[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate

C20H17ClFN3O3 — CID 3940517

IUPAC[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate
SMILESCc1cc(C(=O)OCC(=O)Nc2cccnc2Cl)c(C)n1-c1ccc(F)cc1
InChIInChI=1S/C20H17ClFN3O3/c1-12-10-16(13(2)25(12)15-7-5-14(22)6-8-15)20(27)28-11-18(26)24-17-4-3-9-23-19(17)21/h3-10H,11H2,1-2H3,(H,24,26)
InChIKeyMFAQEMOCLREGRL-UHFFFAOYSA-N
MW401.83 g/mol
LogP4.08
Rot. Bonds5

About [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate

[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate (PubChem CID 3940517) has the molecular formula C20H17ClFN3O3 and a molecular weight of 401.83 g/mol. Its IUPAC name is [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate.

Molecular Properties

Compound Name[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate
PubChem CID3940517
Molecular FormulaC20H17ClFN3O3
Molecular Weight401.83 g/mol
Exact Mass401.09
IUPAC Name[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate
SMILESCc1cc(C(=O)OCC(=O)Nc2cccnc2Cl)c(C)n1-c1ccc(F)cc1
InChIInChI=1S/C20H17ClFN3O3/c1-12-10-16(13(2)25(12)15-7-5-14(22)6-8-15)20(27)28-11-18(26)24-17-4-3-9-23-19(17)21/h3-10H,11H2,1-2H3,(H,24,26)
InChIKeyMFAQEMOCLREGRL-UHFFFAOYSA-N
XLogP4.08
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.83
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

{[(4-Fluorophenyl)methyl]carbamoyl}methyl 2-chloropyridine-3-carboxylate
CID 2099259
[Phenyl(propan-2-yl)carbamoyl]methyl 2-chloropyridine-3-carboxylate
CID 2371306
[2-[(2-Chloropyridin-3-yl)amino]-2-oxoethyl] 3,5-difluorobenzoate
CID 2571647
[2-(4-Fluoroanilino)-2-oxoethyl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate
CID 8672444
Nicotinic acid (3-chloro-phenylcarbamoyl)-methyl ester
CID 653526
2-[1-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-2,5-dimethyl-1H-pyrrol-3-yl]-2-oxoethyl 2-chloropyridine-3-carboxylate
CID 2121140
[2-Oxo-2-(4-piperidin-1-ylanilino)ethyl] 2-chloropyridine-3-carboxylate
CID 2365011
[2-(2,6-Difluoroanilino)-2-oxoethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate
CID 2367818
{[4-(Morpholin-4-yl)phenyl]carbamoyl}methyl 6-chloropyridine-3-carboxylate
CID 2417505
[2-(2-Fluoroanilino)-2-oxoethyl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate
CID 8672525
[2-[(2-Chloropyridin-3-yl)amino]-2-oxoethyl] 3-fluorobenzoate
CID 2092342
[2-[(4-Fluorophenyl)methylamino]-2-oxoethyl] 6-chloropyridine-3-carboxylate
CID 2100173

Frequently Asked Questions

What is the IUPAC name of [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate?
The IUPAC name of [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate (CID 3940517) is [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate.
What is the SMILES notation for [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate?
The canonical SMILES for [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate is Cc1cc(C(=O)OCC(=O)Nc2cccnc2Cl)c(C)n1-c1ccc(F)cc1.
What is the InChIKey of [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate?
The InChIKey is MFAQEMOCLREGRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClFN3O3/c1-12-10-16(13(2)25(12)15-7-5-14(22)6-8-15)20(27)28-11-18(26)24-17-4-3-9-23-19(17)21/h3-10H,11H2,1-2H3,(H,24,26).
What are the key properties of [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate?
[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate has a molecular weight of 401.83 g/mol, XLogP of 4.08, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate is sourced from PubChem (CID 3940517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).