1-ethyl-3-[[(3S)-3-[2-(5-fluorothiophen-2-yl)ethyl]-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]methyl]benzimidazol-2-one

C29H35FN4OS — CID 175820719

About 1-ethyl-3-[[(3S)-3-[2-(5-fluorothiophen-2-yl)ethyl]-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]methyl]benzimidazol-2-one

1-ethyl-3-[[(3S)-3-[2-(5-fluorothiophen-2-yl)ethyl]-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]methyl]benzimidazol-2-one (PubChem CID 175820719) has the molecular formula C29H35FN4OS and a molecular weight of 506.69 g/mol. Its IUPAC name is 1-ethyl-3-[[(3S)-3-[2-(5-fluorothiophen-2-yl)ethyl]-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]methyl]benzimidazol-2-one.

Molecular Properties

• Compound Name: 1-ethyl-3-[[(3S)-3-[2-(5-fluorothiophen-2-yl)ethyl]-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]methyl]benzimidazol-2-one
• PubChem CID: 175820719
• Molecular Formula: C29H35FN4OS
• Molecular Weight: 506.69 g/mol
• Exact Mass: 506.25
• IUPAC Name: 1-ethyl-3-[[(3S)-3-[2-(5-fluorothiophen-2-yl)ethyl]-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]methyl]benzimidazol-2-one
• SMILES: CCn1c(=O)n(C[C@@]2(CCc3ccc(F)s3)CCN(C(C)(C)c3ccc(C)nc3)C2)c2ccccc21
• InChI: InChI=1S/C29H35FN4OS/c1-5-33-24-8-6-7-9-25(24)34(27(33)35)20-29(15-14-23-12-13-26(30)36-23)16-17-32(19-29)28(3,4)22-11-10-21(2)31-18-22/h6-13,18H,5,14-17,19-20H2,1-4H3/t29-/m0/s1
• InChIKey: OCRIHNUPVRMIFD-LJAQVGFWSA-N
• XLogP: 5.99
• TPSA: 43.06 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.69
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-ethyl-3-[[(3S)-3-[2-(5-fluorothiophen-2-yl)ethyl]-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]methyl]benzimidazol-2-one (CID 175820719) is 1-ethyl-3-[[(3S)-3-[2-(5-fluorothiophen-2-yl)ethyl]-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]methyl]benzimidazol-2-one.

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

The canonical SMILES for 1-ethyl-3-[[(3S)-3-[2-(5-fluorothiophen-2-yl)ethyl]-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]methyl]benzimidazol-2-one is CCn1c(=O)n(C[C@@]2(CCc3ccc(F)s3)CCN(C(C)(C)c3ccc(C)nc3)C2)c2ccccc21.

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

The InChIKey is OCRIHNUPVRMIFD-LJAQVGFWSA-N. The full InChI is InChI=1S/C29H35FN4OS/c1-5-33-24-8-6-7-9-25(24)34(27(33)35)20-29(15-14-23-12-13-26(30)36-23)16-17-32(19-29)28(3,4)22-11-10-21(2)31-18-22/h6-13,18H,5,14-17,19-20H2,1-4H3/t29-/m0/s1.

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

1-ethyl-3-[[(3S)-3-[2-(5-fluorothiophen-2-yl)ethyl]-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]methyl]benzimidazol-2-one has a molecular weight of 506.69 g/mol, XLogP of 5.99, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[[(3S)-3-[2-(5-fluorothiophen-2-yl)ethyl]-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]methyl]benzimidazol-2-one is sourced from PubChem (CID 175820719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).