methyl 4-[4-carbamoyl-3-[4-(trifluoromethylsulfonyl)anilino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate

C20H21F3N6O5S — CID 86729404

IUPACmethyl 4-[4-carbamoyl-3-[4-(trifluoromethylsulfonyl)anilino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate
SMILESCOC(=O)N1CCC(CC#N)(n2cc(C(N)=O)c(Nc3ccc(S(=O)(=O)C(F)(F)F)cc3)n2)CC1
InChIInChI=1S/C20H21F3N6O5S/c1-34-18(31)28-10-7-19(6-9-24,8-11-28)29-12-15(16(25)30)17(27-29)26-13-2-4-14(5-3-13)35(32,33)20(21,22)23/h2-5,12H,6-8,10-11H2,1H3,(H2,25,30)(H,26,27)
InChIKeyTWWBQXUQEFVZIQ-UHFFFAOYSA-N
MW514.49 g/mol
LogP2.49
Rot. Bonds6

About methyl 4-[4-carbamoyl-3-[4-(trifluoromethylsulfonyl)anilino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate

methyl 4-[4-carbamoyl-3-[4-(trifluoromethylsulfonyl)anilino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate (PubChem CID 86729404) has the molecular formula C20H21F3N6O5S and a molecular weight of 514.49 g/mol. Its IUPAC name is methyl 4-[4-carbamoyl-3-[4-(trifluoromethylsulfonyl)anilino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[4-carbamoyl-3-[4-(trifluoromethylsulfonyl)anilino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate
PubChem CID86729404
Molecular FormulaC20H21F3N6O5S
Molecular Weight514.49 g/mol
Exact Mass514.12
IUPAC Namemethyl 4-[4-carbamoyl-3-[4-(trifluoromethylsulfonyl)anilino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate
SMILESCOC(=O)N1CCC(CC#N)(n2cc(C(N)=O)c(Nc3ccc(S(=O)(=O)C(F)(F)F)cc3)n2)CC1
InChIInChI=1S/C20H21F3N6O5S/c1-34-18(31)28-10-7-19(6-9-24,8-11-28)29-12-15(16(25)30)17(27-29)26-13-2-4-14(5-3-13)35(32,33)20(21,22)23/h2-5,12H,6-8,10-11H2,1H3,(H2,25,30)(H,26,27)
InChIKeyTWWBQXUQEFVZIQ-UHFFFAOYSA-N
XLogP2.49
TPSA160.41 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.49
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-carbamoyl-3-[4-(trifluoromethylsulfonyl)anilino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate?
The IUPAC name of methyl 4-[4-carbamoyl-3-[4-(trifluoromethylsulfonyl)anilino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate (CID 86729404) is methyl 4-[4-carbamoyl-3-[4-(trifluoromethylsulfonyl)anilino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate.
What is the SMILES notation for methyl 4-[4-carbamoyl-3-[4-(trifluoromethylsulfonyl)anilino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate?
The canonical SMILES for methyl 4-[4-carbamoyl-3-[4-(trifluoromethylsulfonyl)anilino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate is COC(=O)N1CCC(CC#N)(n2cc(C(N)=O)c(Nc3ccc(S(=O)(=O)C(F)(F)F)cc3)n2)CC1.
What is the InChIKey of methyl 4-[4-carbamoyl-3-[4-(trifluoromethylsulfonyl)anilino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate?
The InChIKey is TWWBQXUQEFVZIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N6O5S/c1-34-18(31)28-10-7-19(6-9-24,8-11-28)29-12-15(16(25)30)17(27-29)26-13-2-4-14(5-3-13)35(32,33)20(21,22)23/h2-5,12H,6-8,10-11H2,1H3,(H2,25,30)(H,26,27).
What are the key properties of methyl 4-[4-carbamoyl-3-[4-(trifluoromethylsulfonyl)anilino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate?
methyl 4-[4-carbamoyl-3-[4-(trifluoromethylsulfonyl)anilino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate has a molecular weight of 514.49 g/mol, XLogP of 2.49, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-carbamoyl-3-[4-(trifluoromethylsulfonyl)anilino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate is sourced from PubChem (CID 86729404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).