1-[(2S,4S)-4-amino-2-cyanocyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide

C17H19FN6O — CID 90367381

IUPAC1-[(2S,4S)-4-amino-2-cyanocyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
SMILESN#C[C@H]1C[C@@H](N)CCC1n1cc(C(N)=O)c(Nc2ccc(F)cc2)n1
InChIInChI=1S/C17H19FN6O/c18-11-1-4-13(5-2-11)22-17-14(16(21)25)9-24(23-17)15-6-3-12(20)7-10(15)8-19/h1-2,4-5,9-10,12,15H,3,6-7,20H2,(H2,21,25)(H,22,23)/t10-,12+,15?/m1/s1
InChIKeyCVGYTGPFEWIONX-QEQOOXKLSA-N
MW342.38 g/mol
LogP2.06
Rot. Bonds4

About 1-[(2S,4S)-4-amino-2-cyanocyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide

1-[(2S,4S)-4-amino-2-cyanocyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide (PubChem CID 90367381) has the molecular formula C17H19FN6O and a molecular weight of 342.38 g/mol. Its IUPAC name is 1-[(2S,4S)-4-amino-2-cyanocyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[(2S,4S)-4-amino-2-cyanocyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
PubChem CID90367381
Molecular FormulaC17H19FN6O
Molecular Weight342.38 g/mol
Exact Mass342.16
IUPAC Name1-[(2S,4S)-4-amino-2-cyanocyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
SMILESN#C[C@H]1C[C@@H](N)CCC1n1cc(C(N)=O)c(Nc2ccc(F)cc2)n1
InChIInChI=1S/C17H19FN6O/c18-11-1-4-13(5-2-11)22-17-14(16(21)25)9-24(23-17)15-6-3-12(20)7-10(15)8-19/h1-2,4-5,9-10,12,15H,3,6-7,20H2,(H2,21,25)(H,22,23)/t10-,12+,15?/m1/s1
InChIKeyCVGYTGPFEWIONX-QEQOOXKLSA-N
XLogP2.06
TPSA122.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.38
LogP ≤ 52.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(1S,4R)-2-cyano-4-hydroxycyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 130284723
1-[(1S)-2-cyano-4-methylcyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 130286232
1-[(1S,2S,4S)-2-cyano-4-(methylamino)cyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 89471480
cis-methyl (1S,3S)-4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyanocyclohexane-1-carboxylate
CID 90367168
1-[(3S,4S)-3-cyanopiperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 90343443
[4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyanocyclohexyl]-ethylcarbamic acid
CID 130273329
1-[(3S)-4-cyanothiolan-3-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 90350624
[(1S,4S)-4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyanocyclohexyl] N-phenylcarbamate
CID 130286010
3-(4-chloroanilino)-1-[(1S,2S,4S)-2-cyano-4-(methylamino)cyclohexyl]pyrazole-4-carboxamide
CID 89471121
1-[(3R,4S)-3-cyano-1-[(3-methoxycyclobutyl)methyl]piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 90343530
1-[(3R)-3-cyano-1-[(3-methoxycyclobutyl)methyl]piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 129199253
1-[(1S,2S,4S)-2-cyano-4-hydroxycyclohexyl]-3-[4-(trifluoromethylsulfonyl)anilino]pyrazole-4-carboxamide
CID 89471414

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4S)-4-amino-2-cyanocyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide?
The IUPAC name of 1-[(2S,4S)-4-amino-2-cyanocyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide (CID 90367381) is 1-[(2S,4S)-4-amino-2-cyanocyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide.
What is the SMILES notation for 1-[(2S,4S)-4-amino-2-cyanocyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide?
The canonical SMILES for 1-[(2S,4S)-4-amino-2-cyanocyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide is N#C[C@H]1C[C@@H](N)CCC1n1cc(C(N)=O)c(Nc2ccc(F)cc2)n1.
What is the InChIKey of 1-[(2S,4S)-4-amino-2-cyanocyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide?
The InChIKey is CVGYTGPFEWIONX-QEQOOXKLSA-N. The full InChI is InChI=1S/C17H19FN6O/c18-11-1-4-13(5-2-11)22-17-14(16(21)25)9-24(23-17)15-6-3-12(20)7-10(15)8-19/h1-2,4-5,9-10,12,15H,3,6-7,20H2,(H2,21,25)(H,22,23)/t10-,12+,15?/m1/s1.
What are the key properties of 1-[(2S,4S)-4-amino-2-cyanocyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide?
1-[(2S,4S)-4-amino-2-cyanocyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide has a molecular weight of 342.38 g/mol, XLogP of 2.06, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,4S)-4-amino-2-cyanocyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide is sourced from PubChem (CID 90367381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).