6-chloro-4-N-[1-[(4-cyanophenyl)methyl]-5-methyl-3-propan-2-ylpyrazol-4-yl]-7-fluoroquinoline-2,4-dicarboxamide

C26H22ClFN6O2 — CID 118171239

IUPAC6-chloro-4-N-[1-[(4-cyanophenyl)methyl]-5-methyl-3-propan-2-ylpyrazol-4-yl]-7-fluoroquinoline-2,4-dicarboxamide
SMILESCc1c(NC(=O)c2cc(C(N)=O)nc3cc(F)c(Cl)cc23)c(C(C)C)nn1Cc1ccc(C#N)cc1
InChIInChI=1S/C26H22ClFN6O2/c1-13(2)23-24(14(3)34(33-23)12-16-6-4-15(11-29)5-7-16)32-26(36)18-9-22(25(30)35)31-21-10-20(28)19(27)8-17(18)21/h4-10,13H,12H2,1-3H3,(H2,30,35)(H,32,36)
InChIKeyPRBHOBDIOACBTA-UHFFFAOYSA-N
MW504.95 g/mol
LogP4.93
Rot. Bonds6

About 6-chloro-4-N-[1-[(4-cyanophenyl)methyl]-5-methyl-3-propan-2-ylpyrazol-4-yl]-7-fluoroquinoline-2,4-dicarboxamide

6-chloro-4-N-[1-[(4-cyanophenyl)methyl]-5-methyl-3-propan-2-ylpyrazol-4-yl]-7-fluoroquinoline-2,4-dicarboxamide (PubChem CID 118171239) has the molecular formula C26H22ClFN6O2 and a molecular weight of 504.95 g/mol. Its IUPAC name is 6-chloro-4-N-[1-[(4-cyanophenyl)methyl]-5-methyl-3-propan-2-ylpyrazol-4-yl]-7-fluoroquinoline-2,4-dicarboxamide.

Molecular Properties

Compound Name6-chloro-4-N-[1-[(4-cyanophenyl)methyl]-5-methyl-3-propan-2-ylpyrazol-4-yl]-7-fluoroquinoline-2,4-dicarboxamide
PubChem CID118171239
Molecular FormulaC26H22ClFN6O2
Molecular Weight504.95 g/mol
Exact Mass504.15
IUPAC Name6-chloro-4-N-[1-[(4-cyanophenyl)methyl]-5-methyl-3-propan-2-ylpyrazol-4-yl]-7-fluoroquinoline-2,4-dicarboxamide
SMILESCc1c(NC(=O)c2cc(C(N)=O)nc3cc(F)c(Cl)cc23)c(C(C)C)nn1Cc1ccc(C#N)cc1
InChIInChI=1S/C26H22ClFN6O2/c1-13(2)23-24(14(3)34(33-23)12-16-6-4-15(11-29)5-7-16)32-26(36)18-9-22(25(30)35)31-21-10-20(28)19(27)8-17(18)21/h4-10,13H,12H2,1-3H3,(H2,30,35)(H,32,36)
InChIKeyPRBHOBDIOACBTA-UHFFFAOYSA-N
XLogP4.93
TPSA126.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.95
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-N-[1-[(4-cyanophenyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-6,7-difluoroquinoline-2,4-dicarboxamide
CID 118191156
6-chloro-4-N-[3,5-dimethyl-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazol-4-yl]-7-fluoroquinoline-2,4-dicarboxamide
CID 118171983
2-N-[1-[(4-cyanophenyl)methyl]-3-propan-2-yl-5-(trifluoromethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide
CID 118171875
7-fluoro-4-N-[5-methyl-1-[(4-propan-2-ylphenyl)methyl]-3-(trifluoromethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide
CID 118172414
6,7-difluoro-4-N-[1-[(4-methoxyphenyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide
CID 118172340
4-N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]quinoline-2,4-dicarboxamide
CID 118191373
6-chloro-7-fluoro-4-N-[5-methyl-1-[[5-(morpholin-4-ylmethyl)-1,2-oxazol-3-yl]methyl]-3-(trifluoromethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide
CID 118172287
N-[1-[(3-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2,6-dimethylquinoline-4-carboxamide
CID 118171132
7-fluoro-4-N-[5-methyl-1-[[4-(2,2,2-trifluoroethyl)phenyl]methyl]-3-(trifluoromethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide
CID 126512493
2-N-[1-[(4-cyanophenyl)methyl]-5-methylpyrazol-4-yl]-7-fluoroquinoline-2,4-dicarboxamide
CID 118678467
4-N-[1-[(4-cyanophenyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2-N-methylsulfonylquinoline-2,4-dicarboxamide
CID 118191426
2-bromo-N-[1-[(4-cyanophenyl)methyl]-3,5-dimethylpyrazol-4-yl]quinoline-4-carboxamide
CID 118171425

Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-N-[1-[(4-cyanophenyl)methyl]-5-methyl-3-propan-2-ylpyrazol-4-yl]-7-fluoroquinoline-2,4-dicarboxamide?
The IUPAC name of 6-chloro-4-N-[1-[(4-cyanophenyl)methyl]-5-methyl-3-propan-2-ylpyrazol-4-yl]-7-fluoroquinoline-2,4-dicarboxamide (CID 118171239) is 6-chloro-4-N-[1-[(4-cyanophenyl)methyl]-5-methyl-3-propan-2-ylpyrazol-4-yl]-7-fluoroquinoline-2,4-dicarboxamide.
What is the SMILES notation for 6-chloro-4-N-[1-[(4-cyanophenyl)methyl]-5-methyl-3-propan-2-ylpyrazol-4-yl]-7-fluoroquinoline-2,4-dicarboxamide?
The canonical SMILES for 6-chloro-4-N-[1-[(4-cyanophenyl)methyl]-5-methyl-3-propan-2-ylpyrazol-4-yl]-7-fluoroquinoline-2,4-dicarboxamide is Cc1c(NC(=O)c2cc(C(N)=O)nc3cc(F)c(Cl)cc23)c(C(C)C)nn1Cc1ccc(C#N)cc1.
What is the InChIKey of 6-chloro-4-N-[1-[(4-cyanophenyl)methyl]-5-methyl-3-propan-2-ylpyrazol-4-yl]-7-fluoroquinoline-2,4-dicarboxamide?
The InChIKey is PRBHOBDIOACBTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClFN6O2/c1-13(2)23-24(14(3)34(33-23)12-16-6-4-15(11-29)5-7-16)32-26(36)18-9-22(25(30)35)31-21-10-20(28)19(27)8-17(18)21/h4-10,13H,12H2,1-3H3,(H2,30,35)(H,32,36).
What are the key properties of 6-chloro-4-N-[1-[(4-cyanophenyl)methyl]-5-methyl-3-propan-2-ylpyrazol-4-yl]-7-fluoroquinoline-2,4-dicarboxamide?
6-chloro-4-N-[1-[(4-cyanophenyl)methyl]-5-methyl-3-propan-2-ylpyrazol-4-yl]-7-fluoroquinoline-2,4-dicarboxamide has a molecular weight of 504.95 g/mol, XLogP of 4.93, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-N-[1-[(4-cyanophenyl)methyl]-5-methyl-3-propan-2-ylpyrazol-4-yl]-7-fluoroquinoline-2,4-dicarboxamide is sourced from PubChem (CID 118171239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).