2-(4-bromo-3-fluorophenyl)-6-chloro-5-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-1H-benzimidazole-4,7-dione

C17H12BrClFN3O4 — CID 165129343

IUPAC2-(4-bromo-3-fluorophenyl)-6-chloro-5-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-1H-benzimidazole-4,7-dione
SMILESO=C1C(N2C[C@H](O)[C@@H](O)C2)=C(Cl)C(=O)c2[nH]c(-c3ccc(Br)c(F)c3)nc21
InChIInChI=1S/C17H12BrClFN3O4/c18-7-2-1-6(3-8(7)20)17-21-12-13(22-17)16(27)14(11(19)15(12)26)23-4-9(24)10(25)5-23/h1-3,9-10,24-25H,4-5H2,(H,21,22)/t9-,10-/m0/s1
InChIKeyUWVJKHLTNAXIST-UWVGGRQHSA-N
MW456.66 g/mol
LogP1.85
Rot. Bonds2

About 2-(4-bromo-3-fluorophenyl)-6-chloro-5-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-1H-benzimidazole-4,7-dione

2-(4-bromo-3-fluorophenyl)-6-chloro-5-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-1H-benzimidazole-4,7-dione (PubChem CID 165129343) has the molecular formula C17H12BrClFN3O4 and a molecular weight of 456.66 g/mol. Its IUPAC name is 2-(4-bromo-3-fluorophenyl)-6-chloro-5-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-1H-benzimidazole-4,7-dione.

Molecular Properties

Compound Name2-(4-bromo-3-fluorophenyl)-6-chloro-5-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-1H-benzimidazole-4,7-dione
PubChem CID165129343
Molecular FormulaC17H12BrClFN3O4
Molecular Weight456.66 g/mol
Exact Mass454.97
IUPAC Name2-(4-bromo-3-fluorophenyl)-6-chloro-5-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-1H-benzimidazole-4,7-dione
SMILESO=C1C(N2C[C@H](O)[C@@H](O)C2)=C(Cl)C(=O)c2[nH]c(-c3ccc(Br)c(F)c3)nc21
InChIInChI=1S/C17H12BrClFN3O4/c18-7-2-1-6(3-8(7)20)17-21-12-13(22-17)16(27)14(11(19)15(12)26)23-4-9(24)10(25)5-23/h1-3,9-10,24-25H,4-5H2,(H,21,22)/t9-,10-/m0/s1
InChIKeyUWVJKHLTNAXIST-UWVGGRQHSA-N
XLogP1.85
TPSA106.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.66
LogP ≤ 51.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}

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Related Compounds

5,6-dichloro-2-[3-fluoro-4-(trifluoromethyl)phenyl]-1H-benzimidazole-4,7-dione
CID 165129388
6-chloro-2-(3,4-difluorophenyl)-5-methoxy-1H-benzimidazole-4,7-dione
CID 165129352
(3R,4R)-1-[5-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfonylpyrrolidine-3,4-diol
CID 122594725
6-chloro-2-(3-fluorophenyl)-5-(2-oxo-1,3-oxazolidin-3-yl)-1H-benzimidazole-4,7-dione
CID 165129330
(3R,6S)-1-[5-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfonylazepane-3,6-diol
CID 122594773
1-[5-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfonylazepan-3-ol
CID 122594660
(4R)-1-[5-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfonylazepan-4-ol
CID 122594731
5-bromo-2-(4-bromo-3-fluorophenyl)-4-cyclopentyl-1H-pyrimidin-6-one
CID 136730044
(1R,5S,7R)-3-[5-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfonyl-3-azabicyclo[5.1.0]octan-5-ol
CID 122594575
6-chloro-2-[3-fluoro-4-(trifluoromethyl)phenyl]-5-[[(3S)-2-oxopiperidin-3-yl]amino]-1H-benzimidazole-4,7-dione
CID 165129360
8-(4-bromo-3-fluorophenyl)-3,7-dihydropurine-2,6-dione
CID 115701685
6-chloro-2-[4-fluoro-3-(trifluoromethyl)phenyl]-5-[[(3S)-2-oxopiperidin-3-yl]amino]-1H-benzimidazole-4,7-dione
CID 165129345

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-3-fluorophenyl)-6-chloro-5-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-1H-benzimidazole-4,7-dione?
The IUPAC name of 2-(4-bromo-3-fluorophenyl)-6-chloro-5-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-1H-benzimidazole-4,7-dione (CID 165129343) is 2-(4-bromo-3-fluorophenyl)-6-chloro-5-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-1H-benzimidazole-4,7-dione.
What is the SMILES notation for 2-(4-bromo-3-fluorophenyl)-6-chloro-5-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-1H-benzimidazole-4,7-dione?
The canonical SMILES for 2-(4-bromo-3-fluorophenyl)-6-chloro-5-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-1H-benzimidazole-4,7-dione is O=C1C(N2C[C@H](O)[C@@H](O)C2)=C(Cl)C(=O)c2[nH]c(-c3ccc(Br)c(F)c3)nc21.
What is the InChIKey of 2-(4-bromo-3-fluorophenyl)-6-chloro-5-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-1H-benzimidazole-4,7-dione?
The InChIKey is UWVJKHLTNAXIST-UWVGGRQHSA-N. The full InChI is InChI=1S/C17H12BrClFN3O4/c18-7-2-1-6(3-8(7)20)17-21-12-13(22-17)16(27)14(11(19)15(12)26)23-4-9(24)10(25)5-23/h1-3,9-10,24-25H,4-5H2,(H,21,22)/t9-,10-/m0/s1.
What are the key properties of 2-(4-bromo-3-fluorophenyl)-6-chloro-5-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-1H-benzimidazole-4,7-dione?
2-(4-bromo-3-fluorophenyl)-6-chloro-5-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-1H-benzimidazole-4,7-dione has a molecular weight of 456.66 g/mol, XLogP of 1.85, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-3-fluorophenyl)-6-chloro-5-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-1H-benzimidazole-4,7-dione is sourced from PubChem (CID 165129343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).