3-[(E)-4-[6-carbamoyl-2-[(3-ethyl-1-methylimidazol-1-ium-4-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-carboxamide

C32H35N14O4+ — CID 155786870

IUPAC3-[(E)-4-[6-carbamoyl-2-[(3-ethyl-1-methylimidazol-1-ium-4-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-carboxamide
SMILESCCn1c[n+](C)cc1C(=O)Nc1nc2cc(C(N)=O)cnc2n1C/C=C/Cn1c(NC(=O)c2cc(C)nn2CC)nc2cc(C(N)=O)cnc21
InChIInChI=1S/C32H34N14O4/c1-5-43-17-42(4)16-24(43)30(50)40-32-38-22-13-20(26(34)48)15-36-28(22)45(32)10-8-7-9-44-27-21(12-19(14-35-27)25(33)47)37-31(44)39-29(49)23-11-18(3)41-46(23)6-2/h7-8,11-17H,5-6,9-10H2,1-4H3,(H5-,33,34,37,38,39,40,47,48,49,50)/p+1/b8-7+
InChIKeyRLUFBUVQRKJDFK-BQYQJAHWSA-O
MW679.73 g/mol
LogP1.31
Rot. Bonds12

About 3-[(E)-4-[6-carbamoyl-2-[(3-ethyl-1-methylimidazol-1-ium-4-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-carboxamide

3-[(E)-4-[6-carbamoyl-2-[(3-ethyl-1-methylimidazol-1-ium-4-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-carboxamide (PubChem CID 155786870) has the molecular formula C32H35N14O4+ and a molecular weight of 679.73 g/mol. Its IUPAC name is 3-[(E)-4-[6-carbamoyl-2-[(3-ethyl-1-methylimidazol-1-ium-4-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-carboxamide.

Molecular Properties

Compound Name3-[(E)-4-[6-carbamoyl-2-[(3-ethyl-1-methylimidazol-1-ium-4-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-carboxamide
PubChem CID155786870
Molecular FormulaC32H35N14O4+
Molecular Weight679.73 g/mol
Exact Mass679.30
IUPAC Name3-[(E)-4-[6-carbamoyl-2-[(3-ethyl-1-methylimidazol-1-ium-4-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-carboxamide
SMILESCCn1c[n+](C)cc1C(=O)Nc1nc2cc(C(N)=O)cnc2n1C/C=C/Cn1c(NC(=O)c2cc(C)nn2CC)nc2cc(C(N)=O)cnc21
InChIInChI=1S/C32H34N14O4/c1-5-43-17-42(4)16-24(43)30(50)40-32-38-22-13-20(26(34)48)15-36-28(22)45(32)10-8-7-9-44-27-21(12-19(14-35-27)25(33)47)37-31(44)39-29(49)23-11-18(3)41-46(23)6-2/h7-8,11-17H,5-6,9-10H2,1-4H3,(H5-,33,34,37,38,39,40,47,48,49,50)/p+1/b8-7+
InChIKeyRLUFBUVQRKJDFK-BQYQJAHWSA-O
XLogP1.31
TPSA232.43 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.73
LogP ≤ 51.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-4-[6-carbamoyl-2-[(3-ethyl-1-methylimidazol-1-ium-4-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-carboxamide?
The IUPAC name of 3-[(E)-4-[6-carbamoyl-2-[(3-ethyl-1-methylimidazol-1-ium-4-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-carboxamide (CID 155786870) is 3-[(E)-4-[6-carbamoyl-2-[(3-ethyl-1-methylimidazol-1-ium-4-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-carboxamide.
What is the SMILES notation for 3-[(E)-4-[6-carbamoyl-2-[(3-ethyl-1-methylimidazol-1-ium-4-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-carboxamide?
The canonical SMILES for 3-[(E)-4-[6-carbamoyl-2-[(3-ethyl-1-methylimidazol-1-ium-4-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-carboxamide is CCn1c[n+](C)cc1C(=O)Nc1nc2cc(C(N)=O)cnc2n1C/C=C/Cn1c(NC(=O)c2cc(C)nn2CC)nc2cc(C(N)=O)cnc21.
What is the InChIKey of 3-[(E)-4-[6-carbamoyl-2-[(3-ethyl-1-methylimidazol-1-ium-4-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-carboxamide?
The InChIKey is RLUFBUVQRKJDFK-BQYQJAHWSA-O. The full InChI is InChI=1S/C32H34N14O4/c1-5-43-17-42(4)16-24(43)30(50)40-32-38-22-13-20(26(34)48)15-36-28(22)45(32)10-8-7-9-44-27-21(12-19(14-35-27)25(33)47)37-31(44)39-29(49)23-11-18(3)41-46(23)6-2/h7-8,11-17H,5-6,9-10H2,1-4H3,(H5-,33,34,37,38,39,40,47,48,49,50)/p+1/b8-7+.
What are the key properties of 3-[(E)-4-[6-carbamoyl-2-[(3-ethyl-1-methylimidazol-1-ium-4-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-carboxamide?
3-[(E)-4-[6-carbamoyl-2-[(3-ethyl-1-methylimidazol-1-ium-4-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-carboxamide has a molecular weight of 679.73 g/mol, XLogP of 1.31, 12 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-4-[6-carbamoyl-2-[(3-ethyl-1-methylimidazol-1-ium-4-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-carboxamide is sourced from PubChem (CID 155786870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).