[1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate

C22H22ClFN4O3 — CID 55373712

IUPAC[1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate
SMILESCc1cc(C)n(-c2ccc(Cl)c(C(=O)OC(C)C(=O)N(C)Cc3cccc(F)c3)n2)n1
InChIInChI=1S/C22H22ClFN4O3/c1-13-10-14(2)28(26-13)19-9-8-18(23)20(25-19)22(30)31-15(3)21(29)27(4)12-16-6-5-7-17(24)11-16/h5-11,15H,12H2,1-4H3
InChIKeyYZIJKWHFZQXQMG-UHFFFAOYSA-N
MW444.89 g/mol
LogP3.88
Rot. Bonds6

About [1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate

[1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate (PubChem CID 55373712) has the molecular formula C22H22ClFN4O3 and a molecular weight of 444.89 g/mol. Its IUPAC name is [1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate.

Molecular Properties

Compound Name[1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate
PubChem CID55373712
Molecular FormulaC22H22ClFN4O3
Molecular Weight444.89 g/mol
Exact Mass444.14
IUPAC Name[1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate
SMILESCc1cc(C)n(-c2ccc(Cl)c(C(=O)OC(C)C(=O)N(C)Cc3cccc(F)c3)n2)n1
InChIInChI=1S/C22H22ClFN4O3/c1-13-10-14(2)28(26-13)19-9-8-18(23)20(25-19)22(30)31-15(3)21(29)27(4)12-16-6-5-7-17(24)11-16/h5-11,15H,12H2,1-4H3
InChIKeyYZIJKWHFZQXQMG-UHFFFAOYSA-N
XLogP3.88
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.89
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(Methylamino)-2-oxoethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate
CID 2108762
(2-Amino-2-oxoethyl) 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate
CID 2470048
[2-(2-Methylpiperidin-1-yl)-2-oxoethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate
CID 2998133
Ethyl 4-chloro-1-[6-[[4-chloro-5-(4-fluorophenyl)-2-methylpyrazol-3-yl]methyl]pyrimidin-4-yl]-3-methylpyrazole-5-carboxylate
CID 159232565
Ethyl 4-chloro-1-[6-[[5-(4-fluorophenyl)-1,4-dimethylpyrazol-3-yl]methyl]pyrimidin-4-yl]-3-methylpyrazole-5-carboxylate
CID 159974415
Ethyl 4-chloro-1-[6-[[4-chloro-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]methyl]pyrimidin-4-yl]-3-methylpyrazole-5-carboxylate
CID 160922996
Methyl 1-[4-[3-chloro-4-[(3-chloro-5-fluoro-2-pyridinyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]-5-methyl-2-pyridinyl]pyrazole-3-carboxylate
CID 165398340
ethyl 1-(3-chloro-2-pyridinyl)-3-[[methyl-[(Z)-[(methylideneamino)-[4-(trifluoromethyl)phenyl]methylidene]amino]amino]methyl]pyrazole-5-carboxylate
CID 167472697
[2-(3-Chloro-4-fluoroanilino)-2-oxoethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate
CID 2412955
[2-(3,4-Difluorophenyl)-2-oxoethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate
CID 2416263
[1-[(3,5-Dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxylate
CID 16603482
[2-[(2-Chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 6-pyrazol-1-ylpyridine-3-carboxylate
CID 18166851

Frequently Asked Questions

What is the IUPAC name of [1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate?
The IUPAC name of [1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate (CID 55373712) is [1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate.
What is the SMILES notation for [1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate?
The canonical SMILES for [1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate is Cc1cc(C)n(-c2ccc(Cl)c(C(=O)OC(C)C(=O)N(C)Cc3cccc(F)c3)n2)n1.
What is the InChIKey of [1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate?
The InChIKey is YZIJKWHFZQXQMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClFN4O3/c1-13-10-14(2)28(26-13)19-9-8-18(23)20(25-19)22(30)31-15(3)21(29)27(4)12-16-6-5-7-17(24)11-16/h5-11,15H,12H2,1-4H3.
What are the key properties of [1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate?
[1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate has a molecular weight of 444.89 g/mol, XLogP of 3.88, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate is sourced from PubChem (CID 55373712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).