5-fluoro-4-N-[5-methyl-1-[(3-methylsulfonylphenyl)methyl]-3-(trifluoromethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide

C24H19F4N5O4S — CID 118172118

About 5-fluoro-4-N-[5-methyl-1-[(3-methylsulfonylphenyl)methyl]-3-(trifluoromethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide

5-fluoro-4-N-[5-methyl-1-[(3-methylsulfonylphenyl)methyl]-3-(trifluoromethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide (PubChem CID 118172118) has the molecular formula C24H19F4N5O4S and a molecular weight of 549.51 g/mol. Its IUPAC name is 5-fluoro-4-N-[5-methyl-1-[(3-methylsulfonylphenyl)methyl]-3-(trifluoromethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide.

Molecular Properties

• Compound Name: 5-fluoro-4-N-[5-methyl-1-[(3-methylsulfonylphenyl)methyl]-3-(trifluoromethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide
• PubChem CID: 118172118
• Molecular Formula: C24H19F4N5O4S
• Molecular Weight: 549.51 g/mol
• Exact Mass: 549.11
• IUPAC Name: 5-fluoro-4-N-[5-methyl-1-[(3-methylsulfonylphenyl)methyl]-3-(trifluoromethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide
• SMILES: Cc1c(NC(=O)c2cc(C(N)=O)nc3cccc(F)c23)c(C(F)(F)F)nn1Cc1cccc(S(C)(=O)=O)c1
• InChI: InChI=1S/C24H19F4N5O4S/c1-12-20(31-23(35)15-10-18(22(29)34)30-17-8-4-7-16(25)19(15)17)21(24(26,27)28)32-33(12)11-13-5-3-6-14(9-13)38(2,36)37/h3-10H,11H2,1-2H3,(H2,29,34)(H,31,35)
• InChIKey: XCTFAGSQVWYFJF-UHFFFAOYSA-N
• XLogP: 3.70
• TPSA: 137.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.51
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-4-N-[5-methyl-1-[(3-methylsulfonylphenyl)methyl]-3-(trifluoromethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide?

The IUPAC name of 5-fluoro-4-N-[5-methyl-1-[(3-methylsulfonylphenyl)methyl]-3-(trifluoromethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide (CID 118172118) is 5-fluoro-4-N-[5-methyl-1-[(3-methylsulfonylphenyl)methyl]-3-(trifluoromethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide.

What is the SMILES notation for 5-fluoro-4-N-[5-methyl-1-[(3-methylsulfonylphenyl)methyl]-3-(trifluoromethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide?

The canonical SMILES for 5-fluoro-4-N-[5-methyl-1-[(3-methylsulfonylphenyl)methyl]-3-(trifluoromethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide is Cc1c(NC(=O)c2cc(C(N)=O)nc3cccc(F)c23)c(C(F)(F)F)nn1Cc1cccc(S(C)(=O)=O)c1.

What is the InChIKey of 5-fluoro-4-N-[5-methyl-1-[(3-methylsulfonylphenyl)methyl]-3-(trifluoromethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide?

The InChIKey is XCTFAGSQVWYFJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F4N5O4S/c1-12-20(31-23(35)15-10-18(22(29)34)30-17-8-4-7-16(25)19(15)17)21(24(26,27)28)32-33(12)11-13-5-3-6-14(9-13)38(2,36)37/h3-10H,11H2,1-2H3,(H2,29,34)(H,31,35).

What are the key properties of 5-fluoro-4-N-[5-methyl-1-[(3-methylsulfonylphenyl)methyl]-3-(trifluoromethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide?

5-fluoro-4-N-[5-methyl-1-[(3-methylsulfonylphenyl)methyl]-3-(trifluoromethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide has a molecular weight of 549.51 g/mol, XLogP of 3.70, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-fluoro-4-N-[5-methyl-1-[(3-methylsulfonylphenyl)methyl]-3-(trifluoromethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide is sourced from PubChem (CID 118172118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).