2-cyclopropyl-N-[1-[(3,4-difluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-6-fluoroquinoline-4-carboxamide

C25H21F3N4O — CID 118171179

IUPAC2-cyclopropyl-N-[1-[(3,4-difluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-6-fluoroquinoline-4-carboxamide
SMILESCc1nn(Cc2ccc(F)c(F)c2)c(C)c1NC(=O)c1cc(C2CC2)nc2ccc(F)cc12
InChIInChI=1S/C25H21F3N4O/c1-13-24(14(2)32(31-13)12-15-3-7-20(27)21(28)9-15)30-25(33)19-11-23(16-4-5-16)29-22-8-6-17(26)10-18(19)22/h3,6-11,16H,4-5,12H2,1-2H3,(H,30,33)
InChIKeyZLPCTRMABIRZBM-UHFFFAOYSA-N
MW450.46 g/mol
LogP5.64
Rot. Bonds5

About 2-cyclopropyl-N-[1-[(3,4-difluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-6-fluoroquinoline-4-carboxamide

2-cyclopropyl-N-[1-[(3,4-difluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-6-fluoroquinoline-4-carboxamide (PubChem CID 118171179) has the molecular formula C25H21F3N4O and a molecular weight of 450.46 g/mol. Its IUPAC name is 2-cyclopropyl-N-[1-[(3,4-difluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-6-fluoroquinoline-4-carboxamide.

Molecular Properties

Compound Name2-cyclopropyl-N-[1-[(3,4-difluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-6-fluoroquinoline-4-carboxamide
PubChem CID118171179
Molecular FormulaC25H21F3N4O
Molecular Weight450.46 g/mol
Exact Mass450.17
IUPAC Name2-cyclopropyl-N-[1-[(3,4-difluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-6-fluoroquinoline-4-carboxamide
SMILESCc1nn(Cc2ccc(F)c(F)c2)c(C)c1NC(=O)c1cc(C2CC2)nc2ccc(F)cc12
InChIInChI=1S/C25H21F3N4O/c1-13-24(14(2)32(31-13)12-15-3-7-20(27)21(28)9-15)30-25(33)19-11-23(16-4-5-16)29-22-8-6-17(26)10-18(19)22/h3,6-11,16H,4-5,12H2,1-2H3,(H,30,33)
InChIKeyZLPCTRMABIRZBM-UHFFFAOYSA-N
XLogP5.64
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.46
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-N-[1-[(3,4-difluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-6-fluoroquinoline-4-carboxamide?
The IUPAC name of 2-cyclopropyl-N-[1-[(3,4-difluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-6-fluoroquinoline-4-carboxamide (CID 118171179) is 2-cyclopropyl-N-[1-[(3,4-difluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-6-fluoroquinoline-4-carboxamide.
What is the SMILES notation for 2-cyclopropyl-N-[1-[(3,4-difluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-6-fluoroquinoline-4-carboxamide?
The canonical SMILES for 2-cyclopropyl-N-[1-[(3,4-difluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-6-fluoroquinoline-4-carboxamide is Cc1nn(Cc2ccc(F)c(F)c2)c(C)c1NC(=O)c1cc(C2CC2)nc2ccc(F)cc12.
What is the InChIKey of 2-cyclopropyl-N-[1-[(3,4-difluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-6-fluoroquinoline-4-carboxamide?
The InChIKey is ZLPCTRMABIRZBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F3N4O/c1-13-24(14(2)32(31-13)12-15-3-7-20(27)21(28)9-15)30-25(33)19-11-23(16-4-5-16)29-22-8-6-17(26)10-18(19)22/h3,6-11,16H,4-5,12H2,1-2H3,(H,30,33).
What are the key properties of 2-cyclopropyl-N-[1-[(3,4-difluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-6-fluoroquinoline-4-carboxamide?
2-cyclopropyl-N-[1-[(3,4-difluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-6-fluoroquinoline-4-carboxamide has a molecular weight of 450.46 g/mol, XLogP of 5.64, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-N-[1-[(3,4-difluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-6-fluoroquinoline-4-carboxamide is sourced from PubChem (CID 118171179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).