1-[4-(azetidin-1-yl)-2-cyanocyclohexyl]-3-[4-(trifluoromethoxy)anilino]pyrazole-4-carboxamide

C21H23F3N6O2 — CID 90355345

IUPAC1-[4-(azetidin-1-yl)-2-cyanocyclohexyl]-3-[4-(trifluoromethoxy)anilino]pyrazole-4-carboxamide
SMILESN#CC1CC(N2CCC2)CCC1n1cc(C(N)=O)c(Nc2ccc(OC(F)(F)F)cc2)n1
InChIInChI=1S/C21H23F3N6O2/c22-21(23,24)32-16-5-2-14(3-6-16)27-20-17(19(26)31)12-30(28-20)18-7-4-15(10-13(18)11-25)29-8-1-9-29/h2-3,5-6,12-13,15,18H,1,4,7-10H2,(H2,26,31)(H,27,28)
InChIKeyVNPBHOPXORSNAI-UHFFFAOYSA-N
MW448.45 g/mol
LogP3.56
Rot. Bonds6

About 1-[4-(azetidin-1-yl)-2-cyanocyclohexyl]-3-[4-(trifluoromethoxy)anilino]pyrazole-4-carboxamide

1-[4-(azetidin-1-yl)-2-cyanocyclohexyl]-3-[4-(trifluoromethoxy)anilino]pyrazole-4-carboxamide (PubChem CID 90355345) has the molecular formula C21H23F3N6O2 and a molecular weight of 448.45 g/mol. Its IUPAC name is 1-[4-(azetidin-1-yl)-2-cyanocyclohexyl]-3-[4-(trifluoromethoxy)anilino]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[4-(azetidin-1-yl)-2-cyanocyclohexyl]-3-[4-(trifluoromethoxy)anilino]pyrazole-4-carboxamide
PubChem CID90355345
Molecular FormulaC21H23F3N6O2
Molecular Weight448.45 g/mol
Exact Mass448.18
IUPAC Name1-[4-(azetidin-1-yl)-2-cyanocyclohexyl]-3-[4-(trifluoromethoxy)anilino]pyrazole-4-carboxamide
SMILESN#CC1CC(N2CCC2)CCC1n1cc(C(N)=O)c(Nc2ccc(OC(F)(F)F)cc2)n1
InChIInChI=1S/C21H23F3N6O2/c22-21(23,24)32-16-5-2-14(3-6-16)27-20-17(19(26)31)12-30(28-20)18-7-4-15(10-13(18)11-25)29-8-1-9-29/h2-3,5-6,12-13,15,18H,1,4,7-10H2,(H2,26,31)(H,27,28)
InChIKeyVNPBHOPXORSNAI-UHFFFAOYSA-N
XLogP3.56
TPSA109.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.45
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-[4-(azetidin-1-yl)-2-cyanocyclohexyl]-3-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)anilino]pyrazole-4-carboxamide
CID 78090774
1-[4-(azetidin-1-yl)-2-cyanocyclohexyl]-3-[4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]anilino]pyrazole-4-carboxamide
CID 71506866
1-(2-cyano-4-piperidin-1-ylcyclohexyl)-3-[4-(2,2,2-trifluoro-1-hydroxyethyl)anilino]pyrazole-4-carboxamide
CID 123217727
2-[4-[[1-[(1S,2S)-4-(azetidin-1-yl)-2-cyanocyclohexyl]-4-carbamoylpyrazol-3-yl]amino]phenyl]-2-methylpropanoic acid
CID 89471153
1-[(1S,2S,4R)-4-(azetidin-1-yl)-2-cyanocyclohexyl]-3-[[6-(difluoromethyl)-3-pyridinyl]amino]pyrazole-4-carboxamide
CID 89471508
1-[4-(2-azaspiro[3.3]heptan-2-yl)-2-cyanocyclohexyl]-3-[4-(trifluoromethyl)anilino]pyrazole-4-carboxamide
CID 89464325
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-[(2S,4S)-2-cyano-4-(3,3-dimethylazetidin-1-yl)cyclohexyl]-3-[4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]anilino]pyrazole-4-carboxamide
CID 144556304
1-[(1S,4R)-2-cyano-4-hydroxycyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 130284723
1-[(2S,4S)-4-amino-2-cyanocyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 90367381
1-[(1S,2S,4S)-2-cyano-4-hydroxycyclohexyl]-3-[4-(trifluoromethylsulfonyl)anilino]pyrazole-4-carboxamide
CID 89471414
1-[(1S)-2-cyano-4-methylcyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 130286232

Frequently Asked Questions

What is the IUPAC name of 1-[4-(azetidin-1-yl)-2-cyanocyclohexyl]-3-[4-(trifluoromethoxy)anilino]pyrazole-4-carboxamide?
The IUPAC name of 1-[4-(azetidin-1-yl)-2-cyanocyclohexyl]-3-[4-(trifluoromethoxy)anilino]pyrazole-4-carboxamide (CID 90355345) is 1-[4-(azetidin-1-yl)-2-cyanocyclohexyl]-3-[4-(trifluoromethoxy)anilino]pyrazole-4-carboxamide.
What is the SMILES notation for 1-[4-(azetidin-1-yl)-2-cyanocyclohexyl]-3-[4-(trifluoromethoxy)anilino]pyrazole-4-carboxamide?
The canonical SMILES for 1-[4-(azetidin-1-yl)-2-cyanocyclohexyl]-3-[4-(trifluoromethoxy)anilino]pyrazole-4-carboxamide is N#CC1CC(N2CCC2)CCC1n1cc(C(N)=O)c(Nc2ccc(OC(F)(F)F)cc2)n1.
What is the InChIKey of 1-[4-(azetidin-1-yl)-2-cyanocyclohexyl]-3-[4-(trifluoromethoxy)anilino]pyrazole-4-carboxamide?
The InChIKey is VNPBHOPXORSNAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N6O2/c22-21(23,24)32-16-5-2-14(3-6-16)27-20-17(19(26)31)12-30(28-20)18-7-4-15(10-13(18)11-25)29-8-1-9-29/h2-3,5-6,12-13,15,18H,1,4,7-10H2,(H2,26,31)(H,27,28).
What are the key properties of 1-[4-(azetidin-1-yl)-2-cyanocyclohexyl]-3-[4-(trifluoromethoxy)anilino]pyrazole-4-carboxamide?
1-[4-(azetidin-1-yl)-2-cyanocyclohexyl]-3-[4-(trifluoromethoxy)anilino]pyrazole-4-carboxamide has a molecular weight of 448.45 g/mol, XLogP of 3.56, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(azetidin-1-yl)-2-cyanocyclohexyl]-3-[4-(trifluoromethoxy)anilino]pyrazole-4-carboxamide is sourced from PubChem (CID 90355345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).