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

C24H19FN6O2 — CID 118171509

IUPAC3-[1-[(2-cyanophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-fluoroquinoline-2,4-dicarboxamide
SMILESCc1nn(Cc2ccccc2C#N)c(C)c1-c1c(C(N)=O)nc2cccc(F)c2c1C(N)=O
InChIInChI=1S/C24H19FN6O2/c1-12-18(13(2)31(30-12)11-15-7-4-3-6-14(15)10-26)20-21(23(27)32)19-16(25)8-5-9-17(19)29-22(20)24(28)33/h3-9H,11H2,1-2H3,(H2,27,32)(H2,28,33)
InChIKeyMARXNDCAWSZXJN-UHFFFAOYSA-N
MW442.45 g/mol
LogP2.97
Rot. Bonds5

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

3-[1-[(2-cyanophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-fluoroquinoline-2,4-dicarboxamide (PubChem CID 118171509) has the molecular formula C24H19FN6O2 and a molecular weight of 442.45 g/mol. Its IUPAC name is 3-[1-[(2-cyanophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-fluoroquinoline-2,4-dicarboxamide.

Molecular Properties

Compound Name3-[1-[(2-cyanophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-fluoroquinoline-2,4-dicarboxamide
PubChem CID118171509
Molecular FormulaC24H19FN6O2
Molecular Weight442.45 g/mol
Exact Mass442.16
IUPAC Name3-[1-[(2-cyanophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-fluoroquinoline-2,4-dicarboxamide
SMILESCc1nn(Cc2ccccc2C#N)c(C)c1-c1c(C(N)=O)nc2cccc(F)c2c1C(N)=O
InChIInChI=1S/C24H19FN6O2/c1-12-18(13(2)31(30-12)11-15-7-4-3-6-14(15)10-26)20-21(23(27)32)19-16(25)8-5-9-17(19)29-22(20)24(28)33/h3-9H,11H2,1-2H3,(H2,27,32)(H2,28,33)
InChIKeyMARXNDCAWSZXJN-UHFFFAOYSA-N
XLogP2.97
TPSA140.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.45
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[(2-cyanophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-fluoroquinoline-2,4-dicarboxamide?
The IUPAC name of 3-[1-[(2-cyanophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-fluoroquinoline-2,4-dicarboxamide (CID 118171509) is 3-[1-[(2-cyanophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-fluoroquinoline-2,4-dicarboxamide.
What is the SMILES notation for 3-[1-[(2-cyanophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-fluoroquinoline-2,4-dicarboxamide?
The canonical SMILES for 3-[1-[(2-cyanophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-fluoroquinoline-2,4-dicarboxamide is Cc1nn(Cc2ccccc2C#N)c(C)c1-c1c(C(N)=O)nc2cccc(F)c2c1C(N)=O.
What is the InChIKey of 3-[1-[(2-cyanophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-fluoroquinoline-2,4-dicarboxamide?
The InChIKey is MARXNDCAWSZXJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19FN6O2/c1-12-18(13(2)31(30-12)11-15-7-4-3-6-14(15)10-26)20-21(23(27)32)19-16(25)8-5-9-17(19)29-22(20)24(28)33/h3-9H,11H2,1-2H3,(H2,27,32)(H2,28,33).
What are the key properties of 3-[1-[(2-cyanophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-fluoroquinoline-2,4-dicarboxamide?
3-[1-[(2-cyanophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-fluoroquinoline-2,4-dicarboxamide has a molecular weight of 442.45 g/mol, XLogP of 2.97, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(2-cyanophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-fluoroquinoline-2,4-dicarboxamide is sourced from PubChem (CID 118171509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).