3-[(E)-4-[6-carboxy-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]imidazo[4,5-b]pyridin-3-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]imidazo[4,5-b]pyridine-6-carboxylic acid

C32H32N12O6 — CID 146298772

IUPAC3-[(E)-4-[6-carboxy-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]imidazo[4,5-b]pyridin-3-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]imidazo[4,5-b]pyridine-6-carboxylic acid
SMILESCCn1nc(C)cc1C(=O)Nc1nc2cc(C(=O)O)cnc2n1C/C=C/Cn1c(NC(=O)c2cc(C)nn2CC)nc2cc(C(=O)O)cnc21
InChIInChI=1S/C32H32N12O6/c1-5-43-23(11-17(3)39-43)27(45)37-31-35-21-13-19(29(47)48)15-33-25(21)41(31)9-7-8-10-42-26-22(14-20(16-34-26)30(49)50)36-32(42)38-28(46)24-12-18(4)40-44(24)6-2/h7-8,11-16H,5-6,9-10H2,1-4H3,(H,47,48)(H,49,50)(H,35,37,45)(H,36,38,46)/b8-7+
InChIKeyHFXWXSZQRYYLRF-BQYQJAHWSA-N
MW680.69 g/mol
LogP3.38
Rot. Bonds12

About 3-[(E)-4-[6-carboxy-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]imidazo[4,5-b]pyridin-3-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]imidazo[4,5-b]pyridine-6-carboxylic acid

3-[(E)-4-[6-carboxy-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]imidazo[4,5-b]pyridin-3-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]imidazo[4,5-b]pyridine-6-carboxylic acid (PubChem CID 146298772) has the molecular formula C32H32N12O6 and a molecular weight of 680.69 g/mol. Its IUPAC name is 3-[(E)-4-[6-carboxy-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]imidazo[4,5-b]pyridin-3-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]imidazo[4,5-b]pyridine-6-carboxylic acid.

Molecular Properties

Compound Name3-[(E)-4-[6-carboxy-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]imidazo[4,5-b]pyridin-3-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]imidazo[4,5-b]pyridine-6-carboxylic acid
PubChem CID146298772
Molecular FormulaC32H32N12O6
Molecular Weight680.69 g/mol
Exact Mass680.26
IUPAC Name3-[(E)-4-[6-carboxy-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]imidazo[4,5-b]pyridin-3-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]imidazo[4,5-b]pyridine-6-carboxylic acid
SMILESCCn1nc(C)cc1C(=O)Nc1nc2cc(C(=O)O)cnc2n1C/C=C/Cn1c(NC(=O)c2cc(C)nn2CC)nc2cc(C(=O)O)cnc21
InChIInChI=1S/C32H32N12O6/c1-5-43-23(11-17(3)39-43)27(45)37-31-35-21-13-19(29(47)48)15-33-25(21)41(31)9-7-8-10-42-26-22(14-20(16-34-26)30(49)50)36-32(42)38-28(46)24-12-18(4)40-44(24)6-2/h7-8,11-16H,5-6,9-10H2,1-4H3,(H,47,48)(H,49,50)(H,35,37,45)(H,36,38,46)/b8-7+
InChIKeyHFXWXSZQRYYLRF-BQYQJAHWSA-N
XLogP3.38
TPSA229.86 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.69
LogP ≤ 53.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-4-[6-carboxy-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]imidazo[4,5-b]pyridin-3-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]imidazo[4,5-b]pyridine-6-carboxylic acid?
The IUPAC name of 3-[(E)-4-[6-carboxy-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]imidazo[4,5-b]pyridin-3-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]imidazo[4,5-b]pyridine-6-carboxylic acid (CID 146298772) is 3-[(E)-4-[6-carboxy-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]imidazo[4,5-b]pyridin-3-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]imidazo[4,5-b]pyridine-6-carboxylic acid.
What is the SMILES notation for 3-[(E)-4-[6-carboxy-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]imidazo[4,5-b]pyridin-3-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]imidazo[4,5-b]pyridine-6-carboxylic acid?
The canonical SMILES for 3-[(E)-4-[6-carboxy-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]imidazo[4,5-b]pyridin-3-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]imidazo[4,5-b]pyridine-6-carboxylic acid is CCn1nc(C)cc1C(=O)Nc1nc2cc(C(=O)O)cnc2n1C/C=C/Cn1c(NC(=O)c2cc(C)nn2CC)nc2cc(C(=O)O)cnc21.
What is the InChIKey of 3-[(E)-4-[6-carboxy-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]imidazo[4,5-b]pyridin-3-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]imidazo[4,5-b]pyridine-6-carboxylic acid?
The InChIKey is HFXWXSZQRYYLRF-BQYQJAHWSA-N. The full InChI is InChI=1S/C32H32N12O6/c1-5-43-23(11-17(3)39-43)27(45)37-31-35-21-13-19(29(47)48)15-33-25(21)41(31)9-7-8-10-42-26-22(14-20(16-34-26)30(49)50)36-32(42)38-28(46)24-12-18(4)40-44(24)6-2/h7-8,11-16H,5-6,9-10H2,1-4H3,(H,47,48)(H,49,50)(H,35,37,45)(H,36,38,46)/b8-7+.
What are the key properties of 3-[(E)-4-[6-carboxy-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]imidazo[4,5-b]pyridin-3-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]imidazo[4,5-b]pyridine-6-carboxylic acid?
3-[(E)-4-[6-carboxy-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]imidazo[4,5-b]pyridin-3-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]imidazo[4,5-b]pyridine-6-carboxylic acid has a molecular weight of 680.69 g/mol, XLogP of 3.38, 12 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-4-[6-carboxy-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]imidazo[4,5-b]pyridin-3-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]imidazo[4,5-b]pyridine-6-carboxylic acid is sourced from PubChem (CID 146298772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).