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

C25H21FN6O2 — CID 118171775

IUPAC3-[1-[[4-(cyanomethyl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]-5-fluoroquinoline-2,4-dicarboxamide
SMILESCc1nn(Cc2ccc(CC#N)cc2)c(C)c1-c1c(C(N)=O)nc2cccc(F)c2c1C(N)=O
InChIInChI=1S/C25H21FN6O2/c1-13-19(14(2)32(31-13)12-16-8-6-15(7-9-16)10-11-27)21-22(24(28)33)20-17(26)4-3-5-18(20)30-23(21)25(29)34/h3-9H,10,12H2,1-2H3,(H2,28,33)(H2,29,34)
InChIKeyVBPMFUCKFMMKKE-UHFFFAOYSA-N
MW456.48 g/mol
LogP3.17
Rot. Bonds6

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

3-[1-[[4-(cyanomethyl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]-5-fluoroquinoline-2,4-dicarboxamide (PubChem CID 118171775) has the molecular formula C25H21FN6O2 and a molecular weight of 456.48 g/mol. Its IUPAC name is 3-[1-[[4-(cyanomethyl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]-5-fluoroquinoline-2,4-dicarboxamide.

Molecular Properties

Compound Name3-[1-[[4-(cyanomethyl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]-5-fluoroquinoline-2,4-dicarboxamide
PubChem CID118171775
Molecular FormulaC25H21FN6O2
Molecular Weight456.48 g/mol
Exact Mass456.17
IUPAC Name3-[1-[[4-(cyanomethyl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]-5-fluoroquinoline-2,4-dicarboxamide
SMILESCc1nn(Cc2ccc(CC#N)cc2)c(C)c1-c1c(C(N)=O)nc2cccc(F)c2c1C(N)=O
InChIInChI=1S/C25H21FN6O2/c1-13-19(14(2)32(31-13)12-16-8-6-15(7-9-16)10-11-27)21-22(24(28)33)20-17(26)4-3-5-18(20)30-23(21)25(29)34/h3-9H,10,12H2,1-2H3,(H2,28,33)(H2,29,34)
InChIKeyVBPMFUCKFMMKKE-UHFFFAOYSA-N
XLogP3.17
TPSA140.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.48
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[1-[(2-cyanophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-fluoroquinoline-2,4-dicarboxamide
CID 118171509
3-[1-[(6-cyano-2-pyridinyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-fluoroquinoline-2,4-dicarboxamide
CID 118172674
3-[1-[(4-cyanophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-6,7-difluoroquinoline-2,4-dicarboxamide
CID 118171032
3-[1-[(2,6-difluorophenyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-5-fluoroquinoline-2,4-dicarboxamide
CID 118172348
3-[1-[(4-cyanophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-7-fluoro-6-methoxyquinoline-2,4-dicarboxamide
CID 118171163
3-[1-[(6-cyano-3-pyridinyl)methyl]-3,5-dimethylpyrazol-4-yl]-7-fluoroquinoline-2,4-dicarboxamide
CID 118172308
3-[1-[(4-carbamoylphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-7-fluoroquinoline-2,4-dicarboxamide
CID 118172361
3-[1-[(6-cyano-2-pyridinyl)methyl]-3,5-dimethylpyrazol-4-yl]quinoline-2,4-dicarboxamide
CID 118171349
3-[1-[[4-(2-cyanopropan-2-yl)phenyl]methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide
CID 118171668
3-[1-[(3-acetylphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-7-fluoroquinoline-2,4-dicarboxamide
CID 118171268
3-[3,5-dimethyl-1-(pyrimidin-4-ylmethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide
CID 118172256
3-[5-methyl-1-[(4-propan-2-ylphenyl)methyl]-3-(trifluoromethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide
CID 118172588

Frequently Asked Questions

What is the IUPAC name of 3-[1-[[4-(cyanomethyl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]-5-fluoroquinoline-2,4-dicarboxamide?
The IUPAC name of 3-[1-[[4-(cyanomethyl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]-5-fluoroquinoline-2,4-dicarboxamide (CID 118171775) is 3-[1-[[4-(cyanomethyl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]-5-fluoroquinoline-2,4-dicarboxamide.
What is the SMILES notation for 3-[1-[[4-(cyanomethyl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]-5-fluoroquinoline-2,4-dicarboxamide?
The canonical SMILES for 3-[1-[[4-(cyanomethyl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]-5-fluoroquinoline-2,4-dicarboxamide is Cc1nn(Cc2ccc(CC#N)cc2)c(C)c1-c1c(C(N)=O)nc2cccc(F)c2c1C(N)=O.
What is the InChIKey of 3-[1-[[4-(cyanomethyl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]-5-fluoroquinoline-2,4-dicarboxamide?
The InChIKey is VBPMFUCKFMMKKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN6O2/c1-13-19(14(2)32(31-13)12-16-8-6-15(7-9-16)10-11-27)21-22(24(28)33)20-17(26)4-3-5-18(20)30-23(21)25(29)34/h3-9H,10,12H2,1-2H3,(H2,28,33)(H2,29,34).
What are the key properties of 3-[1-[[4-(cyanomethyl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]-5-fluoroquinoline-2,4-dicarboxamide?
3-[1-[[4-(cyanomethyl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]-5-fluoroquinoline-2,4-dicarboxamide has a molecular weight of 456.48 g/mol, XLogP of 3.17, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[[4-(cyanomethyl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]-5-fluoroquinoline-2,4-dicarboxamide is sourced from PubChem (CID 118171775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).