4-N-[1-[(3-carbamoylphenyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-5-fluoroquinoline-2,4-dicarboxamide

C24H18F4N6O3 — CID 140770534

About 4-N-[1-[(3-carbamoylphenyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-5-fluoroquinoline-2,4-dicarboxamide

4-N-[1-[(3-carbamoylphenyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-5-fluoroquinoline-2,4-dicarboxamide (PubChem CID 140770534) has the molecular formula C24H18F4N6O3 and a molecular weight of 514.44 g/mol. Its IUPAC name is 4-N-[1-[(3-carbamoylphenyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-5-fluoroquinoline-2,4-dicarboxamide.

Molecular Properties

• Compound Name: 4-N-[1-[(3-carbamoylphenyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-5-fluoroquinoline-2,4-dicarboxamide
• PubChem CID: 140770534
• Molecular Formula: C24H18F4N6O3
• Molecular Weight: 514.44 g/mol
• Exact Mass: 514.14
• IUPAC Name: 4-N-[1-[(3-carbamoylphenyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-5-fluoroquinoline-2,4-dicarboxamide
• SMILES: Cc1c(NC(=O)c2cc(C(N)=O)nc3cccc(F)c23)c(C(F)(F)F)nn1Cc1cccc(C(N)=O)c1
• InChI: InChI=1S/C24H18F4N6O3/c1-11-19(20(24(26,27)28)33-34(11)10-12-4-2-5-13(8-12)21(29)35)32-23(37)14-9-17(22(30)36)31-16-7-3-6-15(25)18(14)16/h2-9H,10H2,1H3,(H2,29,35)(H2,30,36)(H,32,37)
• InChIKey: LJUJYYCERXQPFP-UHFFFAOYSA-N
• XLogP: 3.40
• TPSA: 145.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.44
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 4-N-[1-[(3-carbamoylphenyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-5-fluoroquinoline-2,4-dicarboxamide (CID 140770534) is 4-N-[1-[(3-carbamoylphenyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-5-fluoroquinoline-2,4-dicarboxamide.

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

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

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

The InChIKey is LJUJYYCERXQPFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F4N6O3/c1-11-19(20(24(26,27)28)33-34(11)10-12-4-2-5-13(8-12)21(29)35)32-23(37)14-9-17(22(30)36)31-16-7-3-6-15(25)18(14)16/h2-9H,10H2,1H3,(H2,29,35)(H2,30,36)(H,32,37).

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

4-N-[1-[(3-carbamoylphenyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-5-fluoroquinoline-2,4-dicarboxamide has a molecular weight of 514.44 g/mol, XLogP of 3.40, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-[1-[(3-carbamoylphenyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-5-fluoroquinoline-2,4-dicarboxamide is sourced from PubChem (CID 140770534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).