4-amino-2-(4-aminophenyl)-5-(2,6-difluorobenzoyl)-1H-pyrrole-3-carboxamide

C18H14F2N4O2 — CID 46224996

IUPAC4-amino-2-(4-aminophenyl)-5-(2,6-difluorobenzoyl)-1H-pyrrole-3-carboxamide
SMILESNC(=O)c1c(-c2ccc(N)cc2)[nH]c(C(=O)c2c(F)cccc2F)c1N
InChIInChI=1S/C18H14F2N4O2/c19-10-2-1-3-11(20)12(10)17(25)16-14(22)13(18(23)26)15(24-16)8-4-6-9(21)7-5-8/h1-7,24H,21-22H2,(H2,23,26)
InChIKeyVILUSURUWMRSKK-UHFFFAOYSA-N
MW356.33 g/mol
LogP2.45
Rot. Bonds4

About 4-amino-2-(4-aminophenyl)-5-(2,6-difluorobenzoyl)-1H-pyrrole-3-carboxamide

4-amino-2-(4-aminophenyl)-5-(2,6-difluorobenzoyl)-1H-pyrrole-3-carboxamide (PubChem CID 46224996) has the molecular formula C18H14F2N4O2 and a molecular weight of 356.33 g/mol. Its IUPAC name is 4-amino-2-(4-aminophenyl)-5-(2,6-difluorobenzoyl)-1H-pyrrole-3-carboxamide.

Molecular Properties

Compound Name4-amino-2-(4-aminophenyl)-5-(2,6-difluorobenzoyl)-1H-pyrrole-3-carboxamide
PubChem CID46224996
Molecular FormulaC18H14F2N4O2
Molecular Weight356.33 g/mol
Exact Mass356.11
IUPAC Name4-amino-2-(4-aminophenyl)-5-(2,6-difluorobenzoyl)-1H-pyrrole-3-carboxamide
SMILESNC(=O)c1c(-c2ccc(N)cc2)[nH]c(C(=O)c2c(F)cccc2F)c1N
InChIInChI=1S/C18H14F2N4O2/c19-10-2-1-3-11(20)12(10)17(25)16-14(22)13(18(23)26)15(24-16)8-4-6-9(21)7-5-8/h1-7,24H,21-22H2,(H2,23,26)
InChIKeyVILUSURUWMRSKK-UHFFFAOYSA-N
XLogP2.45
TPSA127.99 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.33
LogP ≤ 52.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2-(4-aminophenyl)-5-(2,6-difluorobenzoyl)-1H-pyrrole-3-carboxamide?
The IUPAC name of 4-amino-2-(4-aminophenyl)-5-(2,6-difluorobenzoyl)-1H-pyrrole-3-carboxamide (CID 46224996) is 4-amino-2-(4-aminophenyl)-5-(2,6-difluorobenzoyl)-1H-pyrrole-3-carboxamide.
What is the SMILES notation for 4-amino-2-(4-aminophenyl)-5-(2,6-difluorobenzoyl)-1H-pyrrole-3-carboxamide?
The canonical SMILES for 4-amino-2-(4-aminophenyl)-5-(2,6-difluorobenzoyl)-1H-pyrrole-3-carboxamide is NC(=O)c1c(-c2ccc(N)cc2)[nH]c(C(=O)c2c(F)cccc2F)c1N.
What is the InChIKey of 4-amino-2-(4-aminophenyl)-5-(2,6-difluorobenzoyl)-1H-pyrrole-3-carboxamide?
The InChIKey is VILUSURUWMRSKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F2N4O2/c19-10-2-1-3-11(20)12(10)17(25)16-14(22)13(18(23)26)15(24-16)8-4-6-9(21)7-5-8/h1-7,24H,21-22H2,(H2,23,26).
What are the key properties of 4-amino-2-(4-aminophenyl)-5-(2,6-difluorobenzoyl)-1H-pyrrole-3-carboxamide?
4-amino-2-(4-aminophenyl)-5-(2,6-difluorobenzoyl)-1H-pyrrole-3-carboxamide has a molecular weight of 356.33 g/mol, XLogP of 2.45, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-(4-aminophenyl)-5-(2,6-difluorobenzoyl)-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 46224996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).