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

C26H23F4N5O2 — CID 118172414

About 7-fluoro-4-N-[5-methyl-1-[(4-propan-2-ylphenyl)methyl]-3-(trifluoromethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide

7-fluoro-4-N-[5-methyl-1-[(4-propan-2-ylphenyl)methyl]-3-(trifluoromethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide (PubChem CID 118172414) has the molecular formula C26H23F4N5O2 and a molecular weight of 513.50 g/mol. Its IUPAC name is 7-fluoro-4-N-[5-methyl-1-[(4-propan-2-ylphenyl)methyl]-3-(trifluoromethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide.

Molecular Properties

• Compound Name: 7-fluoro-4-N-[5-methyl-1-[(4-propan-2-ylphenyl)methyl]-3-(trifluoromethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide
• PubChem CID: 118172414
• Molecular Formula: C26H23F4N5O2
• Molecular Weight: 513.50 g/mol
• Exact Mass: 513.18
• IUPAC Name: 7-fluoro-4-N-[5-methyl-1-[(4-propan-2-ylphenyl)methyl]-3-(trifluoromethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide
• SMILES: Cc1c(NC(=O)c2cc(C(N)=O)nc3cc(F)ccc23)c(C(F)(F)F)nn1Cc1ccc(C(C)C)cc1
• InChI: InChI=1S/C26H23F4N5O2/c1-13(2)16-6-4-15(5-7-16)12-35-14(3)22(23(34-35)26(28,29)30)33-25(37)19-11-21(24(31)36)32-20-10-17(27)8-9-18(19)20/h4-11,13H,12H2,1-3H3,(H2,31,36)(H,33,37)
• InChIKey: BXTUHMFLBOXVNC-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 102.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.50
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 7-fluoro-4-N-[5-methyl-1-[(4-propan-2-ylphenyl)methyl]-3-(trifluoromethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide?

The IUPAC name of 7-fluoro-4-N-[5-methyl-1-[(4-propan-2-ylphenyl)methyl]-3-(trifluoromethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide (CID 118172414) is 7-fluoro-4-N-[5-methyl-1-[(4-propan-2-ylphenyl)methyl]-3-(trifluoromethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide.

What is the SMILES notation for 7-fluoro-4-N-[5-methyl-1-[(4-propan-2-ylphenyl)methyl]-3-(trifluoromethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide?

The canonical SMILES for 7-fluoro-4-N-[5-methyl-1-[(4-propan-2-ylphenyl)methyl]-3-(trifluoromethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide is Cc1c(NC(=O)c2cc(C(N)=O)nc3cc(F)ccc23)c(C(F)(F)F)nn1Cc1ccc(C(C)C)cc1.

What is the InChIKey of 7-fluoro-4-N-[5-methyl-1-[(4-propan-2-ylphenyl)methyl]-3-(trifluoromethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide?

The InChIKey is BXTUHMFLBOXVNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F4N5O2/c1-13(2)16-6-4-15(5-7-16)12-35-14(3)22(23(34-35)26(28,29)30)33-25(37)19-11-21(24(31)36)32-20-10-17(27)8-9-18(19)20/h4-11,13H,12H2,1-3H3,(H2,31,36)(H,33,37).

What are the key properties of 7-fluoro-4-N-[5-methyl-1-[(4-propan-2-ylphenyl)methyl]-3-(trifluoromethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide?

7-fluoro-4-N-[5-methyl-1-[(4-propan-2-ylphenyl)methyl]-3-(trifluoromethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide has a molecular weight of 513.50 g/mol, XLogP of 5.42, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-fluoro-4-N-[5-methyl-1-[(4-propan-2-ylphenyl)methyl]-3-(trifluoromethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide is sourced from PubChem (CID 118172414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).