3-(4-chloro-3-fluoroanilino)-1-[(1S,2S,4R)-2-cyano-4-(dimethylamino)cyclohexyl]pyrazole-4-carboxamide

C19H22ClFN6O — CID 89471123

IUPAC3-(4-chloro-3-fluoroanilino)-1-[(1S,2S,4R)-2-cyano-4-(dimethylamino)cyclohexyl]pyrazole-4-carboxamide
SMILESCN(C)[C@@H]1CC[C@H](n2cc(C(N)=O)c(Nc3ccc(Cl)c(F)c3)n2)[C@@H](C#N)C1
InChIInChI=1S/C19H22ClFN6O/c1-26(2)13-4-6-17(11(7-13)9-22)27-10-14(18(23)28)19(25-27)24-12-3-5-15(20)16(21)8-12/h3,5,8,10-11,13,17H,4,6-7H2,1-2H3,(H2,23,28)(H,24,25)/t11-,13-,17+/m1/s1
InChIKeyXSJPOBANRMKKTC-NDGTYSDOSA-N
MW404.88 g/mol
LogP3.31
Rot. Bonds5

About 3-(4-chloro-3-fluoroanilino)-1-[(1S,2S,4R)-2-cyano-4-(dimethylamino)cyclohexyl]pyrazole-4-carboxamide

3-(4-chloro-3-fluoroanilino)-1-[(1S,2S,4R)-2-cyano-4-(dimethylamino)cyclohexyl]pyrazole-4-carboxamide (PubChem CID 89471123) has the molecular formula C19H22ClFN6O and a molecular weight of 404.88 g/mol. Its IUPAC name is 3-(4-chloro-3-fluoroanilino)-1-[(1S,2S,4R)-2-cyano-4-(dimethylamino)cyclohexyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name3-(4-chloro-3-fluoroanilino)-1-[(1S,2S,4R)-2-cyano-4-(dimethylamino)cyclohexyl]pyrazole-4-carboxamide
PubChem CID89471123
Molecular FormulaC19H22ClFN6O
Molecular Weight404.88 g/mol
Exact Mass404.15
IUPAC Name3-(4-chloro-3-fluoroanilino)-1-[(1S,2S,4R)-2-cyano-4-(dimethylamino)cyclohexyl]pyrazole-4-carboxamide
SMILESCN(C)[C@@H]1CC[C@H](n2cc(C(N)=O)c(Nc3ccc(Cl)c(F)c3)n2)[C@@H](C#N)C1
InChIInChI=1S/C19H22ClFN6O/c1-26(2)13-4-6-17(11(7-13)9-22)27-10-14(18(23)28)19(25-27)24-12-3-5-15(20)16(21)8-12/h3,5,8,10-11,13,17H,4,6-7H2,1-2H3,(H2,23,28)(H,24,25)/t11-,13-,17+/m1/s1
InChIKeyXSJPOBANRMKKTC-NDGTYSDOSA-N
XLogP3.31
TPSA99.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.88
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-(4-chloro-3-fluoroanilino)-1-[(1S,2S,4R)-2-cyano-4-(dimethylamino)cyclohexyl]pyrazole-4-carboxamide with MolForge

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Related Compounds

3-(4-chloro-3-fluoroanilino)-1-[(1S,2S,4S)-2-cyano-4-(dimethylamino)cyclohexyl]pyrazole-4-carboxamide
CID 89471120
3-(4-chloro-3-fluoroanilino)-1-[2-cyano-4-(methylamino)cyclohexyl]pyrazole-4-carboxamide
CID 71536117
1-[(1S,2S,4R)-2-cyano-4-(dimethylamino)cyclohexyl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide
CID 90367291
3-(4-chloro-3-fluoroanilino)-1-[(1S,2S,4S)-2-cyano-4-[[(1S)-1-cyclopropylethyl]amino]cyclohexyl]pyrazole-4-carboxamide
CID 89471148
1-[(2S,4S)-2-cyano-4-(dimethylamino)cyclohexyl]-3-[4-(trifluoromethylsulfonyl)anilino]pyrazole-4-carboxamide
CID 90367239
3-(4-chloroanilino)-1-[2-cyano-4-[methyl-(3-methyloxetan-3-yl)amino]cyclohexyl]pyrazole-4-carboxamide
CID 89464473
3-(4-chloro-3-fluoroanilino)-1-[(1S,2S)-2-methylcyclohexyl]pyrazole-4-carboxamide
CID 130284773
1-[(1R,2R,4S)-2-cyano-4-(dimethylamino)cyclohexyl]-3-[[6-(difluoromethoxy)-3-pyridinyl]amino]pyrazole-4-carboxamide
CID 90367258
[4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyanocyclohexyl]-ethylcarbamic acid
CID 130273329
3-(4-chloroanilino)-1-[(1S,2S,4S)-2-cyano-4-(methylamino)cyclohexyl]pyrazole-4-carboxamide
CID 89471121
1-[(1S)-2-cyano-4-methylcyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 130286232
1-[(1R,2R,4S)-2-cyano-4-[methyl(oxetan-3-yl)amino]cyclohexyl]-3-[4-(trifluoromethyl)anilino]pyrazole-4-carboxamide
CID 89470940

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-3-fluoroanilino)-1-[(1S,2S,4R)-2-cyano-4-(dimethylamino)cyclohexyl]pyrazole-4-carboxamide?
The IUPAC name of 3-(4-chloro-3-fluoroanilino)-1-[(1S,2S,4R)-2-cyano-4-(dimethylamino)cyclohexyl]pyrazole-4-carboxamide (CID 89471123) is 3-(4-chloro-3-fluoroanilino)-1-[(1S,2S,4R)-2-cyano-4-(dimethylamino)cyclohexyl]pyrazole-4-carboxamide.
What is the SMILES notation for 3-(4-chloro-3-fluoroanilino)-1-[(1S,2S,4R)-2-cyano-4-(dimethylamino)cyclohexyl]pyrazole-4-carboxamide?
The canonical SMILES for 3-(4-chloro-3-fluoroanilino)-1-[(1S,2S,4R)-2-cyano-4-(dimethylamino)cyclohexyl]pyrazole-4-carboxamide is CN(C)[C@@H]1CC[C@H](n2cc(C(N)=O)c(Nc3ccc(Cl)c(F)c3)n2)[C@@H](C#N)C1.
What is the InChIKey of 3-(4-chloro-3-fluoroanilino)-1-[(1S,2S,4R)-2-cyano-4-(dimethylamino)cyclohexyl]pyrazole-4-carboxamide?
The InChIKey is XSJPOBANRMKKTC-NDGTYSDOSA-N. The full InChI is InChI=1S/C19H22ClFN6O/c1-26(2)13-4-6-17(11(7-13)9-22)27-10-14(18(23)28)19(25-27)24-12-3-5-15(20)16(21)8-12/h3,5,8,10-11,13,17H,4,6-7H2,1-2H3,(H2,23,28)(H,24,25)/t11-,13-,17+/m1/s1.
What are the key properties of 3-(4-chloro-3-fluoroanilino)-1-[(1S,2S,4R)-2-cyano-4-(dimethylamino)cyclohexyl]pyrazole-4-carboxamide?
3-(4-chloro-3-fluoroanilino)-1-[(1S,2S,4R)-2-cyano-4-(dimethylamino)cyclohexyl]pyrazole-4-carboxamide has a molecular weight of 404.88 g/mol, XLogP of 3.31, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-3-fluoroanilino)-1-[(1S,2S,4R)-2-cyano-4-(dimethylamino)cyclohexyl]pyrazole-4-carboxamide is sourced from PubChem (CID 89471123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).