[3-[2-[4-[1H-benzimidazol-2-yl(pyridin-2-ylmethyl)amino]piperidin-1-yl]ethyl]-3-(3,4-difluorophenyl)pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone

C40H44F2N6O4 — CID 22009236

About [3-[2-[4-[1H-benzimidazol-2-yl(pyridin-2-ylmethyl)amino]piperidin-1-yl]ethyl]-3-(3,4-difluorophenyl)pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone

[3-[2-[4-[1H-benzimidazol-2-yl(pyridin-2-ylmethyl)amino]piperidin-1-yl]ethyl]-3-(3,4-difluorophenyl)pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone (PubChem CID 22009236) has the molecular formula C40H44F2N6O4 and a molecular weight of 710.83 g/mol. Its IUPAC name is [3-[2-[4-[1H-benzimidazol-2-yl(pyridin-2-ylmethyl)amino]piperidin-1-yl]ethyl]-3-(3,4-difluorophenyl)pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone.

Molecular Properties

• Compound Name: [3-[2-[4-[1H-benzimidazol-2-yl(pyridin-2-ylmethyl)amino]piperidin-1-yl]ethyl]-3-(3,4-difluorophenyl)pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
• PubChem CID: 22009236
• Molecular Formula: C40H44F2N6O4
• Molecular Weight: 710.83 g/mol
• Exact Mass: 710.34
• IUPAC Name: [3-[2-[4-[1H-benzimidazol-2-yl(pyridin-2-ylmethyl)amino]piperidin-1-yl]ethyl]-3-(3,4-difluorophenyl)pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
• SMILES: COc1cc(C(=O)N2CCC(CCN3CCC(N(Cc4ccccn4)c4nc5ccccc5[nH]4)CC3)(c3ccc(F)c(F)c3)C2)cc(OC)c1OC
• InChI: InChI=1S/C40H44F2N6O4/c1-50-35-22-27(23-36(51-2)37(35)52-3)38(49)47-21-16-40(26-47,28-11-12-31(41)32(42)24-28)15-20-46-18-13-30(14-19-46)48(25-29-8-6-7-17-43-29)39-44-33-9-4-5-10-34(33)45-39/h4-12,17,22-24,30H,13-16,18-21,25-26H2,1-3H3,(H,44,45)
• InChIKey: WVHXDCPEXKNHCK-UHFFFAOYSA-N
• XLogP: 6.61
• TPSA: 96.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	710.83
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [3-[2-[4-[1H-benzimidazol-2-yl(pyridin-2-ylmethyl)amino]piperidin-1-yl]ethyl]-3-(3,4-difluorophenyl)pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone?

The IUPAC name of [3-[2-[4-[1H-benzimidazol-2-yl(pyridin-2-ylmethyl)amino]piperidin-1-yl]ethyl]-3-(3,4-difluorophenyl)pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone (CID 22009236) is [3-[2-[4-[1H-benzimidazol-2-yl(pyridin-2-ylmethyl)amino]piperidin-1-yl]ethyl]-3-(3,4-difluorophenyl)pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone.

What is the SMILES notation for [3-[2-[4-[1H-benzimidazol-2-yl(pyridin-2-ylmethyl)amino]piperidin-1-yl]ethyl]-3-(3,4-difluorophenyl)pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone?

The canonical SMILES for [3-[2-[4-[1H-benzimidazol-2-yl(pyridin-2-ylmethyl)amino]piperidin-1-yl]ethyl]-3-(3,4-difluorophenyl)pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone is COc1cc(C(=O)N2CCC(CCN3CCC(N(Cc4ccccn4)c4nc5ccccc5[nH]4)CC3)(c3ccc(F)c(F)c3)C2)cc(OC)c1OC.

What is the InChIKey of [3-[2-[4-[1H-benzimidazol-2-yl(pyridin-2-ylmethyl)amino]piperidin-1-yl]ethyl]-3-(3,4-difluorophenyl)pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone?

The InChIKey is WVHXDCPEXKNHCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H44F2N6O4/c1-50-35-22-27(23-36(51-2)37(35)52-3)38(49)47-21-16-40(26-47,28-11-12-31(41)32(42)24-28)15-20-46-18-13-30(14-19-46)48(25-29-8-6-7-17-43-29)39-44-33-9-4-5-10-34(33)45-39/h4-12,17,22-24,30H,13-16,18-21,25-26H2,1-3H3,(H,44,45).

What are the key properties of [3-[2-[4-[1H-benzimidazol-2-yl(pyridin-2-ylmethyl)amino]piperidin-1-yl]ethyl]-3-(3,4-difluorophenyl)pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone?

[3-[2-[4-[1H-benzimidazol-2-yl(pyridin-2-ylmethyl)amino]piperidin-1-yl]ethyl]-3-(3,4-difluorophenyl)pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone has a molecular weight of 710.83 g/mol, XLogP of 6.61, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[2-[4-[1H-benzimidazol-2-yl(pyridin-2-ylmethyl)amino]piperidin-1-yl]ethyl]-3-(3,4-difluorophenyl)pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone is sourced from PubChem (CID 22009236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).