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

C22H22ClFN4O3 — CID 55400875

IUPAC[2-[ethyl-[(3-fluorophenyl)methyl]amino]-2-oxoethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate
SMILESCCN(Cc1cccc(F)c1)C(=O)COC(=O)c1nc(-n2nc(C)cc2C)ccc1Cl
InChIInChI=1S/C22H22ClFN4O3/c1-4-27(12-16-6-5-7-17(24)11-16)20(29)13-31-22(30)21-18(23)8-9-19(25-21)28-15(3)10-14(2)26-28/h5-11H,4,12-13H2,1-3H3
InChIKeyPFXHXPOOXUPNHY-UHFFFAOYSA-N
MW444.89 g/mol
LogP3.88
Rot. Bonds7

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

[2-[ethyl-[(3-fluorophenyl)methyl]amino]-2-oxoethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate (PubChem CID 55400875) has the molecular formula C22H22ClFN4O3 and a molecular weight of 444.89 g/mol. Its IUPAC name is [2-[ethyl-[(3-fluorophenyl)methyl]amino]-2-oxoethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate.

Molecular Properties

Compound Name[2-[ethyl-[(3-fluorophenyl)methyl]amino]-2-oxoethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate
PubChem CID55400875
Molecular FormulaC22H22ClFN4O3
Molecular Weight444.89 g/mol
Exact Mass444.14
IUPAC Name[2-[ethyl-[(3-fluorophenyl)methyl]amino]-2-oxoethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate
SMILESCCN(Cc1cccc(F)c1)C(=O)COC(=O)c1nc(-n2nc(C)cc2C)ccc1Cl
InChIInChI=1S/C22H22ClFN4O3/c1-4-27(12-16-6-5-7-17(24)11-16)20(29)13-31-22(30)21-18(23)8-9-19(25-21)28-15(3)10-14(2)26-28/h5-11H,4,12-13H2,1-3H3
InChIKeyPFXHXPOOXUPNHY-UHFFFAOYSA-N
XLogP3.88
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
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
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-[ethyl-[(3-fluorophenyl)methyl]amino]-2-oxoethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate?
The IUPAC name of [2-[ethyl-[(3-fluorophenyl)methyl]amino]-2-oxoethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate (CID 55400875) is [2-[ethyl-[(3-fluorophenyl)methyl]amino]-2-oxoethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate.
What is the SMILES notation for [2-[ethyl-[(3-fluorophenyl)methyl]amino]-2-oxoethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate?
The canonical SMILES for [2-[ethyl-[(3-fluorophenyl)methyl]amino]-2-oxoethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate is CCN(Cc1cccc(F)c1)C(=O)COC(=O)c1nc(-n2nc(C)cc2C)ccc1Cl.
What is the InChIKey of [2-[ethyl-[(3-fluorophenyl)methyl]amino]-2-oxoethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate?
The InChIKey is PFXHXPOOXUPNHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClFN4O3/c1-4-27(12-16-6-5-7-17(24)11-16)20(29)13-31-22(30)21-18(23)8-9-19(25-21)28-15(3)10-14(2)26-28/h5-11H,4,12-13H2,1-3H3.
What are the key properties of [2-[ethyl-[(3-fluorophenyl)methyl]amino]-2-oxoethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate?
[2-[ethyl-[(3-fluorophenyl)methyl]amino]-2-oxoethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate has a molecular weight of 444.89 g/mol, XLogP of 3.88, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[ethyl-[(3-fluorophenyl)methyl]amino]-2-oxoethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate is sourced from PubChem (CID 55400875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).