[(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[1-(cyclopropylmethyl)indol-2-yl]-1-[2-(1,1-dioxothian-4-yl)ethyl]-7-methoxybenzimidazol-5-yl]methanone

C33H40FN5O4S — CID 166017209

About [(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[1-(cyclopropylmethyl)indol-2-yl]-1-[2-(1,1-dioxothian-4-yl)ethyl]-7-methoxybenzimidazol-5-yl]methanone

[(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[1-(cyclopropylmethyl)indol-2-yl]-1-[2-(1,1-dioxothian-4-yl)ethyl]-7-methoxybenzimidazol-5-yl]methanone (PubChem CID 166017209) has the molecular formula C33H40FN5O4S and a molecular weight of 621.78 g/mol. Its IUPAC name is [(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[1-(cyclopropylmethyl)indol-2-yl]-1-[2-(1,1-dioxothian-4-yl)ethyl]-7-methoxybenzimidazol-5-yl]methanone.

Molecular Properties

• Compound Name: [(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[1-(cyclopropylmethyl)indol-2-yl]-1-[2-(1,1-dioxothian-4-yl)ethyl]-7-methoxybenzimidazol-5-yl]methanone
• PubChem CID: 166017209
• Molecular Formula: C33H40FN5O4S
• Molecular Weight: 621.78 g/mol
• Exact Mass: 621.28
• IUPAC Name: [(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[1-(cyclopropylmethyl)indol-2-yl]-1-[2-(1,1-dioxothian-4-yl)ethyl]-7-methoxybenzimidazol-5-yl]methanone
• SMILES: COc1cc(C(=O)N2C[C@H](N)C[C@@H](F)C2)cc2nc(-c3cc4ccccc4n3CC3CC3)n(CCC3CCS(=O)(=O)CC3)c12
• InChI: InChI=1S/C33H40FN5O4S/c1-43-30-16-24(33(40)37-19-25(34)17-26(35)20-37)14-27-31(30)38(11-8-21-9-12-44(41,42)13-10-21)32(36-27)29-15-23-4-2-3-5-28(23)39(29)18-22-6-7-22/h2-5,14-16,21-22,25-26H,6-13,17-20,35H2,1H3/t25-,26-/m1/s1
• InChIKey: XEBSSQJXCRWOHK-CLJLJLNGSA-N
• XLogP: 4.80
• TPSA: 112.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	621.78
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[1-(cyclopropylmethyl)indol-2-yl]-1-[2-(1,1-dioxothian-4-yl)ethyl]-7-methoxybenzimidazol-5-yl]methanone?

The IUPAC name of [(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[1-(cyclopropylmethyl)indol-2-yl]-1-[2-(1,1-dioxothian-4-yl)ethyl]-7-methoxybenzimidazol-5-yl]methanone (CID 166017209) is [(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[1-(cyclopropylmethyl)indol-2-yl]-1-[2-(1,1-dioxothian-4-yl)ethyl]-7-methoxybenzimidazol-5-yl]methanone.

What is the SMILES notation for [(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[1-(cyclopropylmethyl)indol-2-yl]-1-[2-(1,1-dioxothian-4-yl)ethyl]-7-methoxybenzimidazol-5-yl]methanone?

The canonical SMILES for [(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[1-(cyclopropylmethyl)indol-2-yl]-1-[2-(1,1-dioxothian-4-yl)ethyl]-7-methoxybenzimidazol-5-yl]methanone is COc1cc(C(=O)N2C[C@H](N)C[C@@H](F)C2)cc2nc(-c3cc4ccccc4n3CC3CC3)n(CCC3CCS(=O)(=O)CC3)c12.

What is the InChIKey of [(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[1-(cyclopropylmethyl)indol-2-yl]-1-[2-(1,1-dioxothian-4-yl)ethyl]-7-methoxybenzimidazol-5-yl]methanone?

The InChIKey is XEBSSQJXCRWOHK-CLJLJLNGSA-N. The full InChI is InChI=1S/C33H40FN5O4S/c1-43-30-16-24(33(40)37-19-25(34)17-26(35)20-37)14-27-31(30)38(11-8-21-9-12-44(41,42)13-10-21)32(36-27)29-15-23-4-2-3-5-28(23)39(29)18-22-6-7-22/h2-5,14-16,21-22,25-26H,6-13,17-20,35H2,1H3/t25-,26-/m1/s1.

What are the key properties of [(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[1-(cyclopropylmethyl)indol-2-yl]-1-[2-(1,1-dioxothian-4-yl)ethyl]-7-methoxybenzimidazol-5-yl]methanone?

[(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[1-(cyclopropylmethyl)indol-2-yl]-1-[2-(1,1-dioxothian-4-yl)ethyl]-7-methoxybenzimidazol-5-yl]methanone has a molecular weight of 621.78 g/mol, XLogP of 4.80, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[1-(cyclopropylmethyl)indol-2-yl]-1-[2-(1,1-dioxothian-4-yl)ethyl]-7-methoxybenzimidazol-5-yl]methanone is sourced from PubChem (CID 166017209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).