N-[(1R,3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-5-cyano-1-methylpyrazole-4-carboxamide

C22H20ClF3N6O — CID 170435194

IUPACN-[(1R,3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-5-cyano-1-methylpyrazole-4-carboxamide
SMILESCn1ncc(C(=O)N[C@@H]2CCC[C@H](Nc3cc(C(F)(F)F)nc4ccc(Cl)cc34)C2)c1C#N
InChIInChI=1S/C22H20ClF3N6O/c1-32-19(10-27)16(11-28-32)21(33)30-14-4-2-3-13(8-14)29-18-9-20(22(24,25)26)31-17-6-5-12(23)7-15(17)18/h5-7,9,11,13-14H,2-4,8H2,1H3,(H,29,31)(H,30,33)/t13-,14+/m0/s1
InChIKeyOTRPGXPWCKLBKO-UONOGXRCSA-N
MW476.89 g/mol
LogP4.67
Rot. Bonds4

About N-[(1R,3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-5-cyano-1-methylpyrazole-4-carboxamide

N-[(1R,3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-5-cyano-1-methylpyrazole-4-carboxamide (PubChem CID 170435194) has the molecular formula C22H20ClF3N6O and a molecular weight of 476.89 g/mol. Its IUPAC name is N-[(1R,3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-5-cyano-1-methylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[(1R,3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-5-cyano-1-methylpyrazole-4-carboxamide
PubChem CID170435194
Molecular FormulaC22H20ClF3N6O
Molecular Weight476.89 g/mol
Exact Mass476.13
IUPAC NameN-[(1R,3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-5-cyano-1-methylpyrazole-4-carboxamide
SMILESCn1ncc(C(=O)N[C@@H]2CCC[C@H](Nc3cc(C(F)(F)F)nc4ccc(Cl)cc34)C2)c1C#N
InChIInChI=1S/C22H20ClF3N6O/c1-32-19(10-27)16(11-28-32)21(33)30-14-4-2-3-13(8-14)29-18-9-20(22(24,25)26)31-17-6-5-12(23)7-15(17)18/h5-7,9,11,13-14H,2-4,8H2,1H3,(H,29,31)(H,30,33)/t13-,14+/m0/s1
InChIKeyOTRPGXPWCKLBKO-UONOGXRCSA-N
XLogP4.67
TPSA95.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.89
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(1R,3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-1-(2-fluoroethyl)-2-methylpyrrole-3-carboxamide
CID 163228921
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-cyano-1H-pyrazol-2-ium-4-carboxamide
CID 170941455
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]-4-(dimethylamino)benzamide
CID 169084101
N-[(1R,3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-3-(dimethylamino)benzamide
CID 163229236
1-(4-chlorophenyl)-5-methyl-N-[(1R,3S)-3-[[2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]pyrazole-4-carboxamide
CID 163229845
N-[(1R,3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-6-(2-fluoroethylamino)pyridine-3-carboxamide
CID 163229653
(2R,3R)-N-[(1R,3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-3-(hydroxymethyl)-2-methylpyrrolidine-1-carboxamide
CID 163229166
N-[(1R,3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-2-imino-2-phenylacetamide
CID 163228924
N-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-3-methyl-1,2-oxazole-4-carboxamide
CID 163267125
3-chloro-N-[[(3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]methyl]-1-methylpyrazole-4-carboxamide
CID 169217940

Frequently Asked Questions

What is the IUPAC name of N-[(1R,3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-5-cyano-1-methylpyrazole-4-carboxamide?
The IUPAC name of N-[(1R,3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-5-cyano-1-methylpyrazole-4-carboxamide (CID 170435194) is N-[(1R,3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-5-cyano-1-methylpyrazole-4-carboxamide.
What is the SMILES notation for N-[(1R,3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-5-cyano-1-methylpyrazole-4-carboxamide?
The canonical SMILES for N-[(1R,3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-5-cyano-1-methylpyrazole-4-carboxamide is Cn1ncc(C(=O)N[C@@H]2CCC[C@H](Nc3cc(C(F)(F)F)nc4ccc(Cl)cc34)C2)c1C#N.
What is the InChIKey of N-[(1R,3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-5-cyano-1-methylpyrazole-4-carboxamide?
The InChIKey is OTRPGXPWCKLBKO-UONOGXRCSA-N. The full InChI is InChI=1S/C22H20ClF3N6O/c1-32-19(10-27)16(11-28-32)21(33)30-14-4-2-3-13(8-14)29-18-9-20(22(24,25)26)31-17-6-5-12(23)7-15(17)18/h5-7,9,11,13-14H,2-4,8H2,1H3,(H,29,31)(H,30,33)/t13-,14+/m0/s1.
What are the key properties of N-[(1R,3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-5-cyano-1-methylpyrazole-4-carboxamide?
N-[(1R,3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-5-cyano-1-methylpyrazole-4-carboxamide has a molecular weight of 476.89 g/mol, XLogP of 4.67, 4 rotatable bonds, 2 hydrogen bond donors, and 6 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]-5-cyano-1-methylpyrazole-4-carboxamide is sourced from PubChem (CID 170435194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).