3-[4-[(4S)-1-[[1-[4-[1-[(1S)-1-[4-[2-(methoxymethyl)-3H-benzimidazol-5-yl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]azepan-4-yl]-3-(trifluoromethyl)anilino]-1-oxopyrrolidin-1-ium-2-one

C54H63F3N9O4+ — CID 177354981

About 3-[4-[(4S)-1-[[1-[4-[1-[(1S)-1-[4-[2-(methoxymethyl)-3H-benzimidazol-5-yl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]azepan-4-yl]-3-(trifluoromethyl)anilino]-1-oxopyrrolidin-1-ium-2-one

3-[4-[(4S)-1-[[1-[4-[1-[(1S)-1-[4-[2-(methoxymethyl)-3H-benzimidazol-5-yl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]azepan-4-yl]-3-(trifluoromethyl)anilino]-1-oxopyrrolidin-1-ium-2-one (PubChem CID 177354981) has the molecular formula C54H63F3N9O4+ and a molecular weight of 959.15 g/mol. Its IUPAC name is 3-[4-[(4S)-1-[[1-[4-[1-[(1S)-1-[4-[2-(methoxymethyl)-3H-benzimidazol-5-yl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]azepan-4-yl]-3-(trifluoromethyl)anilino]-1-oxopyrrolidin-1-ium-2-one.

Molecular Properties

• Compound Name: 3-[4-[(4S)-1-[[1-[4-[1-[(1S)-1-[4-[2-(methoxymethyl)-3H-benzimidazol-5-yl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]azepan-4-yl]-3-(trifluoromethyl)anilino]-1-oxopyrrolidin-1-ium-2-one
• PubChem CID: 177354981
• Molecular Formula: C54H63F3N9O4+
• Molecular Weight: 959.15 g/mol
• Exact Mass: 958.49
• IUPAC Name: 3-[4-[(4S)-1-[[1-[4-[1-[(1S)-1-[4-[2-(methoxymethyl)-3H-benzimidazol-5-yl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]azepan-4-yl]-3-(trifluoromethyl)anilino]-1-oxopyrrolidin-1-ium-2-one
• SMILES: COCc1nc2ccc(-c3ccnc4c3cc([C@H](C)N3CCC(c5ccc(C(=O)N6CCC(CN7CCC[C@H](c8ccc(NC9CC[N+](=O)C9=O)cc8C(F)(F)F)CC7)CC6)cc5)CC3)n4C)cc2[nH]1
• InChI: InChI=1S/C54H63F3N9O4/c1-34(49-31-44-42(14-21-58-51(44)62(49)2)40-10-13-46-48(29-40)61-50(60-46)33-70-3)64-26-18-37(19-27-64)36-6-8-39(9-7-36)52(67)65-24-15-35(16-25-65)32-63-22-4-5-38(17-23-63)43-12-11-41(30-45(43)54(55,56)57)59-47-20-28-66(69)53(47)68/h6-14,21,29-31,34-35,37-38,47,59H,4-5,15-20,22-28,32-33H2,1-3H3,(H,60,61)/q+1/t34-,38-,47?/m0/s1
• InChIKey: RAUSAMWIYJMZMD-IACKQUGXSA-N
• XLogP: 9.83
• TPSA: 131.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	959.15
LogP ≤ 5	9.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(4S)-1-[[1-[4-[1-[(1S)-1-[4-[2-(methoxymethyl)-3H-benzimidazol-5-yl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]azepan-4-yl]-3-(trifluoromethyl)anilino]-1-oxopyrrolidin-1-ium-2-one?

The IUPAC name of 3-[4-[(4S)-1-[[1-[4-[1-[(1S)-1-[4-[2-(methoxymethyl)-3H-benzimidazol-5-yl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]azepan-4-yl]-3-(trifluoromethyl)anilino]-1-oxopyrrolidin-1-ium-2-one (CID 177354981) is 3-[4-[(4S)-1-[[1-[4-[1-[(1S)-1-[4-[2-(methoxymethyl)-3H-benzimidazol-5-yl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]azepan-4-yl]-3-(trifluoromethyl)anilino]-1-oxopyrrolidin-1-ium-2-one.

What is the SMILES notation for 3-[4-[(4S)-1-[[1-[4-[1-[(1S)-1-[4-[2-(methoxymethyl)-3H-benzimidazol-5-yl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]azepan-4-yl]-3-(trifluoromethyl)anilino]-1-oxopyrrolidin-1-ium-2-one?

The canonical SMILES for 3-[4-[(4S)-1-[[1-[4-[1-[(1S)-1-[4-[2-(methoxymethyl)-3H-benzimidazol-5-yl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]azepan-4-yl]-3-(trifluoromethyl)anilino]-1-oxopyrrolidin-1-ium-2-one is COCc1nc2ccc(-c3ccnc4c3cc([C@H](C)N3CCC(c5ccc(C(=O)N6CCC(CN7CCC[C@H](c8ccc(NC9CC[N+](=O)C9=O)cc8C(F)(F)F)CC7)CC6)cc5)CC3)n4C)cc2[nH]1.

What is the InChIKey of 3-[4-[(4S)-1-[[1-[4-[1-[(1S)-1-[4-[2-(methoxymethyl)-3H-benzimidazol-5-yl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]azepan-4-yl]-3-(trifluoromethyl)anilino]-1-oxopyrrolidin-1-ium-2-one?

The InChIKey is RAUSAMWIYJMZMD-IACKQUGXSA-N. The full InChI is InChI=1S/C54H63F3N9O4/c1-34(49-31-44-42(14-21-58-51(44)62(49)2)40-10-13-46-48(29-40)61-50(60-46)33-70-3)64-26-18-37(19-27-64)36-6-8-39(9-7-36)52(67)65-24-15-35(16-25-65)32-63-22-4-5-38(17-23-63)43-12-11-41(30-45(43)54(55,56)57)59-47-20-28-66(69)53(47)68/h6-14,21,29-31,34-35,37-38,47,59H,4-5,15-20,22-28,32-33H2,1-3H3,(H,60,61)/q+1/t34-,38-,47?/m0/s1.

What are the key properties of 3-[4-[(4S)-1-[[1-[4-[1-[(1S)-1-[4-[2-(methoxymethyl)-3H-benzimidazol-5-yl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]azepan-4-yl]-3-(trifluoromethyl)anilino]-1-oxopyrrolidin-1-ium-2-one?

3-[4-[(4S)-1-[[1-[4-[1-[(1S)-1-[4-[2-(methoxymethyl)-3H-benzimidazol-5-yl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]azepan-4-yl]-3-(trifluoromethyl)anilino]-1-oxopyrrolidin-1-ium-2-one has a molecular weight of 959.15 g/mol, XLogP of 9.83, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[(4S)-1-[[1-[4-[1-[(1S)-1-[4-[2-(methoxymethyl)-3H-benzimidazol-5-yl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]azepan-4-yl]-3-(trifluoromethyl)anilino]-1-oxopyrrolidin-1-ium-2-one is sourced from PubChem (CID 177354981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).