2-N-[1-[(4-cyanophenyl)methyl]-5-methylpyrazol-4-yl]-7-fluoroquinoline-2,4-dicarboxamide

C23H17FN6O2 — CID 118678467

IUPAC2-N-[1-[(4-cyanophenyl)methyl]-5-methylpyrazol-4-yl]-7-fluoroquinoline-2,4-dicarboxamide
SMILESCc1c(NC(=O)c2cc(C(N)=O)c3ccc(F)cc3n2)cnn1Cc1ccc(C#N)cc1
InChIInChI=1S/C23H17FN6O2/c1-13-21(11-27-30(13)12-15-4-2-14(10-25)3-5-15)29-23(32)20-9-18(22(26)31)17-7-6-16(24)8-19(17)28-20/h2-9,11H,12H2,1H3,(H2,26,31)(H,29,32)
InChIKeyGNMOVGCLMNFMED-UHFFFAOYSA-N
MW428.43 g/mol
LogP3.15
Rot. Bonds5

About 2-N-[1-[(4-cyanophenyl)methyl]-5-methylpyrazol-4-yl]-7-fluoroquinoline-2,4-dicarboxamide

2-N-[1-[(4-cyanophenyl)methyl]-5-methylpyrazol-4-yl]-7-fluoroquinoline-2,4-dicarboxamide (PubChem CID 118678467) has the molecular formula C23H17FN6O2 and a molecular weight of 428.43 g/mol. Its IUPAC name is 2-N-[1-[(4-cyanophenyl)methyl]-5-methylpyrazol-4-yl]-7-fluoroquinoline-2,4-dicarboxamide.

Molecular Properties

Compound Name2-N-[1-[(4-cyanophenyl)methyl]-5-methylpyrazol-4-yl]-7-fluoroquinoline-2,4-dicarboxamide
PubChem CID118678467
Molecular FormulaC23H17FN6O2
Molecular Weight428.43 g/mol
Exact Mass428.14
IUPAC Name2-N-[1-[(4-cyanophenyl)methyl]-5-methylpyrazol-4-yl]-7-fluoroquinoline-2,4-dicarboxamide
SMILESCc1c(NC(=O)c2cc(C(N)=O)c3ccc(F)cc3n2)cnn1Cc1ccc(C#N)cc1
InChIInChI=1S/C23H17FN6O2/c1-13-21(11-27-30(13)12-15-4-2-14(10-25)3-5-15)29-23(32)20-9-18(22(26)31)17-7-6-16(24)8-19(17)28-20/h2-9,11H,12H2,1H3,(H2,26,31)(H,29,32)
InChIKeyGNMOVGCLMNFMED-UHFFFAOYSA-N
XLogP3.15
TPSA126.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.43
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-N-[1-[(4-cyanophenyl)methyl]-5-methylpyrazol-4-yl]-7-fluoroquinoline-2,4-dicarboxamide?
The IUPAC name of 2-N-[1-[(4-cyanophenyl)methyl]-5-methylpyrazol-4-yl]-7-fluoroquinoline-2,4-dicarboxamide (CID 118678467) is 2-N-[1-[(4-cyanophenyl)methyl]-5-methylpyrazol-4-yl]-7-fluoroquinoline-2,4-dicarboxamide.
What is the SMILES notation for 2-N-[1-[(4-cyanophenyl)methyl]-5-methylpyrazol-4-yl]-7-fluoroquinoline-2,4-dicarboxamide?
The canonical SMILES for 2-N-[1-[(4-cyanophenyl)methyl]-5-methylpyrazol-4-yl]-7-fluoroquinoline-2,4-dicarboxamide is Cc1c(NC(=O)c2cc(C(N)=O)c3ccc(F)cc3n2)cnn1Cc1ccc(C#N)cc1.
What is the InChIKey of 2-N-[1-[(4-cyanophenyl)methyl]-5-methylpyrazol-4-yl]-7-fluoroquinoline-2,4-dicarboxamide?
The InChIKey is GNMOVGCLMNFMED-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17FN6O2/c1-13-21(11-27-30(13)12-15-4-2-14(10-25)3-5-15)29-23(32)20-9-18(22(26)31)17-7-6-16(24)8-19(17)28-20/h2-9,11H,12H2,1H3,(H2,26,31)(H,29,32).
What are the key properties of 2-N-[1-[(4-cyanophenyl)methyl]-5-methylpyrazol-4-yl]-7-fluoroquinoline-2,4-dicarboxamide?
2-N-[1-[(4-cyanophenyl)methyl]-5-methylpyrazol-4-yl]-7-fluoroquinoline-2,4-dicarboxamide has a molecular weight of 428.43 g/mol, XLogP of 3.15, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[1-[(4-cyanophenyl)methyl]-5-methylpyrazol-4-yl]-7-fluoroquinoline-2,4-dicarboxamide is sourced from PubChem (CID 118678467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).