1-[(1S,2R,4R)-2-(cyanomethyl)-4-piperidin-1-ylcyclohexyl]-3-(4-methylsulfonylanilino)pyrazole-4-carboxamide

C24H32N6O3S — CID 130284898

IUPAC1-[(1S,2R,4R)-2-(cyanomethyl)-4-piperidin-1-ylcyclohexyl]-3-(4-methylsulfonylanilino)pyrazole-4-carboxamide
SMILESCS(=O)(=O)c1ccc(Nc2nn([C@H]3CC[C@@H](N4CCCCC4)C[C@@H]3CC#N)cc2C(N)=O)cc1
InChIInChI=1S/C24H32N6O3S/c1-34(32,33)20-8-5-18(6-9-20)27-24-21(23(26)31)16-30(28-24)22-10-7-19(15-17(22)11-12-25)29-13-3-2-4-14-29/h5-6,8-9,16-17,19,22H,2-4,7,10-11,13-15H2,1H3,(H2,26,31)(H,27,28)/t17-,19+,22-/m0/s1
InChIKeyBTVFSUFRGPXXDS-KPLVRAHFSA-N
MW484.63 g/mol
LogP3.24
Rot. Bonds7

About 1-[(1S,2R,4R)-2-(cyanomethyl)-4-piperidin-1-ylcyclohexyl]-3-(4-methylsulfonylanilino)pyrazole-4-carboxamide

1-[(1S,2R,4R)-2-(cyanomethyl)-4-piperidin-1-ylcyclohexyl]-3-(4-methylsulfonylanilino)pyrazole-4-carboxamide (PubChem CID 130284898) has the molecular formula C24H32N6O3S and a molecular weight of 484.63 g/mol. Its IUPAC name is 1-[(1S,2R,4R)-2-(cyanomethyl)-4-piperidin-1-ylcyclohexyl]-3-(4-methylsulfonylanilino)pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[(1S,2R,4R)-2-(cyanomethyl)-4-piperidin-1-ylcyclohexyl]-3-(4-methylsulfonylanilino)pyrazole-4-carboxamide
PubChem CID130284898
Molecular FormulaC24H32N6O3S
Molecular Weight484.63 g/mol
Exact Mass484.23
IUPAC Name1-[(1S,2R,4R)-2-(cyanomethyl)-4-piperidin-1-ylcyclohexyl]-3-(4-methylsulfonylanilino)pyrazole-4-carboxamide
SMILESCS(=O)(=O)c1ccc(Nc2nn([C@H]3CC[C@@H](N4CCCCC4)C[C@@H]3CC#N)cc2C(N)=O)cc1
InChIInChI=1S/C24H32N6O3S/c1-34(32,33)20-8-5-18(6-9-20)27-24-21(23(26)31)16-30(28-24)22-10-7-19(15-17(22)11-12-25)29-13-3-2-4-14-29/h5-6,8-9,16-17,19,22H,2-4,7,10-11,13-15H2,1H3,(H2,26,31)(H,27,28)/t17-,19+,22-/m0/s1
InChIKeyBTVFSUFRGPXXDS-KPLVRAHFSA-N
XLogP3.24
TPSA134.11 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.63
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

1-(2-cyano-4-hydroxycyclohexyl)-3-(4-methylsulfonylanilino)pyrazole-4-carboxamide
CID 90355487
1-(2-cyano-4-piperidin-1-ylcyclohexyl)-3-[4-(2,2,2-trifluoro-1-hydroxyethyl)anilino]pyrazole-4-carboxamide
CID 123217727
1-[(1S,2R,4R)-4-(azetidin-1-yl)-2-[(methylideneamino)methyl]cyclohexyl]-3-[4-(2,2,2-trifluoroethyl)anilino]pyrazole-4-carboxamide
CID 130286467
2-[4-[[1-[(1S,2S)-4-(azetidin-1-yl)-2-cyanocyclohexyl]-4-carbamoylpyrazol-3-yl]amino]phenyl]-2-methylpropanoic acid
CID 89471153
1-[4-(azetidin-1-yl)-2-methylcyclohexyl]-3-(4-formylanilino)pyrazole-4-carboxamide
CID 123555588
1-[4-(azetidin-1-yl)-2-cyanocyclohexyl]-3-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)anilino]pyrazole-4-carboxamide
CID 78090774
1-[4-(azetidin-1-yl)-2-cyanocyclohexyl]-3-[4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]anilino]pyrazole-4-carboxamide
CID 71506866
1-[4-(azetidin-1-yl)-2-cyanocyclohexyl]-3-[4-(trifluoromethoxy)anilino]pyrazole-4-carboxamide
CID 90355345
1-[(1S,2S,4R)-4-(azetidin-1-yl)-2-cyanocyclohexyl]-3-[[6-(difluoromethyl)-3-pyridinyl]amino]pyrazole-4-carboxamide
CID 89471508
1-[(1S,2S)-2-cyanocyclohexyl]-3-[4-(2-methylpropylsulfonyl)anilino]pyrazole-4-carboxamide
CID 152989344
1-[(1S,2R,4S)-2-(aminomethyl)-4-(3-methylazetidin-1-yl)cyclohexyl]-3-[4-(trifluoromethyl)anilino]pyrazole-4-carboxamide
CID 130285943
1-[(1S,2S)-2-cyanocyclohexyl]-3-[4-(3-pyrrolidin-1-ylpropylsulfonyl)anilino]pyrazole-4-carboxamide
CID 147522846

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2R,4R)-2-(cyanomethyl)-4-piperidin-1-ylcyclohexyl]-3-(4-methylsulfonylanilino)pyrazole-4-carboxamide?
The IUPAC name of 1-[(1S,2R,4R)-2-(cyanomethyl)-4-piperidin-1-ylcyclohexyl]-3-(4-methylsulfonylanilino)pyrazole-4-carboxamide (CID 130284898) is 1-[(1S,2R,4R)-2-(cyanomethyl)-4-piperidin-1-ylcyclohexyl]-3-(4-methylsulfonylanilino)pyrazole-4-carboxamide.
What is the SMILES notation for 1-[(1S,2R,4R)-2-(cyanomethyl)-4-piperidin-1-ylcyclohexyl]-3-(4-methylsulfonylanilino)pyrazole-4-carboxamide?
The canonical SMILES for 1-[(1S,2R,4R)-2-(cyanomethyl)-4-piperidin-1-ylcyclohexyl]-3-(4-methylsulfonylanilino)pyrazole-4-carboxamide is CS(=O)(=O)c1ccc(Nc2nn([C@H]3CC[C@@H](N4CCCCC4)C[C@@H]3CC#N)cc2C(N)=O)cc1.
What is the InChIKey of 1-[(1S,2R,4R)-2-(cyanomethyl)-4-piperidin-1-ylcyclohexyl]-3-(4-methylsulfonylanilino)pyrazole-4-carboxamide?
The InChIKey is BTVFSUFRGPXXDS-KPLVRAHFSA-N. The full InChI is InChI=1S/C24H32N6O3S/c1-34(32,33)20-8-5-18(6-9-20)27-24-21(23(26)31)16-30(28-24)22-10-7-19(15-17(22)11-12-25)29-13-3-2-4-14-29/h5-6,8-9,16-17,19,22H,2-4,7,10-11,13-15H2,1H3,(H2,26,31)(H,27,28)/t17-,19+,22-/m0/s1.
What are the key properties of 1-[(1S,2R,4R)-2-(cyanomethyl)-4-piperidin-1-ylcyclohexyl]-3-(4-methylsulfonylanilino)pyrazole-4-carboxamide?
1-[(1S,2R,4R)-2-(cyanomethyl)-4-piperidin-1-ylcyclohexyl]-3-(4-methylsulfonylanilino)pyrazole-4-carboxamide has a molecular weight of 484.63 g/mol, XLogP of 3.24, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2R,4R)-2-(cyanomethyl)-4-piperidin-1-ylcyclohexyl]-3-(4-methylsulfonylanilino)pyrazole-4-carboxamide is sourced from PubChem (CID 130284898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).