N-[3-(2-amino-1H-imidazol-5-yl)propyl]-4,5-dibromo-1-(4-bromophenyl)pyrrole-2-carboxamide

C17H16Br3N5O — CID 25195271

IUPACN-[3-(2-amino-1H-imidazol-5-yl)propyl]-4,5-dibromo-1-(4-bromophenyl)pyrrole-2-carboxamide
SMILESNc1ncc(CCCNC(=O)c2cc(Br)c(Br)n2-c2ccc(Br)cc2)[nH]1
InChIInChI=1S/C17H16Br3N5O/c18-10-3-5-12(6-4-10)25-14(8-13(19)15(25)20)16(26)22-7-1-2-11-9-23-17(21)24-11/h3-6,8-9H,1-2,7H2,(H,22,26)(H3,21,23,24)
InChIKeyCGRIZHNPROGCHS-UHFFFAOYSA-N
MW546.06 g/mol
LogP4.43
Rot. Bonds6

About N-[3-(2-amino-1H-imidazol-5-yl)propyl]-4,5-dibromo-1-(4-bromophenyl)pyrrole-2-carboxamide

N-[3-(2-amino-1H-imidazol-5-yl)propyl]-4,5-dibromo-1-(4-bromophenyl)pyrrole-2-carboxamide (PubChem CID 25195271) has the molecular formula C17H16Br3N5O and a molecular weight of 546.06 g/mol. Its IUPAC name is N-[3-(2-amino-1H-imidazol-5-yl)propyl]-4,5-dibromo-1-(4-bromophenyl)pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[3-(2-amino-1H-imidazol-5-yl)propyl]-4,5-dibromo-1-(4-bromophenyl)pyrrole-2-carboxamide
PubChem CID25195271
Molecular FormulaC17H16Br3N5O
Molecular Weight546.06 g/mol
Exact Mass542.89
IUPAC NameN-[3-(2-amino-1H-imidazol-5-yl)propyl]-4,5-dibromo-1-(4-bromophenyl)pyrrole-2-carboxamide
SMILESNc1ncc(CCCNC(=O)c2cc(Br)c(Br)n2-c2ccc(Br)cc2)[nH]1
InChIInChI=1S/C17H16Br3N5O/c18-10-3-5-12(6-4-10)25-14(8-13(19)15(25)20)16(26)22-7-1-2-11-9-23-17(21)24-11/h3-6,8-9H,1-2,7H2,(H,22,26)(H3,21,23,24)
InChIKeyCGRIZHNPROGCHS-UHFFFAOYSA-N
XLogP4.43
TPSA88.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.06
LogP ≤ 54.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-(2-amino-1H-imidazol-5-yl)propyl]-4,5-dibromo-1-(4-bromophenyl)pyrrole-2-carboxamide?
The IUPAC name of N-[3-(2-amino-1H-imidazol-5-yl)propyl]-4,5-dibromo-1-(4-bromophenyl)pyrrole-2-carboxamide (CID 25195271) is N-[3-(2-amino-1H-imidazol-5-yl)propyl]-4,5-dibromo-1-(4-bromophenyl)pyrrole-2-carboxamide.
What is the SMILES notation for N-[3-(2-amino-1H-imidazol-5-yl)propyl]-4,5-dibromo-1-(4-bromophenyl)pyrrole-2-carboxamide?
The canonical SMILES for N-[3-(2-amino-1H-imidazol-5-yl)propyl]-4,5-dibromo-1-(4-bromophenyl)pyrrole-2-carboxamide is Nc1ncc(CCCNC(=O)c2cc(Br)c(Br)n2-c2ccc(Br)cc2)[nH]1.
What is the InChIKey of N-[3-(2-amino-1H-imidazol-5-yl)propyl]-4,5-dibromo-1-(4-bromophenyl)pyrrole-2-carboxamide?
The InChIKey is CGRIZHNPROGCHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16Br3N5O/c18-10-3-5-12(6-4-10)25-14(8-13(19)15(25)20)16(26)22-7-1-2-11-9-23-17(21)24-11/h3-6,8-9H,1-2,7H2,(H,22,26)(H3,21,23,24).
What are the key properties of N-[3-(2-amino-1H-imidazol-5-yl)propyl]-4,5-dibromo-1-(4-bromophenyl)pyrrole-2-carboxamide?
N-[3-(2-amino-1H-imidazol-5-yl)propyl]-4,5-dibromo-1-(4-bromophenyl)pyrrole-2-carboxamide has a molecular weight of 546.06 g/mol, XLogP of 4.43, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-amino-1H-imidazol-5-yl)propyl]-4,5-dibromo-1-(4-bromophenyl)pyrrole-2-carboxamide is sourced from PubChem (CID 25195271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).