2-(1,3-dimethylpyrazol-4-yl)-N-[(1S)-1-(4-fluorophenyl)propyl]-N-methylquinoline-4-carboxamide

C25H25FN4O — CID 92626939

IUPAC2-(1,3-dimethylpyrazol-4-yl)-N-[(1S)-1-(4-fluorophenyl)propyl]-N-methylquinoline-4-carboxamide
SMILESCC[C@@H](c1ccc(F)cc1)N(C)C(=O)c1cc(-c2cn(C)nc2C)nc2ccccc12
InChIInChI=1S/C25H25FN4O/c1-5-24(17-10-12-18(26)13-11-17)30(4)25(31)20-14-23(21-15-29(3)28-16(21)2)27-22-9-7-6-8-19(20)22/h6-15,24H,5H2,1-4H3/t24-/m0/s1
InChIKeyYTUYKRLQMMUMKX-DEOSSOPVSA-N
MW416.50 g/mol
LogP5.31
Rot. Bonds5

About 2-(1,3-dimethylpyrazol-4-yl)-N-[(1S)-1-(4-fluorophenyl)propyl]-N-methylquinoline-4-carboxamide

2-(1,3-dimethylpyrazol-4-yl)-N-[(1S)-1-(4-fluorophenyl)propyl]-N-methylquinoline-4-carboxamide (PubChem CID 92626939) has the molecular formula C25H25FN4O and a molecular weight of 416.50 g/mol. Its IUPAC name is 2-(1,3-dimethylpyrazol-4-yl)-N-[(1S)-1-(4-fluorophenyl)propyl]-N-methylquinoline-4-carboxamide.

Molecular Properties

Compound Name2-(1,3-dimethylpyrazol-4-yl)-N-[(1S)-1-(4-fluorophenyl)propyl]-N-methylquinoline-4-carboxamide
PubChem CID92626939
Molecular FormulaC25H25FN4O
Molecular Weight416.50 g/mol
Exact Mass416.20
IUPAC Name2-(1,3-dimethylpyrazol-4-yl)-N-[(1S)-1-(4-fluorophenyl)propyl]-N-methylquinoline-4-carboxamide
SMILESCC[C@@H](c1ccc(F)cc1)N(C)C(=O)c1cc(-c2cn(C)nc2C)nc2ccccc12
InChIInChI=1S/C25H25FN4O/c1-5-24(17-10-12-18(26)13-11-17)30(4)25(31)20-14-23(21-15-29(3)28-16(21)2)27-22-9-7-6-8-19(20)22/h6-15,24H,5H2,1-4H3/t24-/m0/s1
InChIKeyYTUYKRLQMMUMKX-DEOSSOPVSA-N
XLogP5.31
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.50
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dimethylpyrazol-4-yl)-N-[(1S)-1-(4-fluorophenyl)propyl]-N-methylquinoline-4-carboxamide?
The IUPAC name of 2-(1,3-dimethylpyrazol-4-yl)-N-[(1S)-1-(4-fluorophenyl)propyl]-N-methylquinoline-4-carboxamide (CID 92626939) is 2-(1,3-dimethylpyrazol-4-yl)-N-[(1S)-1-(4-fluorophenyl)propyl]-N-methylquinoline-4-carboxamide.
What is the SMILES notation for 2-(1,3-dimethylpyrazol-4-yl)-N-[(1S)-1-(4-fluorophenyl)propyl]-N-methylquinoline-4-carboxamide?
The canonical SMILES for 2-(1,3-dimethylpyrazol-4-yl)-N-[(1S)-1-(4-fluorophenyl)propyl]-N-methylquinoline-4-carboxamide is CC[C@@H](c1ccc(F)cc1)N(C)C(=O)c1cc(-c2cn(C)nc2C)nc2ccccc12.
What is the InChIKey of 2-(1,3-dimethylpyrazol-4-yl)-N-[(1S)-1-(4-fluorophenyl)propyl]-N-methylquinoline-4-carboxamide?
The InChIKey is YTUYKRLQMMUMKX-DEOSSOPVSA-N. The full InChI is InChI=1S/C25H25FN4O/c1-5-24(17-10-12-18(26)13-11-17)30(4)25(31)20-14-23(21-15-29(3)28-16(21)2)27-22-9-7-6-8-19(20)22/h6-15,24H,5H2,1-4H3/t24-/m0/s1.
What are the key properties of 2-(1,3-dimethylpyrazol-4-yl)-N-[(1S)-1-(4-fluorophenyl)propyl]-N-methylquinoline-4-carboxamide?
2-(1,3-dimethylpyrazol-4-yl)-N-[(1S)-1-(4-fluorophenyl)propyl]-N-methylquinoline-4-carboxamide has a molecular weight of 416.50 g/mol, XLogP of 5.31, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dimethylpyrazol-4-yl)-N-[(1S)-1-(4-fluorophenyl)propyl]-N-methylquinoline-4-carboxamide is sourced from PubChem (CID 92626939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).