methyl 3-amino-1-[3-[(2-chloro-4,5-difluorobenzoyl)amino]phenyl]-4-cyanopyrrole-2-carboxylate

C20H13ClF2N4O3 — CID 168547936

IUPACmethyl 3-amino-1-[3-[(2-chloro-4,5-difluorobenzoyl)amino]phenyl]-4-cyanopyrrole-2-carboxylate
SMILESCOC(=O)c1c(N)c(C#N)cn1-c1cccc(NC(=O)c2cc(F)c(F)cc2Cl)c1
InChIInChI=1S/C20H13ClF2N4O3/c1-30-20(29)18-17(25)10(8-24)9-27(18)12-4-2-3-11(5-12)26-19(28)13-6-15(22)16(23)7-14(13)21/h2-7,9H,25H2,1H3,(H,26,28)
InChIKeyFXUHDLNBFDTOCL-UHFFFAOYSA-N
MW430.80 g/mol
LogP3.90
Rot. Bonds4

About methyl 3-amino-1-[3-[(2-chloro-4,5-difluorobenzoyl)amino]phenyl]-4-cyanopyrrole-2-carboxylate

methyl 3-amino-1-[3-[(2-chloro-4,5-difluorobenzoyl)amino]phenyl]-4-cyanopyrrole-2-carboxylate (PubChem CID 168547936) has the molecular formula C20H13ClF2N4O3 and a molecular weight of 430.80 g/mol. Its IUPAC name is methyl 3-amino-1-[3-[(2-chloro-4,5-difluorobenzoyl)amino]phenyl]-4-cyanopyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-1-[3-[(2-chloro-4,5-difluorobenzoyl)amino]phenyl]-4-cyanopyrrole-2-carboxylate
PubChem CID168547936
Molecular FormulaC20H13ClF2N4O3
Molecular Weight430.80 g/mol
Exact Mass430.06
IUPAC Namemethyl 3-amino-1-[3-[(2-chloro-4,5-difluorobenzoyl)amino]phenyl]-4-cyanopyrrole-2-carboxylate
SMILESCOC(=O)c1c(N)c(C#N)cn1-c1cccc(NC(=O)c2cc(F)c(F)cc2Cl)c1
InChIInChI=1S/C20H13ClF2N4O3/c1-30-20(29)18-17(25)10(8-24)9-27(18)12-4-2-3-11(5-12)26-19(28)13-6-15(22)16(23)7-14(13)21/h2-7,9H,25H2,1H3,(H,26,28)
InChIKeyFXUHDLNBFDTOCL-UHFFFAOYSA-N
XLogP3.90
TPSA110.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.80
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

methyl 3-amino-1-(2-chloro-6-fluorophenyl)-4-cyanopyrrole-2-carboxylate
CID 168545638
methyl 1-(3-acetylphenyl)-3-amino-4-cyanopyrrole-2-carboxylate
CID 168550440
methyl 3-amino-4-cyano-1-[3-(pentanoylamino)phenyl]pyrrole-2-carboxylate
CID 168548620
methyl 3-amino-4-cyano-1-[3-(4-fluoro-3-methoxycarbonylphenyl)phenyl]pyrrole-2-carboxylate
CID 168547668
methyl 3-amino-1-[4-chloro-3-(ethylcarbamoyl)phenyl]-4-cyanopyrrole-2-carboxylate
CID 168546286
methyl 3-amino-1-[4-(3-chloro-2-fluorophenoxy)-3-fluorophenyl]-4-cyanopyrrole-2-carboxylate
CID 168547089
methyl 3-amino-1-[2-[(3-chloro-4-methylphenyl)carbamoyl]phenyl]-4-cyanopyrrole-2-carboxylate
CID 168548560
methyl 1-(4-acetamido-3-chloro-5-fluorophenyl)-3-amino-4-cyanopyrrole-2-carboxylate
CID 168547115
methyl 3-amino-4-cyano-1-[3-[(4-phenoxyphenyl)carbamoyl]phenyl]pyrrole-2-carboxylate
CID 168550437
methyl 3-amino-4-cyano-1-[3-[(2,6-dimethylphenyl)carbamoyl]phenyl]pyrrole-2-carboxylate
CID 168546550
methyl 3-amino-4-cyano-1-[4-[(4-fluorophenyl)carbamoyl]phenyl]pyrrole-2-carboxylate
CID 168546015
methyl 3-amino-4-cyano-1-[2-[(2,6-dichlorophenyl)carbamoyl]phenyl]pyrrole-2-carboxylate
CID 168547944

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-1-[3-[(2-chloro-4,5-difluorobenzoyl)amino]phenyl]-4-cyanopyrrole-2-carboxylate?
The IUPAC name of methyl 3-amino-1-[3-[(2-chloro-4,5-difluorobenzoyl)amino]phenyl]-4-cyanopyrrole-2-carboxylate (CID 168547936) is methyl 3-amino-1-[3-[(2-chloro-4,5-difluorobenzoyl)amino]phenyl]-4-cyanopyrrole-2-carboxylate.
What is the SMILES notation for methyl 3-amino-1-[3-[(2-chloro-4,5-difluorobenzoyl)amino]phenyl]-4-cyanopyrrole-2-carboxylate?
The canonical SMILES for methyl 3-amino-1-[3-[(2-chloro-4,5-difluorobenzoyl)amino]phenyl]-4-cyanopyrrole-2-carboxylate is COC(=O)c1c(N)c(C#N)cn1-c1cccc(NC(=O)c2cc(F)c(F)cc2Cl)c1.
What is the InChIKey of methyl 3-amino-1-[3-[(2-chloro-4,5-difluorobenzoyl)amino]phenyl]-4-cyanopyrrole-2-carboxylate?
The InChIKey is FXUHDLNBFDTOCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClF2N4O3/c1-30-20(29)18-17(25)10(8-24)9-27(18)12-4-2-3-11(5-12)26-19(28)13-6-15(22)16(23)7-14(13)21/h2-7,9H,25H2,1H3,(H,26,28).
What are the key properties of methyl 3-amino-1-[3-[(2-chloro-4,5-difluorobenzoyl)amino]phenyl]-4-cyanopyrrole-2-carboxylate?
methyl 3-amino-1-[3-[(2-chloro-4,5-difluorobenzoyl)amino]phenyl]-4-cyanopyrrole-2-carboxylate has a molecular weight of 430.80 g/mol, XLogP of 3.90, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-1-[3-[(2-chloro-4,5-difluorobenzoyl)amino]phenyl]-4-cyanopyrrole-2-carboxylate is sourced from PubChem (CID 168547936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).