2-(1-ethylpyrazol-4-yl)-6-fluoro-N-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]quinoline-4-carboxamide

C20H20FN7O — CID 46987975

IUPAC2-(1-ethylpyrazol-4-yl)-6-fluoro-N-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]quinoline-4-carboxamide
SMILESCCn1cc(-c2cc(C(=O)N(C)Cc3nncn3C)c3cc(F)ccc3n2)cn1
InChIInChI=1S/C20H20FN7O/c1-4-28-10-13(9-23-28)18-8-16(15-7-14(21)5-6-17(15)24-18)20(29)26(2)11-19-25-22-12-27(19)3/h5-10,12H,4,11H2,1-3H3
InChIKeyWYUJQABWWJFXFS-UHFFFAOYSA-N
MW393.43 g/mol
LogP2.66
Rot. Bonds5

About 2-(1-ethylpyrazol-4-yl)-6-fluoro-N-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]quinoline-4-carboxamide

2-(1-ethylpyrazol-4-yl)-6-fluoro-N-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]quinoline-4-carboxamide (PubChem CID 46987975) has the molecular formula C20H20FN7O and a molecular weight of 393.43 g/mol. Its IUPAC name is 2-(1-ethylpyrazol-4-yl)-6-fluoro-N-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]quinoline-4-carboxamide.

Molecular Properties

Compound Name2-(1-ethylpyrazol-4-yl)-6-fluoro-N-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]quinoline-4-carboxamide
PubChem CID46987975
Molecular FormulaC20H20FN7O
Molecular Weight393.43 g/mol
Exact Mass393.17
IUPAC Name2-(1-ethylpyrazol-4-yl)-6-fluoro-N-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]quinoline-4-carboxamide
SMILESCCn1cc(-c2cc(C(=O)N(C)Cc3nncn3C)c3cc(F)ccc3n2)cn1
InChIInChI=1S/C20H20FN7O/c1-4-28-10-13(9-23-28)18-8-16(15-7-14(21)5-6-17(15)24-18)20(29)26(2)11-19-25-22-12-27(19)3/h5-10,12H,4,11H2,1-3H3
InChIKeyWYUJQABWWJFXFS-UHFFFAOYSA-N
XLogP2.66
TPSA81.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.43
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-(1-ethylpyrazol-4-yl)-7-fluoro-N-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]quinoline-4-carboxamide
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CID 45170761
2-(1-ethylpyrazol-4-yl)-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]quinoline-4-carboxamide
CID 31018668
N-[(1-ethylimidazol-2-yl)methyl]-7-fluoro-N-methyl-2-(2-methylpyrimidin-5-yl)quinoline-4-carboxamide
CID 46994840
2-(1-ethylpyrazol-4-yl)-N-[1-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]quinoline-4-carboxamide
CID 19518726
2-(1-ethylpyrazol-4-yl)quinoline-4-carbohydrazide
CID 7017788
N-ethyl-2-(1-ethylpyrazol-4-yl)quinoline-4-carboxamide
CID 19518786
N-[(4-chloro-1-methylpyrazol-5-yl)methyl]-2-(1-ethyl-3-methylpyrazol-4-yl)-N-methylquinoline-4-carboxamide
CID 19583231
2-(1-ethylpyrazol-4-yl)-N-(2-hydroxyphenyl)quinoline-4-carboxamide
CID 19518526
N-[4-chloro-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-2-(1-ethylpyrazol-4-yl)quinoline-4-carboxamide
CID 19518757
2-(1-ethylpyrazol-4-yl)-4-fluoropyridine
CID 102824444
N-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-2-(1-ethyl-3-methylpyrazol-4-yl)-N-methylquinoline-4-carboxamide
CID 17023573

Frequently Asked Questions

What is the IUPAC name of 2-(1-ethylpyrazol-4-yl)-6-fluoro-N-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]quinoline-4-carboxamide?
The IUPAC name of 2-(1-ethylpyrazol-4-yl)-6-fluoro-N-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]quinoline-4-carboxamide (CID 46987975) is 2-(1-ethylpyrazol-4-yl)-6-fluoro-N-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]quinoline-4-carboxamide.
What is the SMILES notation for 2-(1-ethylpyrazol-4-yl)-6-fluoro-N-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]quinoline-4-carboxamide?
The canonical SMILES for 2-(1-ethylpyrazol-4-yl)-6-fluoro-N-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]quinoline-4-carboxamide is CCn1cc(-c2cc(C(=O)N(C)Cc3nncn3C)c3cc(F)ccc3n2)cn1.
What is the InChIKey of 2-(1-ethylpyrazol-4-yl)-6-fluoro-N-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]quinoline-4-carboxamide?
The InChIKey is WYUJQABWWJFXFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN7O/c1-4-28-10-13(9-23-28)18-8-16(15-7-14(21)5-6-17(15)24-18)20(29)26(2)11-19-25-22-12-27(19)3/h5-10,12H,4,11H2,1-3H3.
What are the key properties of 2-(1-ethylpyrazol-4-yl)-6-fluoro-N-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]quinoline-4-carboxamide?
2-(1-ethylpyrazol-4-yl)-6-fluoro-N-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]quinoline-4-carboxamide has a molecular weight of 393.43 g/mol, XLogP of 2.66, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-ethylpyrazol-4-yl)-6-fluoro-N-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]quinoline-4-carboxamide is sourced from PubChem (CID 46987975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).