methyl 4-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-1-(4-fluorophenyl)pyrrolo[3,2-b]pyrrole-5-carboxylate

C23H19ClFN3O4 — CID 3231588

IUPACmethyl 4-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-1-(4-fluorophenyl)pyrrolo[3,2-b]pyrrole-5-carboxylate
SMILESCOC(=O)c1cc2c(ccn2-c2ccc(F)cc2)n1CC(=O)Nc1cc(Cl)ccc1OC
InChIInChI=1S/C23H19ClFN3O4/c1-31-21-8-3-14(24)11-17(21)26-22(29)13-28-18-9-10-27(16-6-4-15(25)5-7-16)19(18)12-20(28)23(30)32-2/h3-12H,13H2,1-2H3,(H,26,29)
InChIKeyPBQJYVLPVRMOKP-UHFFFAOYSA-N
MW455.87 g/mol
LogP4.66
Rot. Bonds6

About methyl 4-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-1-(4-fluorophenyl)pyrrolo[3,2-b]pyrrole-5-carboxylate

methyl 4-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-1-(4-fluorophenyl)pyrrolo[3,2-b]pyrrole-5-carboxylate (PubChem CID 3231588) has the molecular formula C23H19ClFN3O4 and a molecular weight of 455.87 g/mol. Its IUPAC name is methyl 4-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-1-(4-fluorophenyl)pyrrolo[3,2-b]pyrrole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-1-(4-fluorophenyl)pyrrolo[3,2-b]pyrrole-5-carboxylate
PubChem CID3231588
Molecular FormulaC23H19ClFN3O4
Molecular Weight455.87 g/mol
Exact Mass455.10
IUPAC Namemethyl 4-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-1-(4-fluorophenyl)pyrrolo[3,2-b]pyrrole-5-carboxylate
SMILESCOC(=O)c1cc2c(ccn2-c2ccc(F)cc2)n1CC(=O)Nc1cc(Cl)ccc1OC
InChIInChI=1S/C23H19ClFN3O4/c1-31-21-8-3-14(24)11-17(21)26-22(29)13-28-18-9-10-27(16-6-4-15(25)5-7-16)19(18)12-20(28)23(30)32-2/h3-12H,13H2,1-2H3,(H,26,29)
InChIKeyPBQJYVLPVRMOKP-UHFFFAOYSA-N
XLogP4.66
TPSA74.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.87
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-1-(4-fluorophenyl)pyrrolo[3,2-b]pyrrole-5-carboxylate with MolForge

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Related Compounds

ethyl 4-[2-(2,5-diethoxyanilino)-2-oxoethyl]-1-(4-fluorophenyl)pyrrolo[3,2-b]pyrrole-5-carboxylate
CID 1449746
ethyl 4-[2-(2,3-dimethylanilino)-2-oxoethyl]-1-(4-fluorophenyl)pyrrolo[3,2-b]pyrrole-5-carboxylate
CID 1449731
N-(5-chloro-2-methoxyphenyl)-2-(6-fluoro-4-oxoquinolin-1-yl)acetamide
CID 100743429
ethyl 1-(4-fluorophenyl)-4-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]pyrrolo[3,2-b]pyrrole-5-carboxylate
CID 3231603
methyl 4-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-1-(4-fluorophenyl)pyrrolo[3,2-b]pyrrole-5-carboxylate
CID 1449849
N-(5-chloro-2-methoxyphenyl)-2-[3-[(4-fluorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetamide
CID 46922656
2-[(3aS,6aS)-5-(4-fluorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(5-chloro-2-methoxyphenyl)acetamide
CID 98203770
2-chloro-N-(5-chloro-2-methoxyphenyl)acetamide
CID 776663
N-(5-chloro-2-methoxyphenyl)-2-[3-(3,5-difluorophenyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetamide
CID 46924072
methyl 5-[[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]amino]-2,4-difluorobenzoate
CID 47024991
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 2-chloro-5-fluorobenzoate
CID 71823508
N-(5-chloro-2-methoxyphenyl)-2-(2-oxo-1,3-benzothiazol-3-yl)acetamide
CID 752445

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-1-(4-fluorophenyl)pyrrolo[3,2-b]pyrrole-5-carboxylate?
The IUPAC name of methyl 4-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-1-(4-fluorophenyl)pyrrolo[3,2-b]pyrrole-5-carboxylate (CID 3231588) is methyl 4-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-1-(4-fluorophenyl)pyrrolo[3,2-b]pyrrole-5-carboxylate.
What is the SMILES notation for methyl 4-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-1-(4-fluorophenyl)pyrrolo[3,2-b]pyrrole-5-carboxylate?
The canonical SMILES for methyl 4-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-1-(4-fluorophenyl)pyrrolo[3,2-b]pyrrole-5-carboxylate is COC(=O)c1cc2c(ccn2-c2ccc(F)cc2)n1CC(=O)Nc1cc(Cl)ccc1OC.
What is the InChIKey of methyl 4-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-1-(4-fluorophenyl)pyrrolo[3,2-b]pyrrole-5-carboxylate?
The InChIKey is PBQJYVLPVRMOKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClFN3O4/c1-31-21-8-3-14(24)11-17(21)26-22(29)13-28-18-9-10-27(16-6-4-15(25)5-7-16)19(18)12-20(28)23(30)32-2/h3-12H,13H2,1-2H3,(H,26,29).
What are the key properties of methyl 4-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-1-(4-fluorophenyl)pyrrolo[3,2-b]pyrrole-5-carboxylate?
methyl 4-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-1-(4-fluorophenyl)pyrrolo[3,2-b]pyrrole-5-carboxylate has a molecular weight of 455.87 g/mol, XLogP of 4.66, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-1-(4-fluorophenyl)pyrrolo[3,2-b]pyrrole-5-carboxylate is sourced from PubChem (CID 3231588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).