1-[(1S,2S,4R)-2-cyano-4-(dimethylamino)cyclohexyl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide

C18H22FN7O — CID 90367291

IUPAC1-[(1S,2S,4R)-2-cyano-4-(dimethylamino)cyclohexyl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide
SMILESCN(C)[C@@H]1CC[C@H](n2cc(C(N)=O)c(Nc3ccnc(F)c3)n2)[C@@H](C#N)C1
InChIInChI=1S/C18H22FN7O/c1-25(2)13-3-4-15(11(7-13)9-20)26-10-14(17(21)27)18(24-26)23-12-5-6-22-16(19)8-12/h5-6,8,10-11,13,15H,3-4,7H2,1-2H3,(H2,21,27)(H,22,23,24)/t11-,13-,15+/m1/s1
InChIKeyDKVUTGLTXOUOQO-KYOSRNDESA-N
MW371.42 g/mol
LogP2.05
Rot. Bonds5

About 1-[(1S,2S,4R)-2-cyano-4-(dimethylamino)cyclohexyl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide

1-[(1S,2S,4R)-2-cyano-4-(dimethylamino)cyclohexyl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide (PubChem CID 90367291) has the molecular formula C18H22FN7O and a molecular weight of 371.42 g/mol. Its IUPAC name is 1-[(1S,2S,4R)-2-cyano-4-(dimethylamino)cyclohexyl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[(1S,2S,4R)-2-cyano-4-(dimethylamino)cyclohexyl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide
PubChem CID90367291
Molecular FormulaC18H22FN7O
Molecular Weight371.42 g/mol
Exact Mass371.19
IUPAC Name1-[(1S,2S,4R)-2-cyano-4-(dimethylamino)cyclohexyl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide
SMILESCN(C)[C@@H]1CC[C@H](n2cc(C(N)=O)c(Nc3ccnc(F)c3)n2)[C@@H](C#N)C1
InChIInChI=1S/C18H22FN7O/c1-25(2)13-3-4-15(11(7-13)9-20)26-10-14(17(21)27)18(24-26)23-12-5-6-22-16(19)8-12/h5-6,8,10-11,13,15H,3-4,7H2,1-2H3,(H2,21,27)(H,22,23,24)/t11-,13-,15+/m1/s1
InChIKeyDKVUTGLTXOUOQO-KYOSRNDESA-N
XLogP2.05
TPSA112.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.42
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 1-[(1S,2S,4R)-2-cyano-4-(dimethylamino)cyclohexyl]-3-[(2-fluoro-4-pyridinyl)amino]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-[(1S,2S,4R)-2-cyano-4-(dimethylamino)cyclohexyl]pyrazole-4-carboxamide
CID 89471123
1-[(4S)-4-cyanothiolan-3-yl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide
CID 90348942
1-[(3R,4R)-3-cyanooxan-4-yl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide
CID 90343582
1-[(2S,4S)-2-cyano-4-(dimethylamino)cyclohexyl]-3-[4-(trifluoromethylsulfonyl)anilino]pyrazole-4-carboxamide
CID 90367239
1-[(3R,4R)-4-cyano-1,1-dihydroxythiolan-3-yl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide
CID 90343770
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
1-[(2R,3S)-4-cyano-2-methyloxan-3-yl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide
CID 90350610
1-[(1S)-2-cyanocyclohexyl]-3-[[2-(trifluoromethyl)-4-pyridinyl]amino]pyrazole-4-carboxamide
CID 130285533
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 1-[(1S,2S,4R)-2-cyano-4-(dimethylamino)cyclohexyl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide?
The IUPAC name of 1-[(1S,2S,4R)-2-cyano-4-(dimethylamino)cyclohexyl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide (CID 90367291) is 1-[(1S,2S,4R)-2-cyano-4-(dimethylamino)cyclohexyl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide.
What is the SMILES notation for 1-[(1S,2S,4R)-2-cyano-4-(dimethylamino)cyclohexyl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide?
The canonical SMILES for 1-[(1S,2S,4R)-2-cyano-4-(dimethylamino)cyclohexyl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide is CN(C)[C@@H]1CC[C@H](n2cc(C(N)=O)c(Nc3ccnc(F)c3)n2)[C@@H](C#N)C1.
What is the InChIKey of 1-[(1S,2S,4R)-2-cyano-4-(dimethylamino)cyclohexyl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide?
The InChIKey is DKVUTGLTXOUOQO-KYOSRNDESA-N. The full InChI is InChI=1S/C18H22FN7O/c1-25(2)13-3-4-15(11(7-13)9-20)26-10-14(17(21)27)18(24-26)23-12-5-6-22-16(19)8-12/h5-6,8,10-11,13,15H,3-4,7H2,1-2H3,(H2,21,27)(H,22,23,24)/t11-,13-,15+/m1/s1.
What are the key properties of 1-[(1S,2S,4R)-2-cyano-4-(dimethylamino)cyclohexyl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide?
1-[(1S,2S,4R)-2-cyano-4-(dimethylamino)cyclohexyl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide has a molecular weight of 371.42 g/mol, XLogP of 2.05, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2S,4R)-2-cyano-4-(dimethylamino)cyclohexyl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide is sourced from PubChem (CID 90367291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).