[4-[4-carbamoyl-3-(4-methylsulfonylanilino)pyrazol-1-yl]-4-(cyanomethyl)piperidin-1-yl] 2,2,2-trifluoroacetate

C20H21F3N6O5S — CID 90331741

IUPAC[4-[4-carbamoyl-3-(4-methylsulfonylanilino)pyrazol-1-yl]-4-(cyanomethyl)piperidin-1-yl] 2,2,2-trifluoroacetate
SMILESCS(=O)(=O)c1ccc(Nc2nn(C3(CC#N)CCN(OC(=O)C(F)(F)F)CC3)cc2C(N)=O)cc1
InChIInChI=1S/C20H21F3N6O5S/c1-35(32,33)14-4-2-13(3-5-14)26-17-15(16(25)30)12-29(27-17)19(6-9-24)7-10-28(11-8-19)34-18(31)20(21,22)23/h2-5,12H,6-8,10-11H2,1H3,(H2,25,30)(H,26,27)
InChIKeyCDNMOHDETANAJX-UHFFFAOYSA-N
MW514.49 g/mol
LogP1.85
Rot. Bonds7

About [4-[4-carbamoyl-3-(4-methylsulfonylanilino)pyrazol-1-yl]-4-(cyanomethyl)piperidin-1-yl] 2,2,2-trifluoroacetate

[4-[4-carbamoyl-3-(4-methylsulfonylanilino)pyrazol-1-yl]-4-(cyanomethyl)piperidin-1-yl] 2,2,2-trifluoroacetate (PubChem CID 90331741) has the molecular formula C20H21F3N6O5S and a molecular weight of 514.49 g/mol. Its IUPAC name is [4-[4-carbamoyl-3-(4-methylsulfonylanilino)pyrazol-1-yl]-4-(cyanomethyl)piperidin-1-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[4-[4-carbamoyl-3-(4-methylsulfonylanilino)pyrazol-1-yl]-4-(cyanomethyl)piperidin-1-yl] 2,2,2-trifluoroacetate
PubChem CID90331741
Molecular FormulaC20H21F3N6O5S
Molecular Weight514.49 g/mol
Exact Mass514.12
IUPAC Name[4-[4-carbamoyl-3-(4-methylsulfonylanilino)pyrazol-1-yl]-4-(cyanomethyl)piperidin-1-yl] 2,2,2-trifluoroacetate
SMILESCS(=O)(=O)c1ccc(Nc2nn(C3(CC#N)CCN(OC(=O)C(F)(F)F)CC3)cc2C(N)=O)cc1
InChIInChI=1S/C20H21F3N6O5S/c1-35(32,33)14-4-2-13(3-5-14)26-17-15(16(25)30)12-29(27-17)19(6-9-24)7-10-28(11-8-19)34-18(31)20(21,22)23/h2-5,12H,6-8,10-11H2,1H3,(H2,25,30)(H,26,27)
InChIKeyCDNMOHDETANAJX-UHFFFAOYSA-N
XLogP1.85
TPSA160.41 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.49
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

4-[4-carbamoyl-3-(4-methylsulfonylanilino)pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylic acid
CID 90331749
3-[4-carbamoyl-3-(4-methylsulfonylanilino)pyrazol-1-yl]-3-(cyanomethyl)azetidine-1-carboxylic acid
CID 123625273
tert-butyl 4-[4-carbamoyl-3-(pyridin-4-ylamino)pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate
CID 71536781
tert-butyl 4-[4-carbamoyl-3-(4-methoxycarbonylanilino)pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate
CID 71536248
tert-butyl 4-[4-carbamoyl-3-[4-(methylcarbamoyl)anilino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate
CID 71536253
1-[4-(cyanomethyl)-1-(cyclopropylmethyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 89473423
1-[1-(cyanomethyl)-4-(4-hydroxypiperidin-1-yl)cyclohexyl]-3-[4-(difluoromethylsulfonyl)anilino]pyrazole-4-carboxamide
CID 90331671
2,2,2-trifluoroethyl 4-[4-carbamoyl-3-[(6-methyl-3-pyridinyl)amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate
CID 89473393
1-[4-anilino-1-(cyanomethyl)cyclohexyl]-3-[4-(difluoromethylsulfonyl)anilino]pyrazole-4-carboxamide
CID 89462539
3-anilino-1-[4-(cyanomethyl)-1-(2-methoxyacetyl)piperidin-4-yl]pyrazole-4-carboxamide
CID 89462244
1-[4-(cyanomethyl)-1-pyridin-4-ylpiperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 71535412
1-[4-(cyanomethyl)-1-(4-methyl-3-pyridinyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 71534823

Frequently Asked Questions

What is the IUPAC name of [4-[4-carbamoyl-3-(4-methylsulfonylanilino)pyrazol-1-yl]-4-(cyanomethyl)piperidin-1-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [4-[4-carbamoyl-3-(4-methylsulfonylanilino)pyrazol-1-yl]-4-(cyanomethyl)piperidin-1-yl] 2,2,2-trifluoroacetate (CID 90331741) is [4-[4-carbamoyl-3-(4-methylsulfonylanilino)pyrazol-1-yl]-4-(cyanomethyl)piperidin-1-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [4-[4-carbamoyl-3-(4-methylsulfonylanilino)pyrazol-1-yl]-4-(cyanomethyl)piperidin-1-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [4-[4-carbamoyl-3-(4-methylsulfonylanilino)pyrazol-1-yl]-4-(cyanomethyl)piperidin-1-yl] 2,2,2-trifluoroacetate is CS(=O)(=O)c1ccc(Nc2nn(C3(CC#N)CCN(OC(=O)C(F)(F)F)CC3)cc2C(N)=O)cc1.
What is the InChIKey of [4-[4-carbamoyl-3-(4-methylsulfonylanilino)pyrazol-1-yl]-4-(cyanomethyl)piperidin-1-yl] 2,2,2-trifluoroacetate?
The InChIKey is CDNMOHDETANAJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N6O5S/c1-35(32,33)14-4-2-13(3-5-14)26-17-15(16(25)30)12-29(27-17)19(6-9-24)7-10-28(11-8-19)34-18(31)20(21,22)23/h2-5,12H,6-8,10-11H2,1H3,(H2,25,30)(H,26,27).
What are the key properties of [4-[4-carbamoyl-3-(4-methylsulfonylanilino)pyrazol-1-yl]-4-(cyanomethyl)piperidin-1-yl] 2,2,2-trifluoroacetate?
[4-[4-carbamoyl-3-(4-methylsulfonylanilino)pyrazol-1-yl]-4-(cyanomethyl)piperidin-1-yl] 2,2,2-trifluoroacetate has a molecular weight of 514.49 g/mol, XLogP of 1.85, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-carbamoyl-3-(4-methylsulfonylanilino)pyrazol-1-yl]-4-(cyanomethyl)piperidin-1-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 90331741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).