2-N-[1-[(4-cyano-2-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-7-fluoroquinoline-2,4-dicarboxamide

C25H21FN6O3 — CID 118171660

IUPAC2-N-[1-[(4-cyano-2-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-7-fluoroquinoline-2,4-dicarboxamide
SMILESCOc1cc(C#N)ccc1Cn1nc(C)c(NC(=O)c2cc(C(N)=O)c3ccc(F)cc3n2)c1C
InChIInChI=1S/C25H21FN6O3/c1-13-23(14(2)32(31-13)12-16-5-4-15(11-27)8-22(16)35-3)30-25(34)21-10-19(24(28)33)18-7-6-17(26)9-20(18)29-21/h4-10H,12H2,1-3H3,(H2,28,33)(H,30,34)
InChIKeyKNCBIACTLBQHIW-UHFFFAOYSA-N
MW472.48 g/mol
LogP3.47
Rot. Bonds6

About 2-N-[1-[(4-cyano-2-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-7-fluoroquinoline-2,4-dicarboxamide

2-N-[1-[(4-cyano-2-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-7-fluoroquinoline-2,4-dicarboxamide (PubChem CID 118171660) has the molecular formula C25H21FN6O3 and a molecular weight of 472.48 g/mol. Its IUPAC name is 2-N-[1-[(4-cyano-2-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-7-fluoroquinoline-2,4-dicarboxamide.

Molecular Properties

Compound Name2-N-[1-[(4-cyano-2-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-7-fluoroquinoline-2,4-dicarboxamide
PubChem CID118171660
Molecular FormulaC25H21FN6O3
Molecular Weight472.48 g/mol
Exact Mass472.17
IUPAC Name2-N-[1-[(4-cyano-2-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-7-fluoroquinoline-2,4-dicarboxamide
SMILESCOc1cc(C#N)ccc1Cn1nc(C)c(NC(=O)c2cc(C(N)=O)c3ccc(F)cc3n2)c1C
InChIInChI=1S/C25H21FN6O3/c1-13-23(14(2)32(31-13)12-16-5-4-15(11-27)8-22(16)35-3)30-25(34)21-10-19(24(28)33)18-7-6-17(26)9-20(18)29-21/h4-10H,12H2,1-3H3,(H2,28,33)(H,30,34)
InChIKeyKNCBIACTLBQHIW-UHFFFAOYSA-N
XLogP3.47
TPSA135.92 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 ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-N-[1-[(4-cyano-2-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-7-fluoroquinoline-2,4-dicarboxamide with MolForge

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Related Compounds

2-N-[3,5-dimethyl-1-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrazol-4-yl]-7-fluoroquinoline-2,4-dicarboxamide
CID 118171978
2-N-[1-[(4-cyanophenyl)methyl]-5-methylpyrazol-4-yl]-7-fluoroquinoline-2,4-dicarboxamide
CID 118678467
2-N-[1-[2-(4-cyanophenoxy)ethyl]-3,5-dimethylpyrazol-4-yl]quinoline-2,4-dicarboxamide
CID 118172475
2-N-[1-[(4-carbamoylphenyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7-fluoroquinoline-2,4-dicarboxamide
CID 118172557
2-N-[1-[(2,6-difluorophenyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7-fluoroquinoline-2,4-dicarboxamide
CID 118172672
2-N-[1-[[4-(cyanomethyl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]quinoline-2,4-dicarboxamide
CID 118171849
N-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2,6-dimethoxybenzamide
CID 19393963
ethyl 5-[[4-[(2-carbamoyl-7-fluoroquinoline-4-carbonyl)amino]-3,5-dimethylpyrazol-1-yl]methyl]-1,2-oxazole-3-carboxylate
CID 118172470
2-N-[1-[(3-cyanophenyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide
CID 118171356
4-N-[3,5-dimethyl-1-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]pyrazol-4-yl]-7-fluoroquinoline-2,4-dicarboxamide
CID 118171878
N-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3,5-dimethoxybenzamide
CID 19393901
4-N-[1-[(3-cyano-2-pyridinyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7-fluoroquinoline-2,4-dicarboxamide
CID 126561232

Frequently Asked Questions

What is the IUPAC name of 2-N-[1-[(4-cyano-2-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-7-fluoroquinoline-2,4-dicarboxamide?
The IUPAC name of 2-N-[1-[(4-cyano-2-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-7-fluoroquinoline-2,4-dicarboxamide (CID 118171660) is 2-N-[1-[(4-cyano-2-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-7-fluoroquinoline-2,4-dicarboxamide.
What is the SMILES notation for 2-N-[1-[(4-cyano-2-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-7-fluoroquinoline-2,4-dicarboxamide?
The canonical SMILES for 2-N-[1-[(4-cyano-2-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-7-fluoroquinoline-2,4-dicarboxamide is COc1cc(C#N)ccc1Cn1nc(C)c(NC(=O)c2cc(C(N)=O)c3ccc(F)cc3n2)c1C.
What is the InChIKey of 2-N-[1-[(4-cyano-2-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-7-fluoroquinoline-2,4-dicarboxamide?
The InChIKey is KNCBIACTLBQHIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN6O3/c1-13-23(14(2)32(31-13)12-16-5-4-15(11-27)8-22(16)35-3)30-25(34)21-10-19(24(28)33)18-7-6-17(26)9-20(18)29-21/h4-10H,12H2,1-3H3,(H2,28,33)(H,30,34).
What are the key properties of 2-N-[1-[(4-cyano-2-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-7-fluoroquinoline-2,4-dicarboxamide?
2-N-[1-[(4-cyano-2-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-7-fluoroquinoline-2,4-dicarboxamide has a molecular weight of 472.48 g/mol, XLogP of 3.47, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[1-[(4-cyano-2-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-7-fluoroquinoline-2,4-dicarboxamide is sourced from PubChem (CID 118171660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).