1-[1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-(3-fluoro-2-pyridinyl)benzimidazol-5-yl]propan-1-one;bis(1-[2-(3-fluoro-2-pyridinyl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one)

C85H82F3N9O6S3 — CID 167534313

About 1-[1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-(3-fluoro-2-pyridinyl)benzimidazol-5-yl]propan-1-one;bis(1-[2-(3-fluoro-2-pyridinyl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one)

1-[1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-(3-fluoro-2-pyridinyl)benzimidazol-5-yl]propan-1-one;bis(1-[2-(3-fluoro-2-pyridinyl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one) (PubChem CID 167534313) has the molecular formula C85H82F3N9O6S3 and a molecular weight of 1478.84 g/mol. Its IUPAC name is 1-[1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-(3-fluoro-2-pyridinyl)benzimidazol-5-yl]propan-1-one;bis(1-[2-(3-fluoro-2-pyridinyl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one).

Molecular Properties

• Compound Name: 1-[1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-(3-fluoro-2-pyridinyl)benzimidazol-5-yl]propan-1-one;bis(1-[2-(3-fluoro-2-pyridinyl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one)
• PubChem CID: 167534313
• Molecular Formula: C85H82F3N9O6S3
• Molecular Weight: 1478.84 g/mol
• Exact Mass: 1477.55
• IUPAC Name: 1-[1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-(3-fluoro-2-pyridinyl)benzimidazol-5-yl]propan-1-one;bis(1-[2-(3-fluoro-2-pyridinyl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one)
• SMILES: C#Cc1ccc(C(=O)C[C@@H]2CCC[C@H](n3c(-c4ncccc4F)nc4cc(C(=O)CC)ccc43)C2)s1.CCC(=O)c1ccc2c(c1)nc(-c1ncccc1F)n2[C@H]1CCC[C@@H](CC(=O)c2ccc(C)s2)C1.CCC(=O)c1ccc2c(c1)nc(-c1ncccc1F)n2[C@H]1CCC[C@@H](CC(=O)c2ccc(C)s2)C1
• InChI: InChI=1S/C29H26FN3O2S.2C28H28FN3O2S/c1-3-21-11-13-27(36-21)26(35)16-18-7-5-8-20(15-18)33-24-12-10-19(25(34)4-2)17-23(24)32-29(33)28-22(30)9-6-14-31-28;2*1-3-24(33)19-10-11-23-22(16-19)31-28(27-21(29)8-5-13-30-27)32(23)20-7-4-6-18(14-20)15-25(34)26-12-9-17(2)35-26/h1,6,9-14,17-18,20H,4-5,7-8,15-16H2,2H3;2*5,8-13,16,18,20H,3-4,6-7,14-15H2,1-2H3/t3*18-,20+/m111/s1
• InChIKey: AJJNROQROSOHOV-CCMCZAQJSA-N
• XLogP: 21.29
• TPSA: 194.55 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 21
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1478.84
LogP ≤ 5	21.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-(3-fluoro-2-pyridinyl)benzimidazol-5-yl]propan-1-one;bis(1-[2-(3-fluoro-2-pyridinyl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one)?

The IUPAC name of 1-[1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-(3-fluoro-2-pyridinyl)benzimidazol-5-yl]propan-1-one;bis(1-[2-(3-fluoro-2-pyridinyl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one) (CID 167534313) is 1-[1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-(3-fluoro-2-pyridinyl)benzimidazol-5-yl]propan-1-one;bis(1-[2-(3-fluoro-2-pyridinyl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one).

What is the SMILES notation for 1-[1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-(3-fluoro-2-pyridinyl)benzimidazol-5-yl]propan-1-one;bis(1-[2-(3-fluoro-2-pyridinyl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one)?

The canonical SMILES for 1-[1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-(3-fluoro-2-pyridinyl)benzimidazol-5-yl]propan-1-one;bis(1-[2-(3-fluoro-2-pyridinyl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one) is C#Cc1ccc(C(=O)C[C@@H]2CCC[C@H](n3c(-c4ncccc4F)nc4cc(C(=O)CC)ccc43)C2)s1.CCC(=O)c1ccc2c(c1)nc(-c1ncccc1F)n2[C@H]1CCC[C@@H](CC(=O)c2ccc(C)s2)C1.CCC(=O)c1ccc2c(c1)nc(-c1ncccc1F)n2[C@H]1CCC[C@@H](CC(=O)c2ccc(C)s2)C1.

What is the InChIKey of 1-[1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-(3-fluoro-2-pyridinyl)benzimidazol-5-yl]propan-1-one;bis(1-[2-(3-fluoro-2-pyridinyl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one)?

The InChIKey is AJJNROQROSOHOV-CCMCZAQJSA-N. The full InChI is InChI=1S/C29H26FN3O2S.2C28H28FN3O2S/c1-3-21-11-13-27(36-21)26(35)16-18-7-5-8-20(15-18)33-24-12-10-19(25(34)4-2)17-23(24)32-29(33)28-22(30)9-6-14-31-28;2*1-3-24(33)19-10-11-23-22(16-19)31-28(27-21(29)8-5-13-30-27)32(23)20-7-4-6-18(14-20)15-25(34)26-12-9-17(2)35-26/h1,6,9-14,17-18,20H,4-5,7-8,15-16H2,2H3;2*5,8-13,16,18,20H,3-4,6-7,14-15H2,1-2H3/t3*18-,20+/m111/s1.

What are the key properties of 1-[1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-(3-fluoro-2-pyridinyl)benzimidazol-5-yl]propan-1-one;bis(1-[2-(3-fluoro-2-pyridinyl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one)?

1-[1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-(3-fluoro-2-pyridinyl)benzimidazol-5-yl]propan-1-one;bis(1-[2-(3-fluoro-2-pyridinyl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one) has a molecular weight of 1478.84 g/mol, XLogP of 21.29, 21 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-(3-fluoro-2-pyridinyl)benzimidazol-5-yl]propan-1-one;bis(1-[2-(3-fluoro-2-pyridinyl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one) is sourced from PubChem (CID 167534313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).