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

C28H27FN6O — CID 19511541

IUPAC2-(1-ethyl-3-methylpyrazol-4-yl)-N-[1-[(2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]quinoline-4-carboxamide
SMILESCCn1cc(-c2cc(C(=O)Nc3c(C)nn(Cc4ccccc4F)c3C)c3ccccc3n2)c(C)n1
InChIInChI=1S/C28H27FN6O/c1-5-34-16-23(17(2)32-34)26-14-22(21-11-7-9-13-25(21)30-26)28(36)31-27-18(3)33-35(19(27)4)15-20-10-6-8-12-24(20)29/h6-14,16H,5,15H2,1-4H3,(H,31,36)
InChIKeyNNSIYZDPRKXRIL-UHFFFAOYSA-N
MW482.56 g/mol
LogP5.68
Rot. Bonds6

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

2-(1-ethyl-3-methylpyrazol-4-yl)-N-[1-[(2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]quinoline-4-carboxamide (PubChem CID 19511541) has the molecular formula C28H27FN6O and a molecular weight of 482.56 g/mol. Its IUPAC name is 2-(1-ethyl-3-methylpyrazol-4-yl)-N-[1-[(2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]quinoline-4-carboxamide.

Molecular Properties

Compound Name2-(1-ethyl-3-methylpyrazol-4-yl)-N-[1-[(2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]quinoline-4-carboxamide
PubChem CID19511541
Molecular FormulaC28H27FN6O
Molecular Weight482.56 g/mol
Exact Mass482.22
IUPAC Name2-(1-ethyl-3-methylpyrazol-4-yl)-N-[1-[(2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]quinoline-4-carboxamide
SMILESCCn1cc(-c2cc(C(=O)Nc3c(C)nn(Cc4ccccc4F)c3C)c3ccccc3n2)c(C)n1
InChIInChI=1S/C28H27FN6O/c1-5-34-16-23(17(2)32-34)26-14-22(21-11-7-9-13-25(21)30-26)28(36)31-27-18(3)33-35(19(27)4)15-20-10-6-8-12-24(20)29/h6-14,16H,5,15H2,1-4H3,(H,31,36)
InChIKeyNNSIYZDPRKXRIL-UHFFFAOYSA-N
XLogP5.68
TPSA77.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.56
LogP ≤ 55.68
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
2-(1-ethyl-3-methylpyrazol-4-yl)-N-[1-[(2-methylphenyl)methyl]-1,2,4-triazol-3-yl]quinoline-4-carboxamide
CID 19511597
2-(1,3-dimethylpyrazol-4-yl)-N-[1-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]quinoline-4-carboxamide
CID 19511903
2-(1-ethyl-3-methylpyrazol-4-yl)-N-(3-methoxypropyl)quinoline-4-carboxamide
CID 19511666
N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-2-(1-ethyl-3-methylpyrazol-4-yl)quinoline-4-carboxamide
CID 19511596
N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-phenylquinoline-4-carboxamide
CID 1236021
N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-(1-ethyl-3-methylpyrazol-4-yl)quinoline-4-carboxamide
CID 19515716
N-[1-[(2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-methylbenzamide
CID 19408274
N-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(1,5-dimethylpyrazol-4-yl)quinoline-4-carboxamide
CID 19512504
N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-2-(1-ethyl-3-methylpyrazol-4-yl)quinoline-4-carboxamide
CID 19511608
2-(1-ethyl-3-methylpyrazol-4-yl)-N-(2-methyl-4-nitrophenyl)quinoline-4-carboxamide
CID 19511477
[2-(1-ethyl-3-methylpyrazol-4-yl)quinolin-4-yl]methanol
CID 66509490

Frequently Asked Questions

What is the IUPAC name of 2-(1-ethyl-3-methylpyrazol-4-yl)-N-[1-[(2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]quinoline-4-carboxamide?
The IUPAC name of 2-(1-ethyl-3-methylpyrazol-4-yl)-N-[1-[(2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]quinoline-4-carboxamide (CID 19511541) is 2-(1-ethyl-3-methylpyrazol-4-yl)-N-[1-[(2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]quinoline-4-carboxamide.
What is the SMILES notation for 2-(1-ethyl-3-methylpyrazol-4-yl)-N-[1-[(2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]quinoline-4-carboxamide?
The canonical SMILES for 2-(1-ethyl-3-methylpyrazol-4-yl)-N-[1-[(2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]quinoline-4-carboxamide is CCn1cc(-c2cc(C(=O)Nc3c(C)nn(Cc4ccccc4F)c3C)c3ccccc3n2)c(C)n1.
What is the InChIKey of 2-(1-ethyl-3-methylpyrazol-4-yl)-N-[1-[(2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]quinoline-4-carboxamide?
The InChIKey is NNSIYZDPRKXRIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27FN6O/c1-5-34-16-23(17(2)32-34)26-14-22(21-11-7-9-13-25(21)30-26)28(36)31-27-18(3)33-35(19(27)4)15-20-10-6-8-12-24(20)29/h6-14,16H,5,15H2,1-4H3,(H,31,36).
What are the key properties of 2-(1-ethyl-3-methylpyrazol-4-yl)-N-[1-[(2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]quinoline-4-carboxamide?
2-(1-ethyl-3-methylpyrazol-4-yl)-N-[1-[(2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]quinoline-4-carboxamide has a molecular weight of 482.56 g/mol, XLogP of 5.68, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-ethyl-3-methylpyrazol-4-yl)-N-[1-[(2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]quinoline-4-carboxamide is sourced from PubChem (CID 19511541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).