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

C24H19F4N5O2 — CID 118172142

IUPAC7-fluoro-4-N-[5-methyl-1-[(3-methylphenyl)methyl]-3-(trifluoromethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide
SMILESCc1cccc(Cn2nc(C(F)(F)F)c(NC(=O)c3cc(C(N)=O)nc4cc(F)ccc34)c2C)c1
InChIInChI=1S/C24H19F4N5O2/c1-12-4-3-5-14(8-12)11-33-13(2)20(21(32-33)24(26,27)28)31-23(35)17-10-19(22(29)34)30-18-9-15(25)6-7-16(17)18/h3-10H,11H2,1-2H3,(H2,29,34)(H,31,35)
InChIKeyPMJSQDNDKVLTDZ-UHFFFAOYSA-N
MW485.44 g/mol
LogP4.61
Rot. Bonds5

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

7-fluoro-4-N-[5-methyl-1-[(3-methylphenyl)methyl]-3-(trifluoromethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide (PubChem CID 118172142) has the molecular formula C24H19F4N5O2 and a molecular weight of 485.44 g/mol. Its IUPAC name is 7-fluoro-4-N-[5-methyl-1-[(3-methylphenyl)methyl]-3-(trifluoromethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide.

Molecular Properties

Compound Name7-fluoro-4-N-[5-methyl-1-[(3-methylphenyl)methyl]-3-(trifluoromethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide
PubChem CID118172142
Molecular FormulaC24H19F4N5O2
Molecular Weight485.44 g/mol
Exact Mass485.15
IUPAC Name7-fluoro-4-N-[5-methyl-1-[(3-methylphenyl)methyl]-3-(trifluoromethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide
SMILESCc1cccc(Cn2nc(C(F)(F)F)c(NC(=O)c3cc(C(N)=O)nc4cc(F)ccc34)c2C)c1
InChIInChI=1S/C24H19F4N5O2/c1-12-4-3-5-14(8-12)11-33-13(2)20(21(32-33)24(26,27)28)31-23(35)17-10-19(22(29)34)30-18-9-15(25)6-7-16(17)18/h3-10H,11H2,1-2H3,(H2,29,34)(H,31,35)
InChIKeyPMJSQDNDKVLTDZ-UHFFFAOYSA-N
XLogP4.61
TPSA102.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.44
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-fluoro-4-N-[5-methyl-1-[(3-methylphenyl)methyl]-3-(trifluoromethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide?
The IUPAC name of 7-fluoro-4-N-[5-methyl-1-[(3-methylphenyl)methyl]-3-(trifluoromethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide (CID 118172142) is 7-fluoro-4-N-[5-methyl-1-[(3-methylphenyl)methyl]-3-(trifluoromethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide.
What is the SMILES notation for 7-fluoro-4-N-[5-methyl-1-[(3-methylphenyl)methyl]-3-(trifluoromethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide?
The canonical SMILES for 7-fluoro-4-N-[5-methyl-1-[(3-methylphenyl)methyl]-3-(trifluoromethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide is Cc1cccc(Cn2nc(C(F)(F)F)c(NC(=O)c3cc(C(N)=O)nc4cc(F)ccc34)c2C)c1.
What is the InChIKey of 7-fluoro-4-N-[5-methyl-1-[(3-methylphenyl)methyl]-3-(trifluoromethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide?
The InChIKey is PMJSQDNDKVLTDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F4N5O2/c1-12-4-3-5-14(8-12)11-33-13(2)20(21(32-33)24(26,27)28)31-23(35)17-10-19(22(29)34)30-18-9-15(25)6-7-16(17)18/h3-10H,11H2,1-2H3,(H2,29,34)(H,31,35).
What are the key properties of 7-fluoro-4-N-[5-methyl-1-[(3-methylphenyl)methyl]-3-(trifluoromethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide?
7-fluoro-4-N-[5-methyl-1-[(3-methylphenyl)methyl]-3-(trifluoromethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide has a molecular weight of 485.44 g/mol, XLogP of 4.61, 5 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-[(3-methylphenyl)methyl]-3-(trifluoromethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide is sourced from PubChem (CID 118172142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).