[3-[5-(6-fluoro-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]-[2-[(3-hydroxypyrrolidin-1-yl)methyl]piperidin-1-yl]methanone

C28H29FN4O2S — CID 44523883

About [3-[5-(6-fluoro-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]-[2-[(3-hydroxypyrrolidin-1-yl)methyl]piperidin-1-yl]methanone

[3-[5-(6-fluoro-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]-[2-[(3-hydroxypyrrolidin-1-yl)methyl]piperidin-1-yl]methanone (PubChem CID 44523883) has the molecular formula C28H29FN4O2S and a molecular weight of 504.63 g/mol. Its IUPAC name is [3-[5-(6-fluoro-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]-[2-[(3-hydroxypyrrolidin-1-yl)methyl]piperidin-1-yl]methanone.

Molecular Properties

• Compound Name: [3-[5-(6-fluoro-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]-[2-[(3-hydroxypyrrolidin-1-yl)methyl]piperidin-1-yl]methanone
• PubChem CID: 44523883
• Molecular Formula: C28H29FN4O2S
• Molecular Weight: 504.63 g/mol
• Exact Mass: 504.20
• IUPAC Name: [3-[5-(6-fluoro-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]-[2-[(3-hydroxypyrrolidin-1-yl)methyl]piperidin-1-yl]methanone
• SMILES: O=C(c1cccc(-c2ccc(-c3nc4ccc(F)cc4[nH]3)s2)c1)N1CCCCC1CN1CCC(O)C1
• InChI: InChI=1S/C28H29FN4O2S/c29-20-7-8-23-24(15-20)31-27(30-23)26-10-9-25(36-26)18-4-3-5-19(14-18)28(35)33-12-2-1-6-21(33)16-32-13-11-22(34)17-32/h3-5,7-10,14-15,21-22,34H,1-2,6,11-13,16-17H2,(H,30,31)
• InChIKey: HLMMHUFTDWSTBP-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 72.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.63
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [3-[5-(6-fluoro-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]-[2-[(3-hydroxypyrrolidin-1-yl)methyl]piperidin-1-yl]methanone?

The IUPAC name of [3-[5-(6-fluoro-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]-[2-[(3-hydroxypyrrolidin-1-yl)methyl]piperidin-1-yl]methanone (CID 44523883) is [3-[5-(6-fluoro-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]-[2-[(3-hydroxypyrrolidin-1-yl)methyl]piperidin-1-yl]methanone.

What is the SMILES notation for [3-[5-(6-fluoro-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]-[2-[(3-hydroxypyrrolidin-1-yl)methyl]piperidin-1-yl]methanone?

The canonical SMILES for [3-[5-(6-fluoro-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]-[2-[(3-hydroxypyrrolidin-1-yl)methyl]piperidin-1-yl]methanone is O=C(c1cccc(-c2ccc(-c3nc4ccc(F)cc4[nH]3)s2)c1)N1CCCCC1CN1CCC(O)C1.

What is the InChIKey of [3-[5-(6-fluoro-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]-[2-[(3-hydroxypyrrolidin-1-yl)methyl]piperidin-1-yl]methanone?

The InChIKey is HLMMHUFTDWSTBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29FN4O2S/c29-20-7-8-23-24(15-20)31-27(30-23)26-10-9-25(36-26)18-4-3-5-19(14-18)28(35)33-12-2-1-6-21(33)16-32-13-11-22(34)17-32/h3-5,7-10,14-15,21-22,34H,1-2,6,11-13,16-17H2,(H,30,31).

What are the key properties of [3-[5-(6-fluoro-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]-[2-[(3-hydroxypyrrolidin-1-yl)methyl]piperidin-1-yl]methanone?

[3-[5-(6-fluoro-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]-[2-[(3-hydroxypyrrolidin-1-yl)methyl]piperidin-1-yl]methanone has a molecular weight of 504.63 g/mol, XLogP of 5.16, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[5-(6-fluoro-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]-[2-[(3-hydroxypyrrolidin-1-yl)methyl]piperidin-1-yl]methanone is sourced from PubChem (CID 44523883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).