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

C25H21FN6O3 — CID 118171163

IUPAC3-[1-[(4-cyanophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-7-fluoro-6-methoxyquinoline-2,4-dicarboxamide
SMILESCOc1cc2c(C(N)=O)c(-c3c(C)nn(Cc4ccc(C#N)cc4)c3C)c(C(N)=O)nc2cc1F
InChIInChI=1S/C25H21FN6O3/c1-12-20(13(2)32(31-12)11-15-6-4-14(10-27)5-7-15)22-21(24(28)33)16-8-19(35-3)17(26)9-18(16)30-23(22)25(29)34/h4-9H,11H2,1-3H3,(H2,28,33)(H2,29,34)
InChIKeyQFQPMTSAGURCFM-UHFFFAOYSA-N
MW472.48 g/mol
LogP2.98
Rot. Bonds6

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

3-[1-[(4-cyanophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-7-fluoro-6-methoxyquinoline-2,4-dicarboxamide (PubChem CID 118171163) has the molecular formula C25H21FN6O3 and a molecular weight of 472.48 g/mol. Its IUPAC name is 3-[1-[(4-cyanophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-7-fluoro-6-methoxyquinoline-2,4-dicarboxamide.

Molecular Properties

Compound Name3-[1-[(4-cyanophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-7-fluoro-6-methoxyquinoline-2,4-dicarboxamide
PubChem CID118171163
Molecular FormulaC25H21FN6O3
Molecular Weight472.48 g/mol
Exact Mass472.17
IUPAC Name3-[1-[(4-cyanophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-7-fluoro-6-methoxyquinoline-2,4-dicarboxamide
SMILESCOc1cc2c(C(N)=O)c(-c3c(C)nn(Cc4ccc(C#N)cc4)c3C)c(C(N)=O)nc2cc1F
InChIInChI=1S/C25H21FN6O3/c1-12-20(13(2)32(31-12)11-15-6-4-14(10-27)5-7-15)22-21(24(28)33)16-8-19(35-3)17(26)9-18(16)30-23(22)25(29)34/h4-9H,11H2,1-3H3,(H2,28,33)(H2,29,34)
InChIKeyQFQPMTSAGURCFM-UHFFFAOYSA-N
XLogP2.98
TPSA149.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.48
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[(4-cyanophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-7-fluoro-6-methoxyquinoline-2,4-dicarboxamide?
The IUPAC name of 3-[1-[(4-cyanophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-7-fluoro-6-methoxyquinoline-2,4-dicarboxamide (CID 118171163) is 3-[1-[(4-cyanophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-7-fluoro-6-methoxyquinoline-2,4-dicarboxamide.
What is the SMILES notation for 3-[1-[(4-cyanophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-7-fluoro-6-methoxyquinoline-2,4-dicarboxamide?
The canonical SMILES for 3-[1-[(4-cyanophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-7-fluoro-6-methoxyquinoline-2,4-dicarboxamide is COc1cc2c(C(N)=O)c(-c3c(C)nn(Cc4ccc(C#N)cc4)c3C)c(C(N)=O)nc2cc1F.
What is the InChIKey of 3-[1-[(4-cyanophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-7-fluoro-6-methoxyquinoline-2,4-dicarboxamide?
The InChIKey is QFQPMTSAGURCFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN6O3/c1-12-20(13(2)32(31-12)11-15-6-4-14(10-27)5-7-15)22-21(24(28)33)16-8-19(35-3)17(26)9-18(16)30-23(22)25(29)34/h4-9H,11H2,1-3H3,(H2,28,33)(H2,29,34).
What are the key properties of 3-[1-[(4-cyanophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-7-fluoro-6-methoxyquinoline-2,4-dicarboxamide?
3-[1-[(4-cyanophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-7-fluoro-6-methoxyquinoline-2,4-dicarboxamide has a molecular weight of 472.48 g/mol, XLogP of 2.98, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(4-cyanophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-7-fluoro-6-methoxyquinoline-2,4-dicarboxamide is sourced from PubChem (CID 118171163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).