4-bromo-N-[[3-[(6-bromobenzimidazol-1-yl)methyl]phenyl]methyl]-1H-pyrrole-2-carboxamide

C20H16Br2N4O — CID 155562566

IUPAC4-bromo-N-[[3-[(6-bromobenzimidazol-1-yl)methyl]phenyl]methyl]-1H-pyrrole-2-carboxamide
SMILESO=C(NCc1cccc(Cn2cnc3ccc(Br)cc32)c1)c1cc(Br)c[nH]1
InChIInChI=1S/C20H16Br2N4O/c21-15-4-5-17-19(8-15)26(12-25-17)11-14-3-1-2-13(6-14)9-24-20(27)18-7-16(22)10-23-18/h1-8,10,12,23H,9,11H2,(H,24,27)
InChIKeyYHFJUHWWXLJOND-UHFFFAOYSA-N
MW488.18 g/mol
LogP4.87
Rot. Bonds5

About 4-bromo-N-[[3-[(6-bromobenzimidazol-1-yl)methyl]phenyl]methyl]-1H-pyrrole-2-carboxamide

4-bromo-N-[[3-[(6-bromobenzimidazol-1-yl)methyl]phenyl]methyl]-1H-pyrrole-2-carboxamide (PubChem CID 155562566) has the molecular formula C20H16Br2N4O and a molecular weight of 488.18 g/mol. Its IUPAC name is 4-bromo-N-[[3-[(6-bromobenzimidazol-1-yl)methyl]phenyl]methyl]-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-bromo-N-[[3-[(6-bromobenzimidazol-1-yl)methyl]phenyl]methyl]-1H-pyrrole-2-carboxamide
PubChem CID155562566
Molecular FormulaC20H16Br2N4O
Molecular Weight488.18 g/mol
Exact Mass485.97
IUPAC Name4-bromo-N-[[3-[(6-bromobenzimidazol-1-yl)methyl]phenyl]methyl]-1H-pyrrole-2-carboxamide
SMILESO=C(NCc1cccc(Cn2cnc3ccc(Br)cc32)c1)c1cc(Br)c[nH]1
InChIInChI=1S/C20H16Br2N4O/c21-15-4-5-17-19(8-15)26(12-25-17)11-14-3-1-2-13(6-14)9-24-20(27)18-7-16(22)10-23-18/h1-8,10,12,23H,9,11H2,(H,24,27)
InChIKeyYHFJUHWWXLJOND-UHFFFAOYSA-N
XLogP4.87
TPSA62.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.18
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[[3-[(6-bromobenzimidazol-1-yl)methyl]phenyl]methyl]-1H-pyrrole-2-carboxamide?
The IUPAC name of 4-bromo-N-[[3-[(6-bromobenzimidazol-1-yl)methyl]phenyl]methyl]-1H-pyrrole-2-carboxamide (CID 155562566) is 4-bromo-N-[[3-[(6-bromobenzimidazol-1-yl)methyl]phenyl]methyl]-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 4-bromo-N-[[3-[(6-bromobenzimidazol-1-yl)methyl]phenyl]methyl]-1H-pyrrole-2-carboxamide?
The canonical SMILES for 4-bromo-N-[[3-[(6-bromobenzimidazol-1-yl)methyl]phenyl]methyl]-1H-pyrrole-2-carboxamide is O=C(NCc1cccc(Cn2cnc3ccc(Br)cc32)c1)c1cc(Br)c[nH]1.
What is the InChIKey of 4-bromo-N-[[3-[(6-bromobenzimidazol-1-yl)methyl]phenyl]methyl]-1H-pyrrole-2-carboxamide?
The InChIKey is YHFJUHWWXLJOND-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16Br2N4O/c21-15-4-5-17-19(8-15)26(12-25-17)11-14-3-1-2-13(6-14)9-24-20(27)18-7-16(22)10-23-18/h1-8,10,12,23H,9,11H2,(H,24,27).
What are the key properties of 4-bromo-N-[[3-[(6-bromobenzimidazol-1-yl)methyl]phenyl]methyl]-1H-pyrrole-2-carboxamide?
4-bromo-N-[[3-[(6-bromobenzimidazol-1-yl)methyl]phenyl]methyl]-1H-pyrrole-2-carboxamide has a molecular weight of 488.18 g/mol, XLogP of 4.87, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[[3-[(6-bromobenzimidazol-1-yl)methyl]phenyl]methyl]-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 155562566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).