N-[(1R,3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-2-cyano-1H-pyrazol-2-ium-4-carboxamide

C21H19ClF3N6O+ — CID 170941455

IUPACN-[(1R,3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-2-cyano-1H-pyrazol-2-ium-4-carboxamide
SMILESN#C[n+]1cc(C(=O)N[C@@H]2CCC[C@H](Nc3cc(C(F)(F)F)nc4ccc(Cl)cc34)C2)c[nH]1
InChIInChI=1S/C21H18ClF3N6O/c22-13-4-5-17-16(6-13)18(8-19(30-17)21(23,24)25)28-14-2-1-3-15(7-14)29-20(32)12-9-27-31(10-12)11-26/h4-6,8-10,14-15H,1-3,7H2,(H2,28,29,30,32)/p+1/t14-,15+/m0/s1
InChIKeyCALZAAXYRGKQFO-LSDHHAIUSA-O
MW463.87 g/mol
LogP4.00
Rot. Bonds4

About N-[(1R,3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-2-cyano-1H-pyrazol-2-ium-4-carboxamide

N-[(1R,3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-2-cyano-1H-pyrazol-2-ium-4-carboxamide (PubChem CID 170941455) has the molecular formula C21H19ClF3N6O+ and a molecular weight of 463.87 g/mol. Its IUPAC name is N-[(1R,3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-2-cyano-1H-pyrazol-2-ium-4-carboxamide.

Molecular Properties

Compound NameN-[(1R,3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-2-cyano-1H-pyrazol-2-ium-4-carboxamide
PubChem CID170941455
Molecular FormulaC21H19ClF3N6O+
Molecular Weight463.87 g/mol
Exact Mass463.13
IUPAC NameN-[(1R,3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-2-cyano-1H-pyrazol-2-ium-4-carboxamide
SMILESN#C[n+]1cc(C(=O)N[C@@H]2CCC[C@H](Nc3cc(C(F)(F)F)nc4ccc(Cl)cc34)C2)c[nH]1
InChIInChI=1S/C21H18ClF3N6O/c22-13-4-5-17-16(6-13)18(8-19(30-17)21(23,24)25)28-14-2-1-3-15(7-14)29-20(32)12-9-27-31(10-12)11-26/h4-6,8-10,14-15H,1-3,7H2,(H2,28,29,30,32)/p+1/t14-,15+/m0/s1
InChIKeyCALZAAXYRGKQFO-LSDHHAIUSA-O
XLogP4.00
TPSA97.48 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.87
LogP ≤ 54.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze N-[(1R,3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-2-cyano-1H-pyrazol-2-ium-4-carboxamide with MolForge

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Related Compounds

N-[(1R,3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-4-(dimethylamino)benzamide
CID 169084101
N-[(1R,3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-3-(dimethylamino)benzamide
CID 163229236
N-[(1R,3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-5-cyano-1-methylpyrazole-4-carboxamide
CID 170435194
N-[(1R,3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-6-(2-fluoroethylamino)pyridine-3-carboxamide
CID 163229653
N-[(1R,3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-1-(difluoromethyl)-3-methylpyrazole-4-carboxamide
CID 170435229
N-[(1R,3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-2-imino-2-phenylacetamide
CID 163228924
N-[(1R,3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-2-(2-fluoroethyl)pyrazole-3-carboxamide
CID 163229580
N-[(1R,3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-1-(2-fluoroethyl)-2-methylpyrrole-3-carboxamide
CID 163228921
N-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-5-methyl-4-oxidopyrazin-4-ium-2-carboxamide
CID 164787039
(2R,3R)-N-[(1R,3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-3-(hydroxymethyl)-2-methylpyrrolidine-1-carboxamide
CID 163229166
N-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-3-pyrazol-1-ylbenzamide
CID 163267123
3-chloro-N-[(1R,3S)-3-[[6-fluoro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-1-(1-methylsulfonylethyl)pyrazole-4-carboxamide
CID 176910766

Frequently Asked Questions

What is the IUPAC name of N-[(1R,3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-2-cyano-1H-pyrazol-2-ium-4-carboxamide?
The IUPAC name of N-[(1R,3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-2-cyano-1H-pyrazol-2-ium-4-carboxamide (CID 170941455) is N-[(1R,3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-2-cyano-1H-pyrazol-2-ium-4-carboxamide.
What is the SMILES notation for N-[(1R,3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-2-cyano-1H-pyrazol-2-ium-4-carboxamide?
The canonical SMILES for N-[(1R,3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-2-cyano-1H-pyrazol-2-ium-4-carboxamide is N#C[n+]1cc(C(=O)N[C@@H]2CCC[C@H](Nc3cc(C(F)(F)F)nc4ccc(Cl)cc34)C2)c[nH]1.
What is the InChIKey of N-[(1R,3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-2-cyano-1H-pyrazol-2-ium-4-carboxamide?
The InChIKey is CALZAAXYRGKQFO-LSDHHAIUSA-O. The full InChI is InChI=1S/C21H18ClF3N6O/c22-13-4-5-17-16(6-13)18(8-19(30-17)21(23,24)25)28-14-2-1-3-15(7-14)29-20(32)12-9-27-31(10-12)11-26/h4-6,8-10,14-15H,1-3,7H2,(H2,28,29,30,32)/p+1/t14-,15+/m0/s1.
What are the key properties of N-[(1R,3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-2-cyano-1H-pyrazol-2-ium-4-carboxamide?
N-[(1R,3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-2-cyano-1H-pyrazol-2-ium-4-carboxamide has a molecular weight of 463.87 g/mol, XLogP of 4.00, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-2-cyano-1H-pyrazol-2-ium-4-carboxamide is sourced from PubChem (CID 170941455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).