3-[1-[(4-cyanophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-6,7-difluoroquinoline-2,4-dicarboxamide

C24H18F2N6O2 — CID 118171032

IUPAC3-[1-[(4-cyanophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-6,7-difluoroquinoline-2,4-dicarboxamide
SMILESCc1nn(Cc2ccc(C#N)cc2)c(C)c1-c1c(C(N)=O)nc2cc(F)c(F)cc2c1C(N)=O
InChIInChI=1S/C24H18F2N6O2/c1-11-19(12(2)32(31-11)10-14-5-3-13(9-27)4-6-14)21-20(23(28)33)15-7-16(25)17(26)8-18(15)30-22(21)24(29)34/h3-8H,10H2,1-2H3,(H2,28,33)(H2,29,34)
InChIKeyIMRALUACWAEFDZ-UHFFFAOYSA-N
MW460.44 g/mol
LogP3.11
Rot. Bonds5

About 3-[1-[(4-cyanophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-6,7-difluoroquinoline-2,4-dicarboxamide

3-[1-[(4-cyanophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-6,7-difluoroquinoline-2,4-dicarboxamide (PubChem CID 118171032) has the molecular formula C24H18F2N6O2 and a molecular weight of 460.44 g/mol. Its IUPAC name is 3-[1-[(4-cyanophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-6,7-difluoroquinoline-2,4-dicarboxamide.

Molecular Properties

Compound Name3-[1-[(4-cyanophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-6,7-difluoroquinoline-2,4-dicarboxamide
PubChem CID118171032
Molecular FormulaC24H18F2N6O2
Molecular Weight460.44 g/mol
Exact Mass460.15
IUPAC Name3-[1-[(4-cyanophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-6,7-difluoroquinoline-2,4-dicarboxamide
SMILESCc1nn(Cc2ccc(C#N)cc2)c(C)c1-c1c(C(N)=O)nc2cc(F)c(F)cc2c1C(N)=O
InChIInChI=1S/C24H18F2N6O2/c1-11-19(12(2)32(31-11)10-14-5-3-13(9-27)4-6-14)21-20(23(28)33)15-7-16(25)17(26)8-18(15)30-22(21)24(29)34/h3-8H,10H2,1-2H3,(H2,28,33)(H2,29,34)
InChIKeyIMRALUACWAEFDZ-UHFFFAOYSA-N
XLogP3.11
TPSA140.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.44
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[(4-cyanophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-6,7-difluoroquinoline-2,4-dicarboxamide?
The IUPAC name of 3-[1-[(4-cyanophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-6,7-difluoroquinoline-2,4-dicarboxamide (CID 118171032) is 3-[1-[(4-cyanophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-6,7-difluoroquinoline-2,4-dicarboxamide.
What is the SMILES notation for 3-[1-[(4-cyanophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-6,7-difluoroquinoline-2,4-dicarboxamide?
The canonical SMILES for 3-[1-[(4-cyanophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-6,7-difluoroquinoline-2,4-dicarboxamide is Cc1nn(Cc2ccc(C#N)cc2)c(C)c1-c1c(C(N)=O)nc2cc(F)c(F)cc2c1C(N)=O.
What is the InChIKey of 3-[1-[(4-cyanophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-6,7-difluoroquinoline-2,4-dicarboxamide?
The InChIKey is IMRALUACWAEFDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F2N6O2/c1-11-19(12(2)32(31-11)10-14-5-3-13(9-27)4-6-14)21-20(23(28)33)15-7-16(25)17(26)8-18(15)30-22(21)24(29)34/h3-8H,10H2,1-2H3,(H2,28,33)(H2,29,34).
What are the key properties of 3-[1-[(4-cyanophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-6,7-difluoroquinoline-2,4-dicarboxamide?
3-[1-[(4-cyanophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-6,7-difluoroquinoline-2,4-dicarboxamide has a molecular weight of 460.44 g/mol, XLogP of 3.11, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(4-cyanophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-6,7-difluoroquinoline-2,4-dicarboxamide is sourced from PubChem (CID 118171032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).