4-[[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)anilino]methyl]-1-methylpyrrole-2-carboxylic acid

C19H16BrN5O2 — CID 69376628

IUPAC4-[[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)anilino]methyl]-1-methylpyrrole-2-carboxylic acid
SMILESCn1cc(CNc2ccc(-c3nc4ncc(Br)cc4[nH]3)cc2)cc1C(=O)O
InChIInChI=1S/C19H16BrN5O2/c1-25-10-11(6-16(25)19(26)27)8-21-14-4-2-12(3-5-14)17-23-15-7-13(20)9-22-18(15)24-17/h2-7,9-10,21H,8H2,1H3,(H,26,27)(H,22,23,24)
InChIKeyQKFBSYMYDDFAHX-UHFFFAOYSA-N
MW426.27 g/mol
LogP4.04
Rot. Bonds5

About 4-[[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)anilino]methyl]-1-methylpyrrole-2-carboxylic acid

4-[[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)anilino]methyl]-1-methylpyrrole-2-carboxylic acid (PubChem CID 69376628) has the molecular formula C19H16BrN5O2 and a molecular weight of 426.27 g/mol. Its IUPAC name is 4-[[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)anilino]methyl]-1-methylpyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-[[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)anilino]methyl]-1-methylpyrrole-2-carboxylic acid
PubChem CID69376628
Molecular FormulaC19H16BrN5O2
Molecular Weight426.27 g/mol
Exact Mass425.05
IUPAC Name4-[[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)anilino]methyl]-1-methylpyrrole-2-carboxylic acid
SMILESCn1cc(CNc2ccc(-c3nc4ncc(Br)cc4[nH]3)cc2)cc1C(=O)O
InChIInChI=1S/C19H16BrN5O2/c1-25-10-11(6-16(25)19(26)27)8-21-14-4-2-12(3-5-14)17-23-15-7-13(20)9-22-18(15)24-17/h2-7,9-10,21H,8H2,1H3,(H,26,27)(H,22,23,24)
InChIKeyQKFBSYMYDDFAHX-UHFFFAOYSA-N
XLogP4.04
TPSA95.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.27
LogP ≤ 54.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)anilino]methyl]-1-methylpyrrole-2-carboxylic acid?
The IUPAC name of 4-[[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)anilino]methyl]-1-methylpyrrole-2-carboxylic acid (CID 69376628) is 4-[[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)anilino]methyl]-1-methylpyrrole-2-carboxylic acid.
What is the SMILES notation for 4-[[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)anilino]methyl]-1-methylpyrrole-2-carboxylic acid?
The canonical SMILES for 4-[[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)anilino]methyl]-1-methylpyrrole-2-carboxylic acid is Cn1cc(CNc2ccc(-c3nc4ncc(Br)cc4[nH]3)cc2)cc1C(=O)O.
What is the InChIKey of 4-[[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)anilino]methyl]-1-methylpyrrole-2-carboxylic acid?
The InChIKey is QKFBSYMYDDFAHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrN5O2/c1-25-10-11(6-16(25)19(26)27)8-21-14-4-2-12(3-5-14)17-23-15-7-13(20)9-22-18(15)24-17/h2-7,9-10,21H,8H2,1H3,(H,26,27)(H,22,23,24).
What are the key properties of 4-[[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)anilino]methyl]-1-methylpyrrole-2-carboxylic acid?
4-[[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)anilino]methyl]-1-methylpyrrole-2-carboxylic acid has a molecular weight of 426.27 g/mol, XLogP of 4.04, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)anilino]methyl]-1-methylpyrrole-2-carboxylic acid is sourced from PubChem (CID 69376628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).