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

C22H25F3N6O6S — CID 89473424

IUPAC2-methoxyethyl 4-[4-carbamoyl-3-[4-(trifluoromethylsulfonyl)anilino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate
SMILESCOCCOC(=O)N1CCC(CC#N)(n2cc(C(N)=O)c(Nc3ccc(S(=O)(=O)C(F)(F)F)cc3)n2)CC1
InChIInChI=1S/C22H25F3N6O6S/c1-36-12-13-37-20(33)30-10-7-21(6-9-26,8-11-30)31-14-17(18(27)32)19(29-31)28-15-2-4-16(5-3-15)38(34,35)22(23,24)25/h2-5,14H,6-8,10-13H2,1H3,(H2,27,32)(H,28,29)
InChIKeyUVJUVCAFHYSZFF-UHFFFAOYSA-N
MW558.54 g/mol
LogP2.51
Rot. Bonds9

About 2-methoxyethyl 4-[4-carbamoyl-3-[4-(trifluoromethylsulfonyl)anilino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate

2-methoxyethyl 4-[4-carbamoyl-3-[4-(trifluoromethylsulfonyl)anilino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate (PubChem CID 89473424) has the molecular formula C22H25F3N6O6S and a molecular weight of 558.54 g/mol. Its IUPAC name is 2-methoxyethyl 4-[4-carbamoyl-3-[4-(trifluoromethylsulfonyl)anilino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate.

Molecular Properties

Compound Name2-methoxyethyl 4-[4-carbamoyl-3-[4-(trifluoromethylsulfonyl)anilino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate
PubChem CID89473424
Molecular FormulaC22H25F3N6O6S
Molecular Weight558.54 g/mol
Exact Mass558.15
IUPAC Name2-methoxyethyl 4-[4-carbamoyl-3-[4-(trifluoromethylsulfonyl)anilino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate
SMILESCOCCOC(=O)N1CCC(CC#N)(n2cc(C(N)=O)c(Nc3ccc(S(=O)(=O)C(F)(F)F)cc3)n2)CC1
InChIInChI=1S/C22H25F3N6O6S/c1-36-12-13-37-20(33)30-10-7-21(6-9-26,8-11-30)31-14-17(18(27)32)19(29-31)28-15-2-4-16(5-3-15)38(34,35)22(23,24)25/h2-5,14H,6-8,10-13H2,1H3,(H2,27,32)(H,28,29)
InChIKeyUVJUVCAFHYSZFF-UHFFFAOYSA-N
XLogP2.51
TPSA169.64 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.54
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

tert-Butyl 4-(4-carbamoyl-3-{[4-(methylsulfonyl)phenyl]amino}-1H-pyrazol-1-yl)-4-(cyanomethyl)piperidine-1-carboxylate
CID 71534822
tert-Butyl 4-[4-carbamoyl-3-(phenylamino)-1H-pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate
CID 71536247
Tert-butyl 4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate
CID 71536250
Tert-butyl 3-[4-carbamoyl-3-(4-methylsulfonylanilino)pyrazol-1-yl]-3-(cyanomethyl)azetidine-1-carboxylate
CID 71536505
Tert-butyl 3-[4-carbamoyl-3-(4-methylsulfonylanilino)pyrazol-1-yl]-3-(cyanomethyl)pyrrolidine-1-carboxylate
CID 71536783
Methyl 4-(4-carbamoyl-3-(4-(trifluoromethylsulfonyl)phenylamino)-1H-pyrazol-1-yl)-4-(cyanomethyl)piperidine-1-carboxylate
CID 86729404
2-Hydroxy-1-methylethyl 4-{4-carbamoyl-3-[(4-fluorophenyl)amino]-1H-pyrazol-1-yl}-4-(cyanomethyl)piperidine-1-carboxylate
CID 86729411
2,2-Difluoroethyl 4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate
CID 89462093
Oxolan-3-yl 4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate
CID 89462151
3-Anilino-1-[4-(cyanomethyl)-1-ethylsulfonylpiperidin-4-yl]pyrazole-4-carboxamide
CID 89462217
1-[1-(Cyanomethyl)-4-(4,4-difluoropiperidin-1-yl)cyclohexyl]-3-[4-(difluoromethylsulfonyl)anilino]pyrazole-4-carboxamide
CID 89462235
3-Anilino-1-[1-(benzenesulfonyl)-4-(cyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide
CID 89462239

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 4-[4-carbamoyl-3-[4-(trifluoromethylsulfonyl)anilino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate?
The IUPAC name of 2-methoxyethyl 4-[4-carbamoyl-3-[4-(trifluoromethylsulfonyl)anilino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate (CID 89473424) is 2-methoxyethyl 4-[4-carbamoyl-3-[4-(trifluoromethylsulfonyl)anilino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate.
What is the SMILES notation for 2-methoxyethyl 4-[4-carbamoyl-3-[4-(trifluoromethylsulfonyl)anilino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate?
The canonical SMILES for 2-methoxyethyl 4-[4-carbamoyl-3-[4-(trifluoromethylsulfonyl)anilino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate is COCCOC(=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 2-methoxyethyl 4-[4-carbamoyl-3-[4-(trifluoromethylsulfonyl)anilino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate?
The InChIKey is UVJUVCAFHYSZFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3N6O6S/c1-36-12-13-37-20(33)30-10-7-21(6-9-26,8-11-30)31-14-17(18(27)32)19(29-31)28-15-2-4-16(5-3-15)38(34,35)22(23,24)25/h2-5,14H,6-8,10-13H2,1H3,(H2,27,32)(H,28,29).
What are the key properties of 2-methoxyethyl 4-[4-carbamoyl-3-[4-(trifluoromethylsulfonyl)anilino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate?
2-methoxyethyl 4-[4-carbamoyl-3-[4-(trifluoromethylsulfonyl)anilino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate has a molecular weight of 558.54 g/mol, XLogP of 2.51, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl 4-[4-carbamoyl-3-[4-(trifluoromethylsulfonyl)anilino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate is sourced from PubChem (CID 89473424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).