N-[(4-bromo-2-fluorophenyl)methyl]-2-(1H-indazol-3-yl)-3H-benzimidazole-5-carboxamide

C22H15BrFN5O — CID 135750768

IUPACN-[(4-bromo-2-fluorophenyl)methyl]-2-(1H-indazol-3-yl)-3H-benzimidazole-5-carboxamide
SMILESO=C(NCc1ccc(Br)cc1F)c1ccc2nc(-c3n[nH]c4ccccc34)[nH]c2c1
InChIInChI=1S/C22H15BrFN5O/c23-14-7-5-13(16(24)10-14)11-25-22(30)12-6-8-18-19(9-12)27-21(26-18)20-15-3-1-2-4-17(15)28-29-20/h1-10H,11H2,(H,25,30)(H,26,27)(H,28,29)
InChIKeyHFYKGVBEDSFCHC-UHFFFAOYSA-N
MW464.30 g/mol
LogP4.94
Rot. Bonds4

About N-[(4-bromo-2-fluorophenyl)methyl]-2-(1H-indazol-3-yl)-3H-benzimidazole-5-carboxamide

N-[(4-bromo-2-fluorophenyl)methyl]-2-(1H-indazol-3-yl)-3H-benzimidazole-5-carboxamide (PubChem CID 135750768) has the molecular formula C22H15BrFN5O and a molecular weight of 464.30 g/mol. Its IUPAC name is N-[(4-bromo-2-fluorophenyl)methyl]-2-(1H-indazol-3-yl)-3H-benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-[(4-bromo-2-fluorophenyl)methyl]-2-(1H-indazol-3-yl)-3H-benzimidazole-5-carboxamide
PubChem CID135750768
Molecular FormulaC22H15BrFN5O
Molecular Weight464.30 g/mol
Exact Mass463.04
IUPAC NameN-[(4-bromo-2-fluorophenyl)methyl]-2-(1H-indazol-3-yl)-3H-benzimidazole-5-carboxamide
SMILESO=C(NCc1ccc(Br)cc1F)c1ccc2nc(-c3n[nH]c4ccccc34)[nH]c2c1
InChIInChI=1S/C22H15BrFN5O/c23-14-7-5-13(16(24)10-14)11-25-22(30)12-6-8-18-19(9-12)27-21(26-18)20-15-3-1-2-4-17(15)28-29-20/h1-10H,11H2,(H,25,30)(H,26,27)(H,28,29)
InChIKeyHFYKGVBEDSFCHC-UHFFFAOYSA-N
XLogP4.94
TPSA86.46 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.30
LogP ≤ 54.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-2-fluorophenyl)methyl]-2-(1H-indazol-3-yl)-3H-benzimidazole-5-carboxamide?
The IUPAC name of N-[(4-bromo-2-fluorophenyl)methyl]-2-(1H-indazol-3-yl)-3H-benzimidazole-5-carboxamide (CID 135750768) is N-[(4-bromo-2-fluorophenyl)methyl]-2-(1H-indazol-3-yl)-3H-benzimidazole-5-carboxamide.
What is the SMILES notation for N-[(4-bromo-2-fluorophenyl)methyl]-2-(1H-indazol-3-yl)-3H-benzimidazole-5-carboxamide?
The canonical SMILES for N-[(4-bromo-2-fluorophenyl)methyl]-2-(1H-indazol-3-yl)-3H-benzimidazole-5-carboxamide is O=C(NCc1ccc(Br)cc1F)c1ccc2nc(-c3n[nH]c4ccccc34)[nH]c2c1.
What is the InChIKey of N-[(4-bromo-2-fluorophenyl)methyl]-2-(1H-indazol-3-yl)-3H-benzimidazole-5-carboxamide?
The InChIKey is HFYKGVBEDSFCHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15BrFN5O/c23-14-7-5-13(16(24)10-14)11-25-22(30)12-6-8-18-19(9-12)27-21(26-18)20-15-3-1-2-4-17(15)28-29-20/h1-10H,11H2,(H,25,30)(H,26,27)(H,28,29).
What are the key properties of N-[(4-bromo-2-fluorophenyl)methyl]-2-(1H-indazol-3-yl)-3H-benzimidazole-5-carboxamide?
N-[(4-bromo-2-fluorophenyl)methyl]-2-(1H-indazol-3-yl)-3H-benzimidazole-5-carboxamide has a molecular weight of 464.30 g/mol, XLogP of 4.94, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-2-fluorophenyl)methyl]-2-(1H-indazol-3-yl)-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 135750768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).