,12,16-17,20H,1-3,6,11H2,(H,35,38,39)
InChIKeySMYWOMWEACDXCK-UHFFFAOYSA-N
XLogP6.46
TPSA97.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.48
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-[3-[[4-[1-(2,2-difluoroethyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]-6-(trifluoromethyl)benzimidazole-4-carbonitrile with MolForge

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Related Compounds

4-[1-(2,2-difluoroethyl)pyrazol-4-yl]-5-(trifluoromethyl)-N-[(1R,3S)-3-[6-(trifluoromethyl)imidazo[4,5-b]pyridin-3-yl]cyclohexyl]pyrimidin-2-amine
CID 170646270
3-[(1S,3R)-3-[[4-[1-(2,2-difluoroethyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclopentyl]imidazo[4,5-b]pyridine-6-carbonitrile
CID 170646283
2-[[(1R,3S)-3-(7-bromo-6-chloroimidazo[4,5-c]pyridin-1-yl)cyclohexyl]amino]-4-[1-(2,2-difluoroethyl)pyrazol-4-yl]pyrimidine-5-carbonitrile
CID 170646247
3-[(1R,3S)-3-[[5-cyano-4-[1-(2,2-difluoroethyl)pyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]imidazo[4,5-b]pyridine-6-carbonitrile
CID 170646298
4-chloro-2-[[(1R,3S)-3-imidazo[4,5-b]pyridin-3-ylcyclohexyl]amino]pyrimidine-5-carbonitrile
CID 170646204
cis-(1R,3S)-3-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylic acid
CID 57388412
2-[1-(cyclopropylmethyl)pyrazol-4-yl]-4-(trifluoromethyl)benzonitrile
CID 172915485
4-[[4-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-sulfonyl chloride
CID 177052267
N-[1-[2-(chloromethyl)-3-methylimidazol-4-yl]sulfanylpiperidin-4-yl]-4-(1-ethylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine;ethane
CID 170639653
N-(5-fluoropyrimidin-2-yl)-9-methyl-9-azabicyclo[3.3.1]nonan-3-amine
CID 112703192
1-[4-[2-[4-(cyclohexylamino)sulfanyl-2-fluoroanilino]-5-(trifluoromethyl)pyrimidin-4-yl]pyrazol-1-yl]-2-methylpropan-2-ol
CID 177052201
6-methoxy-3-[(1S,3R)-3-[[4-(oxetan-3-yloxy)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]-[1,2,4]triazolo[4,3-a]pyridine-7-carbonitrile
CID 175891315

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[4-[1-(2,2-difluoroethyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]-6-(trifluoromethyl)benzimidazole-4-carbonitrile?
The IUPAC name of 3-[3-[[4-[1-(2,2-difluoroethyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]-6-(trifluoromethyl)benzimidazole-4-carbonitrile (CID 178184826) is 3-[3-[[4-[1-(2,2-difluoroethyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]-6-(trifluoromethyl)benzimidazole-4-carbonitrile.
What is the SMILES notation for 3-[3-[[4-[1-(2,2-difluoroethyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]-6-(trifluoromethyl)benzimidazole-4-carbonitrile?
The canonical SMILES for 3-[3-[[4-[1-(2,2-difluoroethyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]-6-(trifluoromethyl)benzimidazole-4-carbonitrile is N#Cc1cc(C(F)(F)F)cc2ncn(C3CCCC(Nc4ncc(C(F)(F)F)c(-c5cnn(CC(F)F)c5)n4)C3)c12.
What is the InChIKey of 3-[3-[[4-[1-(2,2-difluoroethyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]-6-(trifluoromethyl)benzimidazole-4-carbonitrile?
The InChIKey is SMYWOMWEACDXCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F8N8/c26-20(27)11-40-10-14(8-37-40)21-18(25(31,32)33)9-35-23(39-21)38-16-2-1-3-17(6-16)41-12-36-19-5-15(24(28,29)30)4-13(7-34)22(19)41/h4-5,8-10,12,16-17,20H,1-3,6,11H2,(H,35,38,39).
What are the key properties of 3-[3-[[4-[1-(2,2-difluoroethyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]-6-(trifluoromethyl)benzimidazole-4-carbonitrile?
3-[3-[[4-[1-(2,2-difluoroethyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]-6-(trifluoromethyl)benzimidazole-4-carbonitrile has a molecular weight of 584.48 g/mol, XLogP of 6.46, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[4-[1-(2,2-difluoroethyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]-6-(trifluoromethyl)benzimidazole-4-carbonitrile is sourced from PubChem (CID 178184826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).