4-methylbenzenesulfonic acid;6-methyl-5-(2-methylpyrazol-3-yl)-N-[(5-methylsulfonyl-2-pyridinyl)methyl]-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide

C32H30F3N5O7S2 — CID 46861622

IUPAC4-methylbenzenesulfonic acid;6-methyl-5-(2-methylpyrazol-3-yl)-N-[(5-methylsulfonyl-2-pyridinyl)methyl]-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
SMILESCc1c(-c2ccnn2C)cc(C(=O)NCc2ccc(S(C)(=O)=O)cn2)c(=O)n1-c1cccc(C(F)(F)F)c1.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C25H22F3N5O4S.C7H8O3S/c1-15-20(22-9-10-31-32(22)2)12-21(23(34)30-13-17-7-8-19(14-29-17)38(3,36)37)24(35)33(15)18-6-4-5-16(11-18)25(26,27)28;1-6-2-4-7(5-3-6)11(8,9)10/h4-12,14H,13H2,1-3H3,(H,30,34);2-5H,1H3,(H,8,9,10)
InChIKeyYLZZBCWZQPXIHL-UHFFFAOYSA-N
MW717.75 g/mol
LogP4.54
Rot. Bonds7

About 4-methylbenzenesulfonic acid;6-methyl-5-(2-methylpyrazol-3-yl)-N-[(5-methylsulfonyl-2-pyridinyl)methyl]-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide

4-methylbenzenesulfonic acid;6-methyl-5-(2-methylpyrazol-3-yl)-N-[(5-methylsulfonyl-2-pyridinyl)methyl]-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide (PubChem CID 46861622) has the molecular formula C32H30F3N5O7S2 and a molecular weight of 717.75 g/mol. Its IUPAC name is 4-methylbenzenesulfonic acid;6-methyl-5-(2-methylpyrazol-3-yl)-N-[(5-methylsulfonyl-2-pyridinyl)methyl]-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name4-methylbenzenesulfonic acid;6-methyl-5-(2-methylpyrazol-3-yl)-N-[(5-methylsulfonyl-2-pyridinyl)methyl]-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
PubChem CID46861622
Molecular FormulaC32H30F3N5O7S2
Molecular Weight717.75 g/mol
Exact Mass717.15
IUPAC Name4-methylbenzenesulfonic acid;6-methyl-5-(2-methylpyrazol-3-yl)-N-[(5-methylsulfonyl-2-pyridinyl)methyl]-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
SMILESCc1c(-c2ccnn2C)cc(C(=O)NCc2ccc(S(C)(=O)=O)cn2)c(=O)n1-c1cccc(C(F)(F)F)c1.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C25H22F3N5O4S.C7H8O3S/c1-15-20(22-9-10-31-32(22)2)12-21(23(34)30-13-17-7-8-19(14-29-17)38(3,36)37)24(35)33(15)18-6-4-5-16(11-18)25(26,27)28;1-6-2-4-7(5-3-6)11(8,9)10/h4-12,14H,13H2,1-3H3,(H,30,34);2-5H,1H3,(H,8,9,10)
InChIKeyYLZZBCWZQPXIHL-UHFFFAOYSA-N
XLogP4.54
TPSA170.32 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500717.75
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methylbenzenesulfonic acid;6-methyl-5-(2-methylpyrazol-3-yl)-N-[(5-methylsulfonyl-2-pyridinyl)methyl]-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide?
The IUPAC name of 4-methylbenzenesulfonic acid;6-methyl-5-(2-methylpyrazol-3-yl)-N-[(5-methylsulfonyl-2-pyridinyl)methyl]-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide (CID 46861622) is 4-methylbenzenesulfonic acid;6-methyl-5-(2-methylpyrazol-3-yl)-N-[(5-methylsulfonyl-2-pyridinyl)methyl]-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide.
What is the SMILES notation for 4-methylbenzenesulfonic acid;6-methyl-5-(2-methylpyrazol-3-yl)-N-[(5-methylsulfonyl-2-pyridinyl)methyl]-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide?
The canonical SMILES for 4-methylbenzenesulfonic acid;6-methyl-5-(2-methylpyrazol-3-yl)-N-[(5-methylsulfonyl-2-pyridinyl)methyl]-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide is Cc1c(-c2ccnn2C)cc(C(=O)NCc2ccc(S(C)(=O)=O)cn2)c(=O)n1-c1cccc(C(F)(F)F)c1.Cc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 4-methylbenzenesulfonic acid;6-methyl-5-(2-methylpyrazol-3-yl)-N-[(5-methylsulfonyl-2-pyridinyl)methyl]-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide?
The InChIKey is YLZZBCWZQPXIHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3N5O4S.C7H8O3S/c1-15-20(22-9-10-31-32(22)2)12-21(23(34)30-13-17-7-8-19(14-29-17)38(3,36)37)24(35)33(15)18-6-4-5-16(11-18)25(26,27)28;1-6-2-4-7(5-3-6)11(8,9)10/h4-12,14H,13H2,1-3H3,(H,30,34);2-5H,1H3,(H,8,9,10).
What are the key properties of 4-methylbenzenesulfonic acid;6-methyl-5-(2-methylpyrazol-3-yl)-N-[(5-methylsulfonyl-2-pyridinyl)methyl]-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide?
4-methylbenzenesulfonic acid;6-methyl-5-(2-methylpyrazol-3-yl)-N-[(5-methylsulfonyl-2-pyridinyl)methyl]-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide has a molecular weight of 717.75 g/mol, XLogP of 4.54, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylbenzenesulfonic acid;6-methyl-5-(2-methylpyrazol-3-yl)-N-[(5-methylsulfonyl-2-pyridinyl)methyl]-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 46861622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).