4-(6-bromo-7-iodo-1H-imidazo[4,5-b]pyridin-2-yl)benzoic acid;methyl 4-(6-fluoro-7-iodo-1H-imidazo[4,5-b]pyridin-2-yl)benzoate

C27H16BrFI2N6O4 — CID 159418943

IUPAC4-(6-bromo-7-iodo-1H-imidazo[4,5-b]pyridin-2-yl)benzoic acid;methyl 4-(6-fluoro-7-iodo-1H-imidazo[4,5-b]pyridin-2-yl)benzoate
SMILESCOC(=O)c1ccc(-c2nc3ncc(F)c(I)c3[nH]2)cc1.O=C(O)c1ccc(-c2nc3ncc(Br)c(I)c3[nH]2)cc1
InChIInChI=1S/C14H9FIN3O2.C13H7BrIN3O2/c1-21-14(20)8-4-2-7(3-5-8)12-18-11-10(16)9(15)6-17-13(11)19-12;14-8-5-16-12-10(9(8)15)17-11(18-12)6-1-3-7(4-2-6)13(19)20/h2-6H,1H3,(H,17,18,19);1-5H,(H,19,20)(H,16,17,18)
InChIKeyLPNDBXHVRWWKRA-UHFFFAOYSA-N
MW841.17 g/mol
LogP6.85
Rot. Bonds4

About 4-(6-bromo-7-iodo-1H-imidazo[4,5-b]pyridin-2-yl)benzoic acid;methyl 4-(6-fluoro-7-iodo-1H-imidazo[4,5-b]pyridin-2-yl)benzoate

4-(6-bromo-7-iodo-1H-imidazo[4,5-b]pyridin-2-yl)benzoic acid;methyl 4-(6-fluoro-7-iodo-1H-imidazo[4,5-b]pyridin-2-yl)benzoate (PubChem CID 159418943) has the molecular formula C27H16BrFI2N6O4 and a molecular weight of 841.17 g/mol. Its IUPAC name is 4-(6-bromo-7-iodo-1H-imidazo[4,5-b]pyridin-2-yl)benzoic acid;methyl 4-(6-fluoro-7-iodo-1H-imidazo[4,5-b]pyridin-2-yl)benzoate.

Molecular Properties

Compound Name4-(6-bromo-7-iodo-1H-imidazo[4,5-b]pyridin-2-yl)benzoic acid;methyl 4-(6-fluoro-7-iodo-1H-imidazo[4,5-b]pyridin-2-yl)benzoate
PubChem CID159418943
Molecular FormulaC27H16BrFI2N6O4
Molecular Weight841.17 g/mol
Exact Mass839.85
IUPAC Name4-(6-bromo-7-iodo-1H-imidazo[4,5-b]pyridin-2-yl)benzoic acid;methyl 4-(6-fluoro-7-iodo-1H-imidazo[4,5-b]pyridin-2-yl)benzoate
SMILESCOC(=O)c1ccc(-c2nc3ncc(F)c(I)c3[nH]2)cc1.O=C(O)c1ccc(-c2nc3ncc(Br)c(I)c3[nH]2)cc1
InChIInChI=1S/C14H9FIN3O2.C13H7BrIN3O2/c1-21-14(20)8-4-2-7(3-5-8)12-18-11-10(16)9(15)6-17-13(11)19-12;14-8-5-16-12-10(9(8)15)17-11(18-12)6-1-3-7(4-2-6)13(19)20/h2-6H,1H3,(H,17,18,19);1-5H,(H,19,20)(H,16,17,18)
InChIKeyLPNDBXHVRWWKRA-UHFFFAOYSA-N
XLogP6.85
TPSA146.74 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500841.17
LogP ≤ 56.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-(6-bromo-7-iodo-1H-imidazo[4,5-b]pyridin-2-yl)benzoic acid;methyl 4-(6-fluoro-7-iodo-1H-imidazo[4,5-b]pyridin-2-yl)benzoate with MolForge

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Related Compounds

4-[6-bromo-7-(methylamino)-1H-imidazo[4,5-b]pyridin-2-yl]benzoic acid
CID 70685228
4-{2-[6-(3-Fluoro-pyridin-4-yl)-5-pyridin-3-yl-3H-imidazo[4,5-b]pyridin-2-yl]-ethyl}-benzoic acid
CID 16117737
methyl 4-[6-(3-fluoropyridin-4-yl)-5-pyridin-3-yl-3H-imidazo[4,5-b]pyridin-2-yl]benzoate
CID 16118841
Methyl 4-(6-fluoro-7-iodo-3H-imidazo[4,5-b]pyridin-2-yl)benzoate
CID 25028233
4-(6-Fluoro-7-iodo-3H-imidazo[4,5-b]pyridin-2-yl)benzoic acid
CID 25028236
methyl 4-(6-fluoro-3H-imidazo[4,5-b]pyridin-2-yl)benzoate
CID 25095911
methyl 4-[6-(3,5-difluoropyridin-4-yl)-5-pyridin-3-yl-3H-imidazo[4,5-b]pyridin-2-yl]benzoate
CID 59595990
Methyl 4-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)benzoate
CID 70854303
4-[[6-Amino-2-ethoxy-8-(5-fluoro-3-pyridinyl)purin-9-yl]methyl]benzoic acid
CID 132076892
Methyl 4-[[6-amino-8-(5-fluoro-3-pyridinyl)-2-methoxypurin-9-yl]methyl]benzoate
CID 138700776
Methyl 4-[[6-amino-2-(ethylamino)-8-(5-fluoro-3-pyridinyl)purin-9-yl]methyl]benzoate
CID 138701013
4-(7-ethyl-6-fluoro-1H-imidazo[4,5-b]pyridin-2-yl)benzoic acid
CID 145486354

Frequently Asked Questions

What is the IUPAC name of 4-(6-bromo-7-iodo-1H-imidazo[4,5-b]pyridin-2-yl)benzoic acid;methyl 4-(6-fluoro-7-iodo-1H-imidazo[4,5-b]pyridin-2-yl)benzoate?
The IUPAC name of 4-(6-bromo-7-iodo-1H-imidazo[4,5-b]pyridin-2-yl)benzoic acid;methyl 4-(6-fluoro-7-iodo-1H-imidazo[4,5-b]pyridin-2-yl)benzoate (CID 159418943) is 4-(6-bromo-7-iodo-1H-imidazo[4,5-b]pyridin-2-yl)benzoic acid;methyl 4-(6-fluoro-7-iodo-1H-imidazo[4,5-b]pyridin-2-yl)benzoate.
What is the SMILES notation for 4-(6-bromo-7-iodo-1H-imidazo[4,5-b]pyridin-2-yl)benzoic acid;methyl 4-(6-fluoro-7-iodo-1H-imidazo[4,5-b]pyridin-2-yl)benzoate?
The canonical SMILES for 4-(6-bromo-7-iodo-1H-imidazo[4,5-b]pyridin-2-yl)benzoic acid;methyl 4-(6-fluoro-7-iodo-1H-imidazo[4,5-b]pyridin-2-yl)benzoate is COC(=O)c1ccc(-c2nc3ncc(F)c(I)c3[nH]2)cc1.O=C(O)c1ccc(-c2nc3ncc(Br)c(I)c3[nH]2)cc1.
What is the InChIKey of 4-(6-bromo-7-iodo-1H-imidazo[4,5-b]pyridin-2-yl)benzoic acid;methyl 4-(6-fluoro-7-iodo-1H-imidazo[4,5-b]pyridin-2-yl)benzoate?
The InChIKey is LPNDBXHVRWWKRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9FIN3O2.C13H7BrIN3O2/c1-21-14(20)8-4-2-7(3-5-8)12-18-11-10(16)9(15)6-17-13(11)19-12;14-8-5-16-12-10(9(8)15)17-11(18-12)6-1-3-7(4-2-6)13(19)20/h2-6H,1H3,(H,17,18,19);1-5H,(H,19,20)(H,16,17,18).
What are the key properties of 4-(6-bromo-7-iodo-1H-imidazo[4,5-b]pyridin-2-yl)benzoic acid;methyl 4-(6-fluoro-7-iodo-1H-imidazo[4,5-b]pyridin-2-yl)benzoate?
4-(6-bromo-7-iodo-1H-imidazo[4,5-b]pyridin-2-yl)benzoic acid;methyl 4-(6-fluoro-7-iodo-1H-imidazo[4,5-b]pyridin-2-yl)benzoate has a molecular weight of 841.17 g/mol, XLogP of 6.85, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-bromo-7-iodo-1H-imidazo[4,5-b]pyridin-2-yl)benzoic acid;methyl 4-(6-fluoro-7-iodo-1H-imidazo[4,5-b]pyridin-2-yl)benzoate is sourced from PubChem (CID 159418943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).