1-[2-[3-(ethoxymethyl)-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]ethyl]-5,6-difluoro-3-(2-methylpropyl)benzimidazol-2-one

C29H40F2N4O2 — CID 162430367

About 1-[2-[3-(ethoxymethyl)-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]ethyl]-5,6-difluoro-3-(2-methylpropyl)benzimidazol-2-one

1-[2-[3-(ethoxymethyl)-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]ethyl]-5,6-difluoro-3-(2-methylpropyl)benzimidazol-2-one (PubChem CID 162430367) has the molecular formula C29H40F2N4O2 and a molecular weight of 514.66 g/mol. Its IUPAC name is 1-[2-[3-(ethoxymethyl)-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]ethyl]-5,6-difluoro-3-(2-methylpropyl)benzimidazol-2-one.

Molecular Properties

• Compound Name: 1-[2-[3-(ethoxymethyl)-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]ethyl]-5,6-difluoro-3-(2-methylpropyl)benzimidazol-2-one
• PubChem CID: 162430367
• Molecular Formula: C29H40F2N4O2
• Molecular Weight: 514.66 g/mol
• Exact Mass: 514.31
• IUPAC Name: 1-[2-[3-(ethoxymethyl)-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]ethyl]-5,6-difluoro-3-(2-methylpropyl)benzimidazol-2-one
• SMILES: CCOCC1(CCn2c(=O)n(CC(C)C)c3cc(F)c(F)cc32)CCN(C(C)(C)c2ccc(C)nc2)C1
• InChI: InChI=1S/C29H40F2N4O2/c1-7-37-19-29(10-12-33(18-29)28(5,6)22-9-8-21(4)32-16-22)11-13-34-25-14-23(30)24(31)15-26(25)35(27(34)36)17-20(2)3/h8-9,14-16,20H,7,10-13,17-19H2,1-6H3
• InChIKey: SXPAVMJOTWFTPG-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 52.29 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.66
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-(ethoxymethyl)-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]ethyl]-5,6-difluoro-3-(2-methylpropyl)benzimidazol-2-one?

The IUPAC name of 1-[2-[3-(ethoxymethyl)-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]ethyl]-5,6-difluoro-3-(2-methylpropyl)benzimidazol-2-one (CID 162430367) is 1-[2-[3-(ethoxymethyl)-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]ethyl]-5,6-difluoro-3-(2-methylpropyl)benzimidazol-2-one.

What is the SMILES notation for 1-[2-[3-(ethoxymethyl)-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]ethyl]-5,6-difluoro-3-(2-methylpropyl)benzimidazol-2-one?

The canonical SMILES for 1-[2-[3-(ethoxymethyl)-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]ethyl]-5,6-difluoro-3-(2-methylpropyl)benzimidazol-2-one is CCOCC1(CCn2c(=O)n(CC(C)C)c3cc(F)c(F)cc32)CCN(C(C)(C)c2ccc(C)nc2)C1.

What is the InChIKey of 1-[2-[3-(ethoxymethyl)-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]ethyl]-5,6-difluoro-3-(2-methylpropyl)benzimidazol-2-one?

The InChIKey is SXPAVMJOTWFTPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40F2N4O2/c1-7-37-19-29(10-12-33(18-29)28(5,6)22-9-8-21(4)32-16-22)11-13-34-25-14-23(30)24(31)15-26(25)35(27(34)36)17-20(2)3/h8-9,14-16,20H,7,10-13,17-19H2,1-6H3.

What are the key properties of 1-[2-[3-(ethoxymethyl)-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]ethyl]-5,6-difluoro-3-(2-methylpropyl)benzimidazol-2-one?

1-[2-[3-(ethoxymethyl)-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]ethyl]-5,6-difluoro-3-(2-methylpropyl)benzimidazol-2-one has a molecular weight of 514.66 g/mol, XLogP of 5.49, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[3-(ethoxymethyl)-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]ethyl]-5,6-difluoro-3-(2-methylpropyl)benzimidazol-2-one is sourced from PubChem (CID 162430367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).