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

C27H24ClFN6O — CID 19512504

IUPACN-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(1,5-dimethylpyrazol-4-yl)quinoline-4-carboxamide
SMILESCc1nn(Cc2ccc(F)cc2Cl)c(C)c1NC(=O)c1cc(-c2cnn(C)c2C)nc2ccccc12
InChIInChI=1S/C27H24ClFN6O/c1-15-26(17(3)35(33-15)14-18-9-10-19(29)11-23(18)28)32-27(36)21-12-25(22-13-30-34(4)16(22)2)31-24-8-6-5-7-20(21)24/h5-13H,14H2,1-4H3,(H,32,36)
InChIKeyYICYGCBGGHKIME-UHFFFAOYSA-N
MW502.98 g/mol
LogP5.85
Rot. Bonds5

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

N-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(1,5-dimethylpyrazol-4-yl)quinoline-4-carboxamide (PubChem CID 19512504) has the molecular formula C27H24ClFN6O and a molecular weight of 502.98 g/mol. Its IUPAC name is N-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(1,5-dimethylpyrazol-4-yl)quinoline-4-carboxamide.

Molecular Properties

Compound NameN-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(1,5-dimethylpyrazol-4-yl)quinoline-4-carboxamide
PubChem CID19512504
Molecular FormulaC27H24ClFN6O
Molecular Weight502.98 g/mol
Exact Mass502.17
IUPAC NameN-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(1,5-dimethylpyrazol-4-yl)quinoline-4-carboxamide
SMILESCc1nn(Cc2ccc(F)cc2Cl)c(C)c1NC(=O)c1cc(-c2cnn(C)c2C)nc2ccccc12
InChIInChI=1S/C27H24ClFN6O/c1-15-26(17(3)35(33-15)14-18-9-10-19(29)11-23(18)28)32-27(36)21-12-25(22-13-30-34(4)16(22)2)31-24-8-6-5-7-20(21)24/h5-13H,14H2,1-4H3,(H,32,36)
InChIKeyYICYGCBGGHKIME-UHFFFAOYSA-N
XLogP5.85
TPSA77.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.98
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(1-ethyl-3-methylpyrazol-4-yl)quinoline-4-carboxamide
CID 19515689
N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-phenylquinoline-4-carboxamide
CID 1236021
N-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-iodobenzamide
CID 19346969
N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-2-(1,5-dimethylpyrazol-4-yl)quinoline-4-carboxamide
CID 19512474
N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-2-(1,3,5-trimethylpyrazol-4-yl)quinoline-4-carboxamide
CID 19512795
N-[4-chloro-1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-2-(1,5-dimethylpyrazol-4-yl)quinoline-4-carboxamide
CID 19512548
2-(1,5-dimethylpyrazol-4-yl)-N-[1-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]quinoline-4-carboxamide
CID 19512518
N-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1,5-dimethylpyrazole-4-carboxamide
CID 19412098
2-(1-ethyl-3-methylpyrazol-4-yl)-N-[1-[(2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]quinoline-4-carboxamide
CID 19511541
N-[4-chloro-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-2-(1,5-dimethylpyrazol-4-yl)quinoline-4-carboxamide
CID 19512471
1-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(1,5-dimethylpyrazol-4-yl)thiourea
CID 19344440
N-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-methyl-4-nitropyrazole-5-carboxamide
CID 19478466

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(1,5-dimethylpyrazol-4-yl)quinoline-4-carboxamide?
The IUPAC name of N-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(1,5-dimethylpyrazol-4-yl)quinoline-4-carboxamide (CID 19512504) is N-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(1,5-dimethylpyrazol-4-yl)quinoline-4-carboxamide.
What is the SMILES notation for N-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(1,5-dimethylpyrazol-4-yl)quinoline-4-carboxamide?
The canonical SMILES for N-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(1,5-dimethylpyrazol-4-yl)quinoline-4-carboxamide is Cc1nn(Cc2ccc(F)cc2Cl)c(C)c1NC(=O)c1cc(-c2cnn(C)c2C)nc2ccccc12.
What is the InChIKey of N-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(1,5-dimethylpyrazol-4-yl)quinoline-4-carboxamide?
The InChIKey is YICYGCBGGHKIME-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClFN6O/c1-15-26(17(3)35(33-15)14-18-9-10-19(29)11-23(18)28)32-27(36)21-12-25(22-13-30-34(4)16(22)2)31-24-8-6-5-7-20(21)24/h5-13H,14H2,1-4H3,(H,32,36).
What are the key properties of N-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(1,5-dimethylpyrazol-4-yl)quinoline-4-carboxamide?
N-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(1,5-dimethylpyrazol-4-yl)quinoline-4-carboxamide has a molecular weight of 502.98 g/mol, XLogP of 5.85, 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]-3,5-dimethylpyrazol-4-yl]-2-(1,5-dimethylpyrazol-4-yl)quinoline-4-carboxamide is sourced from PubChem (CID 19512504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).