N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-2-(1,3,5-trimethylpyrazol-4-yl)quinoline-4-carboxamide

C26H22ClFN6O — CID 19512795

IUPACN-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-2-(1,3,5-trimethylpyrazol-4-yl)quinoline-4-carboxamide
SMILESCc1nn(C)c(C)c1-c1cc(C(=O)Nc2ccn(Cc3ccc(F)cc3Cl)n2)c2ccccc2n1
InChIInChI=1S/C26H22ClFN6O/c1-15-25(16(2)33(3)31-15)23-13-20(19-6-4-5-7-22(19)29-23)26(35)30-24-10-11-34(32-24)14-17-8-9-18(28)12-21(17)27/h4-13H,14H2,1-3H3,(H,30,32,35)
InChIKeyQKGDGVUGGQGOHQ-UHFFFAOYSA-N
MW488.95 g/mol
LogP5.54
Rot. Bonds5

About N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-2-(1,3,5-trimethylpyrazol-4-yl)quinoline-4-carboxamide

N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-2-(1,3,5-trimethylpyrazol-4-yl)quinoline-4-carboxamide (PubChem CID 19512795) has the molecular formula C26H22ClFN6O and a molecular weight of 488.95 g/mol. Its IUPAC name is N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-2-(1,3,5-trimethylpyrazol-4-yl)quinoline-4-carboxamide.

Molecular Properties

Compound NameN-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-2-(1,3,5-trimethylpyrazol-4-yl)quinoline-4-carboxamide
PubChem CID19512795
Molecular FormulaC26H22ClFN6O
Molecular Weight488.95 g/mol
Exact Mass488.15
IUPAC NameN-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-2-(1,3,5-trimethylpyrazol-4-yl)quinoline-4-carboxamide
SMILESCc1nn(C)c(C)c1-c1cc(C(=O)Nc2ccn(Cc3ccc(F)cc3Cl)n2)c2ccccc2n1
InChIInChI=1S/C26H22ClFN6O/c1-15-25(16(2)33(3)31-15)23-13-20(19-6-4-5-7-22(19)29-23)26(35)30-24-10-11-34(32-24)14-17-8-9-18(28)12-21(17)27/h4-13H,14H2,1-3H3,(H,30,32,35)
InChIKeyQKGDGVUGGQGOHQ-UHFFFAOYSA-N
XLogP5.54
TPSA77.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.95
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]-2-(1,3,5-trimethylpyrazol-4-yl)quinoline-4-carboxamide
CID 19512626
N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-2-(1,3,5-trimethylpyrazol-4-yl)quinoline-4-carboxamide
CID 19512622
N-[1-[(3-chlorophenyl)methyl]pyrazol-3-yl]-2-(1,3,5-trimethylpyrazol-4-yl)quinoline-4-carboxamide
CID 19512796
N-[1-[(3-methylphenyl)methyl]pyrazol-3-yl]-2-(1,3,5-trimethylpyrazol-4-yl)quinoline-4-carboxamide
CID 19512791
[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-[2-(1,3,5-trimethylpyrazol-4-yl)quinolin-4-yl]methanone
CID 19518944
2-chloro-N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]benzamide
CID 19402865
N-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(1,5-dimethylpyrazol-4-yl)quinoline-4-carboxamide
CID 19512504
N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-2-methoxybenzamide
CID 19402880
N-methyl-2-(1,3,5-trimethylpyrazol-4-yl)quinoline-4-carboxamide
CID 19512882
N-(5-bromo-2-pyridinyl)-2-(1,3,5-trimethylpyrazol-4-yl)quinoline-4-carboxamide
CID 19512629
N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-2-(1,3-dimethylpyrazol-4-yl)quinoline-4-carboxamide
CID 19511884
N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-1-methylpyrazole-3-carboxamide
CID 4773476

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-2-(1,3,5-trimethylpyrazol-4-yl)quinoline-4-carboxamide?
The IUPAC name of N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-2-(1,3,5-trimethylpyrazol-4-yl)quinoline-4-carboxamide (CID 19512795) is N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-2-(1,3,5-trimethylpyrazol-4-yl)quinoline-4-carboxamide.
What is the SMILES notation for N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-2-(1,3,5-trimethylpyrazol-4-yl)quinoline-4-carboxamide?
The canonical SMILES for N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-2-(1,3,5-trimethylpyrazol-4-yl)quinoline-4-carboxamide is Cc1nn(C)c(C)c1-c1cc(C(=O)Nc2ccn(Cc3ccc(F)cc3Cl)n2)c2ccccc2n1.
What is the InChIKey of N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-2-(1,3,5-trimethylpyrazol-4-yl)quinoline-4-carboxamide?
The InChIKey is QKGDGVUGGQGOHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClFN6O/c1-15-25(16(2)33(3)31-15)23-13-20(19-6-4-5-7-22(19)29-23)26(35)30-24-10-11-34(32-24)14-17-8-9-18(28)12-21(17)27/h4-13H,14H2,1-3H3,(H,30,32,35).
What are the key properties of N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-2-(1,3,5-trimethylpyrazol-4-yl)quinoline-4-carboxamide?
N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-2-(1,3,5-trimethylpyrazol-4-yl)quinoline-4-carboxamide has a molecular weight of 488.95 g/mol, XLogP of 5.54, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-2-(1,3,5-trimethylpyrazol-4-yl)quinoline-4-carboxamide is sourced from PubChem (CID 19512795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).