2-[(4-amino-1-ethyl-3-methylpyrazole-5-carbonyl)amino]-1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[2-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethoxy]benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazole-5-carboxamide

C42H50N14O7 — CID 176944501

About 2-[(4-amino-1-ethyl-3-methylpyrazole-5-carbonyl)amino]-1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[2-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethoxy]benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazole-5-carboxamide

2-[(4-amino-1-ethyl-3-methylpyrazole-5-carbonyl)amino]-1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[2-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethoxy]benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazole-5-carboxamide (PubChem CID 176944501) has the molecular formula C42H50N14O7 and a molecular weight of 862.95 g/mol. Its IUPAC name is 2-[(4-amino-1-ethyl-3-methylpyrazole-5-carbonyl)amino]-1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[2-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethoxy]benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazole-5-carboxamide.

Molecular Properties

• Compound Name: 2-[(4-amino-1-ethyl-3-methylpyrazole-5-carbonyl)amino]-1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[2-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethoxy]benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazole-5-carboxamide
• PubChem CID: 176944501
• Molecular Formula: C42H50N14O7
• Molecular Weight: 862.95 g/mol
• Exact Mass: 862.40
• IUPAC Name: 2-[(4-amino-1-ethyl-3-methylpyrazole-5-carbonyl)amino]-1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[2-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethoxy]benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazole-5-carboxamide
• SMILES: CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OCCN3C[C@H]4C[C@@H]3CO4)c2n1C/C=C/Cn1c(NC(=O)c2c(N)c(C)nn2CC)nc2cc(C(N)=O)cc(OC)c21
• InChI: InChI=1S/C42H50N14O7/c1-6-55-30(14-22(3)50-55)39(59)48-41-47-29-16-25(38(45)58)18-32(62-13-12-52-20-27-19-26(52)21-63-27)35(29)54(41)11-9-8-10-53-34-28(15-24(37(44)57)17-31(34)61-5)46-42(53)49-40(60)36-33(43)23(4)51-56(36)7-2/h8-9,14-18,26-27H,6-7,10-13,19-21,43H2,1-5H3,(H2,44,57)(H2,45,58)(H,46,49,60)(H,47,48,59)/b9-8+/t26-,27-/m1/s1
• InChIKey: SMXQBOWBGGQOLL-XLEDQZOCSA-N
• XLogP: 2.84
• TPSA: 272.61 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 17
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	862.95
LogP ≤ 5	2.84
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-1-ethyl-3-methylpyrazole-5-carbonyl)amino]-1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[2-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethoxy]benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazole-5-carboxamide?

The IUPAC name of 2-[(4-amino-1-ethyl-3-methylpyrazole-5-carbonyl)amino]-1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[2-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethoxy]benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazole-5-carboxamide (CID 176944501) is 2-[(4-amino-1-ethyl-3-methylpyrazole-5-carbonyl)amino]-1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[2-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethoxy]benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazole-5-carboxamide.

What is the SMILES notation for 2-[(4-amino-1-ethyl-3-methylpyrazole-5-carbonyl)amino]-1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[2-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethoxy]benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazole-5-carboxamide?

The canonical SMILES for 2-[(4-amino-1-ethyl-3-methylpyrazole-5-carbonyl)amino]-1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[2-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethoxy]benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazole-5-carboxamide is CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OCCN3C[C@H]4C[C@@H]3CO4)c2n1C/C=C/Cn1c(NC(=O)c2c(N)c(C)nn2CC)nc2cc(C(N)=O)cc(OC)c21.

What is the InChIKey of 2-[(4-amino-1-ethyl-3-methylpyrazole-5-carbonyl)amino]-1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[2-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethoxy]benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazole-5-carboxamide?

The InChIKey is SMXQBOWBGGQOLL-XLEDQZOCSA-N. The full InChI is InChI=1S/C42H50N14O7/c1-6-55-30(14-22(3)50-55)39(59)48-41-47-29-16-25(38(45)58)18-32(62-13-12-52-20-27-19-26(52)21-63-27)35(29)54(41)11-9-8-10-53-34-28(15-24(37(44)57)17-31(34)61-5)46-42(53)49-40(60)36-33(43)23(4)51-56(36)7-2/h8-9,14-18,26-27H,6-7,10-13,19-21,43H2,1-5H3,(H2,44,57)(H2,45,58)(H,46,49,60)(H,47,48,59)/b9-8+/t26-,27-/m1/s1.

What are the key properties of 2-[(4-amino-1-ethyl-3-methylpyrazole-5-carbonyl)amino]-1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[2-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethoxy]benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazole-5-carboxamide?

2-[(4-amino-1-ethyl-3-methylpyrazole-5-carbonyl)amino]-1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[2-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethoxy]benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazole-5-carboxamide has a molecular weight of 862.95 g/mol, XLogP of 2.84, 17 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-amino-1-ethyl-3-methylpyrazole-5-carbonyl)amino]-1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[2-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethoxy]benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazole-5-carboxamide is sourced from PubChem (CID 176944501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).