1-cyclopropyl-6-methyl-N-[(4-methylsulfonylphenyl)methyl]-4-oxo-5-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide

C25H23F3N2O4S — CID 73296270

IUPAC1-cyclopropyl-6-methyl-N-[(4-methylsulfonylphenyl)methyl]-4-oxo-5-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
SMILESCc1c(-c2cccc(C(F)(F)F)c2)c(=O)c(C(=O)NCc2ccc(S(C)(=O)=O)cc2)cn1C1CC1
InChIInChI=1S/C25H23F3N2O4S/c1-15-22(17-4-3-5-18(12-17)25(26,27)28)23(31)21(14-30(15)19-8-9-19)24(32)29-13-16-6-10-20(11-7-16)35(2,33)34/h3-7,10-12,14,19H,8-9,13H2,1-2H3,(H,29,32)
InChIKeyFEMUDLSDTXNMQA-UHFFFAOYSA-N
MW504.53 g/mol
LogP4.51
Rot. Bonds6

About 1-cyclopropyl-6-methyl-N-[(4-methylsulfonylphenyl)methyl]-4-oxo-5-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide

1-cyclopropyl-6-methyl-N-[(4-methylsulfonylphenyl)methyl]-4-oxo-5-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide (PubChem CID 73296270) has the molecular formula C25H23F3N2O4S and a molecular weight of 504.53 g/mol. Its IUPAC name is 1-cyclopropyl-6-methyl-N-[(4-methylsulfonylphenyl)methyl]-4-oxo-5-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name1-cyclopropyl-6-methyl-N-[(4-methylsulfonylphenyl)methyl]-4-oxo-5-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
PubChem CID73296270
Molecular FormulaC25H23F3N2O4S
Molecular Weight504.53 g/mol
Exact Mass504.13
IUPAC Name1-cyclopropyl-6-methyl-N-[(4-methylsulfonylphenyl)methyl]-4-oxo-5-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
SMILESCc1c(-c2cccc(C(F)(F)F)c2)c(=O)c(C(=O)NCc2ccc(S(C)(=O)=O)cc2)cn1C1CC1
InChIInChI=1S/C25H23F3N2O4S/c1-15-22(17-4-3-5-18(12-17)25(26,27)28)23(31)21(14-30(15)19-8-9-19)24(32)29-13-16-6-10-20(11-7-16)35(2,33)34/h3-7,10-12,14,19H,8-9,13H2,1-2H3,(H,29,32)
InChIKeyFEMUDLSDTXNMQA-UHFFFAOYSA-N
XLogP4.51
TPSA85.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.53
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-6-methyl-N-[(4-methylsulfonylphenyl)methyl]-4-oxo-5-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide?
The IUPAC name of 1-cyclopropyl-6-methyl-N-[(4-methylsulfonylphenyl)methyl]-4-oxo-5-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide (CID 73296270) is 1-cyclopropyl-6-methyl-N-[(4-methylsulfonylphenyl)methyl]-4-oxo-5-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide.
What is the SMILES notation for 1-cyclopropyl-6-methyl-N-[(4-methylsulfonylphenyl)methyl]-4-oxo-5-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide?
The canonical SMILES for 1-cyclopropyl-6-methyl-N-[(4-methylsulfonylphenyl)methyl]-4-oxo-5-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide is Cc1c(-c2cccc(C(F)(F)F)c2)c(=O)c(C(=O)NCc2ccc(S(C)(=O)=O)cc2)cn1C1CC1.
What is the InChIKey of 1-cyclopropyl-6-methyl-N-[(4-methylsulfonylphenyl)methyl]-4-oxo-5-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide?
The InChIKey is FEMUDLSDTXNMQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3N2O4S/c1-15-22(17-4-3-5-18(12-17)25(26,27)28)23(31)21(14-30(15)19-8-9-19)24(32)29-13-16-6-10-20(11-7-16)35(2,33)34/h3-7,10-12,14,19H,8-9,13H2,1-2H3,(H,29,32).
What are the key properties of 1-cyclopropyl-6-methyl-N-[(4-methylsulfonylphenyl)methyl]-4-oxo-5-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide?
1-cyclopropyl-6-methyl-N-[(4-methylsulfonylphenyl)methyl]-4-oxo-5-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide has a molecular weight of 504.53 g/mol, XLogP of 4.51, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-6-methyl-N-[(4-methylsulfonylphenyl)methyl]-4-oxo-5-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 73296270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).