1-[[(3R)-3-(ethoxymethyl)-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]methyl]-3-ethyl-5,6-difluorobenzimidazol-2-one

C26H34F2N4O2 — CID 175820961

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

1-[[(3R)-3-(ethoxymethyl)-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]methyl]-3-ethyl-5,6-difluorobenzimidazol-2-one (PubChem CID 175820961) has the molecular formula C26H34F2N4O2 and a molecular weight of 472.58 g/mol. Its IUPAC name is 1-[[(3R)-3-(ethoxymethyl)-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]methyl]-3-ethyl-5,6-difluorobenzimidazol-2-one.

Molecular Properties

• Compound Name: 1-[[(3R)-3-(ethoxymethyl)-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]methyl]-3-ethyl-5,6-difluorobenzimidazol-2-one
• PubChem CID: 175820961
• Molecular Formula: C26H34F2N4O2
• Molecular Weight: 472.58 g/mol
• Exact Mass: 472.26
• IUPAC Name: 1-[[(3R)-3-(ethoxymethyl)-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]methyl]-3-ethyl-5,6-difluorobenzimidazol-2-one
• SMILES: CCOC[C@]1(Cn2c(=O)n(CC)c3cc(F)c(F)cc32)CCN(C(C)(C)c2ccc(C)nc2)C1
• InChI: InChI=1S/C26H34F2N4O2/c1-6-31-22-12-20(27)21(28)13-23(22)32(24(31)33)16-26(17-34-7-2)10-11-30(15-26)25(4,5)19-9-8-18(3)29-14-19/h8-9,12-14H,6-7,10-11,15-17H2,1-5H3/t26-/m1/s1
• InChIKey: OIGUJUJJDJSRQL-AREMUKBSSA-N
• XLogP: 4.47
• TPSA: 52.29 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.58
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-[[(3R)-3-(ethoxymethyl)-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]methyl]-3-ethyl-5,6-difluorobenzimidazol-2-one (CID 175820961) is 1-[[(3R)-3-(ethoxymethyl)-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]methyl]-3-ethyl-5,6-difluorobenzimidazol-2-one.

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

The canonical SMILES for 1-[[(3R)-3-(ethoxymethyl)-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]methyl]-3-ethyl-5,6-difluorobenzimidazol-2-one is CCOC[C@]1(Cn2c(=O)n(CC)c3cc(F)c(F)cc32)CCN(C(C)(C)c2ccc(C)nc2)C1.

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

The InChIKey is OIGUJUJJDJSRQL-AREMUKBSSA-N. The full InChI is InChI=1S/C26H34F2N4O2/c1-6-31-22-12-20(27)21(28)13-23(22)32(24(31)33)16-26(17-34-7-2)10-11-30(15-26)25(4,5)19-9-8-18(3)29-14-19/h8-9,12-14H,6-7,10-11,15-17H2,1-5H3/t26-/m1/s1.

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

1-[[(3R)-3-(ethoxymethyl)-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]methyl]-3-ethyl-5,6-difluorobenzimidazol-2-one has a molecular weight of 472.58 g/mol, XLogP of 4.47, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[(3R)-3-(ethoxymethyl)-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]methyl]-3-ethyl-5,6-difluorobenzimidazol-2-one is sourced from PubChem (CID 175820961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).