1-[4-[(2,6-difluorophenyl)methylamino]cyclohexyl]-3-[4-(trifluoromethyl)anilino]pyrazole-4-carboxamide;formonitrile

C25H25F5N6O — CID 144556236

IUPAC1-[4-[(2,6-difluorophenyl)methylamino]cyclohexyl]-3-[4-(trifluoromethyl)anilino]pyrazole-4-carboxamide;formonitrile
SMILESC#N.NC(=O)c1cn(C2CCC(NCc3c(F)cccc3F)CC2)nc1Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C24H24F5N5O.CHN/c25-20-2-1-3-21(26)18(20)12-31-15-8-10-17(11-9-15)34-13-19(22(30)35)23(33-34)32-16-6-4-14(5-7-16)24(27,28)29;1-2/h1-7,13,15,17,31H,8-12H2,(H2,30,35)(H,32,33);1H
InChIKeyKBCGOHRZSXYIDF-UHFFFAOYSA-N
MW520.51 g/mol
LogP5.44
Rot. Bonds7

About 1-[4-[(2,6-difluorophenyl)methylamino]cyclohexyl]-3-[4-(trifluoromethyl)anilino]pyrazole-4-carboxamide;formonitrile

1-[4-[(2,6-difluorophenyl)methylamino]cyclohexyl]-3-[4-(trifluoromethyl)anilino]pyrazole-4-carboxamide;formonitrile (PubChem CID 144556236) has the molecular formula C25H25F5N6O and a molecular weight of 520.51 g/mol. Its IUPAC name is 1-[4-[(2,6-difluorophenyl)methylamino]cyclohexyl]-3-[4-(trifluoromethyl)anilino]pyrazole-4-carboxamide;formonitrile.

Molecular Properties

Compound Name1-[4-[(2,6-difluorophenyl)methylamino]cyclohexyl]-3-[4-(trifluoromethyl)anilino]pyrazole-4-carboxamide;formonitrile
PubChem CID144556236
Molecular FormulaC25H25F5N6O
Molecular Weight520.51 g/mol
Exact Mass520.20
IUPAC Name1-[4-[(2,6-difluorophenyl)methylamino]cyclohexyl]-3-[4-(trifluoromethyl)anilino]pyrazole-4-carboxamide;formonitrile
SMILESC#N.NC(=O)c1cn(C2CCC(NCc3c(F)cccc3F)CC2)nc1Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C24H24F5N5O.CHN/c25-20-2-1-3-21(26)18(20)12-31-15-8-10-17(11-9-15)34-13-19(22(30)35)23(33-34)32-16-6-4-14(5-7-16)24(27,28)29;1-2/h1-7,13,15,17,31H,8-12H2,(H2,30,35)(H,32,33);1H
InChIKeyKBCGOHRZSXYIDF-UHFFFAOYSA-N
XLogP5.44
TPSA108.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.51
LogP ≤ 55.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-[(2,6-difluorophenyl)methylamino]-2-[(methylideneamino)methyl]cyclohexyl]-3-[4-(trifluoromethyl)anilino]pyrazole-4-carboxamide
CID 123351196
1-[(3R,4R)-3-cyano-1,1-dioxothian-4-yl]-3-[4-(trifluoromethyl)anilino]pyrazole-4-carboxamide
CID 90343674
1-[(3R)-3-cyano-1,1-dioxothian-4-yl]-3-[4-(trifluoromethyl)anilino]pyrazole-4-carboxamide
CID 90348943
1-[2-cyano-4-(3-fluoroazetidin-1-yl)cyclohexyl]-3-[4-(trifluoromethyl)anilino]pyrazole-4-carboxamide
CID 71536655
1-[4-(2-azaspiro[3.3]heptan-2-yl)-2-cyanocyclohexyl]-3-[4-(trifluoromethyl)anilino]pyrazole-4-carboxamide
CID 89464325
1-cyclohexyl-3-[4-(4,4,4-trifluoro-3-hydroxy-2-methylbutan-2-yl)anilino]pyrazole-4-carboxamide
CID 130284606
1-[(1S,2R,4S)-2-(aminomethyl)-4-(3-methylazetidin-1-yl)cyclohexyl]-3-[4-(trifluoromethyl)anilino]pyrazole-4-carboxamide
CID 130285943
3-(4-chloroanilino)-1-[4-(methanesulfinamido)cyclohexyl]pyrazole-4-carboxamide
CID 130284890
1-[(1S,2S,4R)-2-cyano-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)cyclohexyl]-3-[4-(trifluoromethyl)anilino]pyrazole-4-carboxamide
CID 90367286
1-[(1S,4S)-4-(3-hydroxy-3-methylazetidin-1-yl)-2-iminocyclohexyl]-3-[4-(trifluoromethyl)anilino]pyrazole-4-carboxamide
CID 130284728
2-[4-[[1-[4-(azetidin-1-yl)cyclohexyl]-4-carbamoylpyrazol-3-yl]amino]phenyl]-2-methylpropanoic acid
CID 130285942
1-[(1S,2S,4S)-2-amino-4-[[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]amino]cyclohexyl]-3-[4-(trifluoromethyl)anilino]pyrazole-4-carboxamide
CID 130286077

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2,6-difluorophenyl)methylamino]cyclohexyl]-3-[4-(trifluoromethyl)anilino]pyrazole-4-carboxamide;formonitrile?
The IUPAC name of 1-[4-[(2,6-difluorophenyl)methylamino]cyclohexyl]-3-[4-(trifluoromethyl)anilino]pyrazole-4-carboxamide;formonitrile (CID 144556236) is 1-[4-[(2,6-difluorophenyl)methylamino]cyclohexyl]-3-[4-(trifluoromethyl)anilino]pyrazole-4-carboxamide;formonitrile.
What is the SMILES notation for 1-[4-[(2,6-difluorophenyl)methylamino]cyclohexyl]-3-[4-(trifluoromethyl)anilino]pyrazole-4-carboxamide;formonitrile?
The canonical SMILES for 1-[4-[(2,6-difluorophenyl)methylamino]cyclohexyl]-3-[4-(trifluoromethyl)anilino]pyrazole-4-carboxamide;formonitrile is C#N.NC(=O)c1cn(C2CCC(NCc3c(F)cccc3F)CC2)nc1Nc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-[4-[(2,6-difluorophenyl)methylamino]cyclohexyl]-3-[4-(trifluoromethyl)anilino]pyrazole-4-carboxamide;formonitrile?
The InChIKey is KBCGOHRZSXYIDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F5N5O.CHN/c25-20-2-1-3-21(26)18(20)12-31-15-8-10-17(11-9-15)34-13-19(22(30)35)23(33-34)32-16-6-4-14(5-7-16)24(27,28)29;1-2/h1-7,13,15,17,31H,8-12H2,(H2,30,35)(H,32,33);1H.
What are the key properties of 1-[4-[(2,6-difluorophenyl)methylamino]cyclohexyl]-3-[4-(trifluoromethyl)anilino]pyrazole-4-carboxamide;formonitrile?
1-[4-[(2,6-difluorophenyl)methylamino]cyclohexyl]-3-[4-(trifluoromethyl)anilino]pyrazole-4-carboxamide;formonitrile has a molecular weight of 520.51 g/mol, XLogP of 5.44, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2,6-difluorophenyl)methylamino]cyclohexyl]-3-[4-(trifluoromethyl)anilino]pyrazole-4-carboxamide;formonitrile is sourced from PubChem (CID 144556236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).