3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[3-(2,2,3,3,5,5,6,6-octadeuteriomorpholin-4-yl)propoxy]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]imidazo[4,5-b]pyridine-6-carboxamide

C40H48N14O6 — CID 146306825

IUPAC3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[3-(2,2,3,3,5,5,6,6-octadeuteriomorpholin-4-yl)propoxy]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]imidazo[4,5-b]pyridine-6-carboxamide
SMILES[2H]C1([2H])OC([2H])([2H])C([2H])([2H])N(CCCOc2cc(C(N)=O)cc3nc(NC(=O)c4cc(C)nn4CC)n(C/C=C/Cn4c(NC(=O)c5cc(C)nn5CC)nc5cc(C(N)=O)cnc54)c23)C1([2H])[2H]
InChIInChI=1S/C40H48N14O6/c1-5-53-30(18-24(3)48-53)37(57)46-39-44-28-20-26(34(41)55)22-32(60-15-9-10-50-13-16-59-17-14-50)33(28)51(39)11-7-8-12-52-36-29(21-27(23-43-36)35(42)56)45-40(52)47-38(58)31-19-25(4)49-54(31)6-2/h7-8,18-23H,5-6,9-17H2,1-4H3,(H2,41,55)(H2,42,56)(H,44,46,57)(H,45,47,58)/b8-7+/i13D2,14D2,16D2,17D2
InChIKeyHYWPJLWOHDVWMY-XAJOWCAGSA-N
MW828.96 g/mol
LogP2.89
Rot. Bonds17

About 3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[3-(2,2,3,3,5,5,6,6-octadeuteriomorpholin-4-yl)propoxy]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]imidazo[4,5-b]pyridine-6-carboxamide

3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[3-(2,2,3,3,5,5,6,6-octadeuteriomorpholin-4-yl)propoxy]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]imidazo[4,5-b]pyridine-6-carboxamide (PubChem CID 146306825) has the molecular formula C40H48N14O6 and a molecular weight of 828.96 g/mol. Its IUPAC name is 3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[3-(2,2,3,3,5,5,6,6-octadeuteriomorpholin-4-yl)propoxy]benzimidazol-1-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-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[3-(2,2,3,3,5,5,6,6-octadeuteriomorpholin-4-yl)propoxy]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]imidazo[4,5-b]pyridine-6-carboxamide
PubChem CID146306825
Molecular FormulaC40H48N14O6
Molecular Weight828.96 g/mol
Exact Mass828.44
IUPAC Name3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[3-(2,2,3,3,5,5,6,6-octadeuteriomorpholin-4-yl)propoxy]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]imidazo[4,5-b]pyridine-6-carboxamide
SMILES[2H]C1([2H])OC([2H])([2H])C([2H])([2H])N(CCCOc2cc(C(N)=O)cc3nc(NC(=O)c4cc(C)nn4CC)n(C/C=C/Cn4c(NC(=O)c5cc(C)nn5CC)nc5cc(C(N)=O)cnc54)c23)C1([2H])[2H]
InChIInChI=1S/C40H48N14O6/c1-5-53-30(18-24(3)48-53)37(57)46-39-44-28-20-26(34(41)55)22-32(60-15-9-10-50-13-16-59-17-14-50)33(28)51(39)11-7-8-12-52-36-29(21-27(23-43-36)35(42)56)45-40(52)47-38(58)31-19-25(4)49-54(31)6-2/h7-8,18-23H,5-6,9-17H2,1-4H3,(H2,41,55)(H2,42,56)(H,44,46,57)(H,45,47,58)/b8-7+/i13D2,14D2,16D2,17D2
InChIKeyHYWPJLWOHDVWMY-XAJOWCAGSA-N
XLogP2.89
TPSA250.25 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds17
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500828.96
LogP ≤ 52.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[3-(2,2,3,3,5,5,6,6-octadeuteriomorpholin-4-yl)propoxy]benzimidazol-1-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-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[3-(2,2,3,3,5,5,6,6-octadeuteriomorpholin-4-yl)propoxy]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]imidazo[4,5-b]pyridine-6-carboxamide (CID 146306825) is 3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[3-(2,2,3,3,5,5,6,6-octadeuteriomorpholin-4-yl)propoxy]benzimidazol-1-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-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[3-(2,2,3,3,5,5,6,6-octadeuteriomorpholin-4-yl)propoxy]benzimidazol-1-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-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[3-(2,2,3,3,5,5,6,6-octadeuteriomorpholin-4-yl)propoxy]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]imidazo[4,5-b]pyridine-6-carboxamide is [2H]C1([2H])OC([2H])([2H])C([2H])([2H])N(CCCOc2cc(C(N)=O)cc3nc(NC(=O)c4cc(C)nn4CC)n(C/C=C/Cn4c(NC(=O)c5cc(C)nn5CC)nc5cc(C(N)=O)cnc54)c23)C1([2H])[2H].
What is the InChIKey of 3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[3-(2,2,3,3,5,5,6,6-octadeuteriomorpholin-4-yl)propoxy]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]imidazo[4,5-b]pyridine-6-carboxamide?
The InChIKey is HYWPJLWOHDVWMY-XAJOWCAGSA-N. The full InChI is InChI=1S/C40H48N14O6/c1-5-53-30(18-24(3)48-53)37(57)46-39-44-28-20-26(34(41)55)22-32(60-15-9-10-50-13-16-59-17-14-50)33(28)51(39)11-7-8-12-52-36-29(21-27(23-43-36)35(42)56)45-40(52)47-38(58)31-19-25(4)49-54(31)6-2/h7-8,18-23H,5-6,9-17H2,1-4H3,(H2,41,55)(H2,42,56)(H,44,46,57)(H,45,47,58)/b8-7+/i13D2,14D2,16D2,17D2.
What are the key properties of 3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[3-(2,2,3,3,5,5,6,6-octadeuteriomorpholin-4-yl)propoxy]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]imidazo[4,5-b]pyridine-6-carboxamide?
3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[3-(2,2,3,3,5,5,6,6-octadeuteriomorpholin-4-yl)propoxy]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]imidazo[4,5-b]pyridine-6-carboxamide has a molecular weight of 828.96 g/mol, XLogP of 2.89, 17 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[3-(2,2,3,3,5,5,6,6-octadeuteriomorpholin-4-yl)propoxy]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]imidazo[4,5-b]pyridine-6-carboxamide is sourced from PubChem (CID 146306825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).