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

C21H20ClFN4O3 — CID 55400648

IUPAC[2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate
SMILESCc1cc(C)n(-c2ccc(Cl)c(C(=O)OCC(=O)N(C)Cc3ccccc3F)n2)n1
InChIInChI=1S/C21H20ClFN4O3/c1-13-10-14(2)27(25-13)18-9-8-16(22)20(24-18)21(29)30-12-19(28)26(3)11-15-6-4-5-7-17(15)23/h4-10H,11-12H2,1-3H3
InChIKeyCENWQZIOTNYZOT-UHFFFAOYSA-N
MW430.87 g/mol
LogP3.49
Rot. Bonds6

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

[2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate (PubChem CID 55400648) has the molecular formula C21H20ClFN4O3 and a molecular weight of 430.87 g/mol. Its IUPAC name is [2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate.

Molecular Properties

Compound Name[2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate
PubChem CID55400648
Molecular FormulaC21H20ClFN4O3
Molecular Weight430.87 g/mol
Exact Mass430.12
IUPAC Name[2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate
SMILESCc1cc(C)n(-c2ccc(Cl)c(C(=O)OCC(=O)N(C)Cc3ccccc3F)n2)n1
InChIInChI=1S/C21H20ClFN4O3/c1-13-10-14(2)27(25-13)18-9-8-16(22)20(24-18)21(29)30-12-19(28)26(3)11-15-6-4-5-7-17(15)23/h4-10H,11-12H2,1-3H3
InChIKeyCENWQZIOTNYZOT-UHFFFAOYSA-N
XLogP3.49
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.87
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
methyl 3-chloro-6-(3,5-dimethyl-1H-pyrazol-1-yl)pyridine-2-carboxylate
CID 2028601
[2-(2-Methylpiperidin-1-yl)-2-oxoethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate
CID 2998133
[2-(4-Fluoro-2-nitroanilino)-2-oxoethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate
CID 4692420
methyl 1-(3-chloropyridin-2-yl)-3-{[6-(trifluoromethyl)pyridin-3-yl]methyl}-1H-pyrazole-5-carboxylate
CID 66587532
methyl 4-chloro-5-[1-(3-fluoro-2-pyridinyl)-4-methyl-3,6-dihydro-2H-pyridin-5-yl]-1-methylpyrazole-3-carboxylate
CID 118614943
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
Ethyl 2-[6-[[4-chloro-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]methyl]pyrimidin-4-yl]-5-methylpyrazole-3-carboxylate
CID 161747011
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

Frequently Asked Questions

What is the IUPAC name of [2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate?
The IUPAC name of [2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate (CID 55400648) is [2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate.
What is the SMILES notation for [2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate?
The canonical SMILES for [2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate is Cc1cc(C)n(-c2ccc(Cl)c(C(=O)OCC(=O)N(C)Cc3ccccc3F)n2)n1.
What is the InChIKey of [2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate?
The InChIKey is CENWQZIOTNYZOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClFN4O3/c1-13-10-14(2)27(25-13)18-9-8-16(22)20(24-18)21(29)30-12-19(28)26(3)11-15-6-4-5-7-17(15)23/h4-10H,11-12H2,1-3H3.
What are the key properties of [2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate?
[2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate has a molecular weight of 430.87 g/mol, XLogP of 3.49, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate is sourced from PubChem (CID 55400648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).