3-[1-[(4-cyanophenyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-6-methylsulfonylquinoline-2,4-dicarboxamide

C25H19F3N6O4S — CID 118171640

IUPAC3-[1-[(4-cyanophenyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-6-methylsulfonylquinoline-2,4-dicarboxamide
SMILESCc1c(-c2c(C(N)=O)nc3ccc(S(C)(=O)=O)cc3c2C(N)=O)c(C(F)(F)F)nn1Cc1ccc(C#N)cc1
InChIInChI=1S/C25H19F3N6O4S/c1-12-18(22(25(26,27)28)33-34(12)11-14-5-3-13(10-29)4-6-14)20-19(23(30)35)16-9-15(39(2,37)38)7-8-17(16)32-21(20)24(31)36/h3-9H,11H2,1-2H3,(H2,30,35)(H2,31,36)
InChIKeyLYFUXMVTAQOCPL-UHFFFAOYSA-N
MW556.53 g/mol
LogP2.95
Rot. Bonds6

About 3-[1-[(4-cyanophenyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-6-methylsulfonylquinoline-2,4-dicarboxamide

3-[1-[(4-cyanophenyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-6-methylsulfonylquinoline-2,4-dicarboxamide (PubChem CID 118171640) has the molecular formula C25H19F3N6O4S and a molecular weight of 556.53 g/mol. Its IUPAC name is 3-[1-[(4-cyanophenyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-6-methylsulfonylquinoline-2,4-dicarboxamide.

Molecular Properties

Compound Name3-[1-[(4-cyanophenyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-6-methylsulfonylquinoline-2,4-dicarboxamide
PubChem CID118171640
Molecular FormulaC25H19F3N6O4S
Molecular Weight556.53 g/mol
Exact Mass556.11
IUPAC Name3-[1-[(4-cyanophenyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-6-methylsulfonylquinoline-2,4-dicarboxamide
SMILESCc1c(-c2c(C(N)=O)nc3ccc(S(C)(=O)=O)cc3c2C(N)=O)c(C(F)(F)F)nn1Cc1ccc(C#N)cc1
InChIInChI=1S/C25H19F3N6O4S/c1-12-18(22(25(26,27)28)33-34(12)11-14-5-3-13(10-29)4-6-14)20-19(23(30)35)16-9-15(39(2,37)38)7-8-17(16)32-21(20)24(31)36/h3-9H,11H2,1-2H3,(H2,30,35)(H2,31,36)
InChIKeyLYFUXMVTAQOCPL-UHFFFAOYSA-N
XLogP2.95
TPSA174.82 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.53
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[(4-cyanophenyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-6-methylsulfonylquinoline-2,4-dicarboxamide?
The IUPAC name of 3-[1-[(4-cyanophenyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-6-methylsulfonylquinoline-2,4-dicarboxamide (CID 118171640) is 3-[1-[(4-cyanophenyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-6-methylsulfonylquinoline-2,4-dicarboxamide.
What is the SMILES notation for 3-[1-[(4-cyanophenyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-6-methylsulfonylquinoline-2,4-dicarboxamide?
The canonical SMILES for 3-[1-[(4-cyanophenyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-6-methylsulfonylquinoline-2,4-dicarboxamide is Cc1c(-c2c(C(N)=O)nc3ccc(S(C)(=O)=O)cc3c2C(N)=O)c(C(F)(F)F)nn1Cc1ccc(C#N)cc1.
What is the InChIKey of 3-[1-[(4-cyanophenyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-6-methylsulfonylquinoline-2,4-dicarboxamide?
The InChIKey is LYFUXMVTAQOCPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F3N6O4S/c1-12-18(22(25(26,27)28)33-34(12)11-14-5-3-13(10-29)4-6-14)20-19(23(30)35)16-9-15(39(2,37)38)7-8-17(16)32-21(20)24(31)36/h3-9H,11H2,1-2H3,(H2,30,35)(H2,31,36).
What are the key properties of 3-[1-[(4-cyanophenyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-6-methylsulfonylquinoline-2,4-dicarboxamide?
3-[1-[(4-cyanophenyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-6-methylsulfonylquinoline-2,4-dicarboxamide has a molecular weight of 556.53 g/mol, XLogP of 2.95, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(4-cyanophenyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-6-methylsulfonylquinoline-2,4-dicarboxamide is sourced from PubChem (CID 118171640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).