N-[5-(1,1-difluoro-2-hydroxyethyl)-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-5-(furan-2-yl)thiophene-2-carboxamide

C28H26F2N4O4S — CID 157256153

About N-[5-(1,1-difluoro-2-hydroxyethyl)-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-5-(furan-2-yl)thiophene-2-carboxamide

N-[5-(1,1-difluoro-2-hydroxyethyl)-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-5-(furan-2-yl)thiophene-2-carboxamide (PubChem CID 157256153) has the molecular formula C28H26F2N4O4S and a molecular weight of 552.60 g/mol. Its IUPAC name is N-[5-(1,1-difluoro-2-hydroxyethyl)-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-5-(furan-2-yl)thiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[5-(1,1-difluoro-2-hydroxyethyl)-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-5-(furan-2-yl)thiophene-2-carboxamide
• PubChem CID: 157256153
• Molecular Formula: C28H26F2N4O4S
• Molecular Weight: 552.60 g/mol
• Exact Mass: 552.16
• IUPAC Name: N-[5-(1,1-difluoro-2-hydroxyethyl)-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-5-(furan-2-yl)thiophene-2-carboxamide
• SMILES: C=CC(=O)N1CCC2(CC(n3c(NC(=O)c4ccc(-c5ccco5)s4)nc4cc(C(F)(F)CO)ccc43)C2)C1
• InChI: InChI=1S/C28H26F2N4O4S/c1-2-24(36)33-10-9-27(15-33)13-18(14-27)34-20-6-5-17(28(29,30)16-35)12-19(20)31-26(34)32-25(37)23-8-7-22(39-23)21-4-3-11-38-21/h2-8,11-12,18,35H,1,9-10,13-16H2,(H,31,32,37)
• InChIKey: HLBRDJKFGOIDAB-UHFFFAOYSA-N
• XLogP: 5.43
• TPSA: 100.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.60
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-(1,1-difluoro-2-hydroxyethyl)-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-5-(furan-2-yl)thiophene-2-carboxamide?

The IUPAC name of N-[5-(1,1-difluoro-2-hydroxyethyl)-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-5-(furan-2-yl)thiophene-2-carboxamide (CID 157256153) is N-[5-(1,1-difluoro-2-hydroxyethyl)-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-5-(furan-2-yl)thiophene-2-carboxamide.

What is the SMILES notation for N-[5-(1,1-difluoro-2-hydroxyethyl)-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-5-(furan-2-yl)thiophene-2-carboxamide?

The canonical SMILES for N-[5-(1,1-difluoro-2-hydroxyethyl)-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-5-(furan-2-yl)thiophene-2-carboxamide is C=CC(=O)N1CCC2(CC(n3c(NC(=O)c4ccc(-c5ccco5)s4)nc4cc(C(F)(F)CO)ccc43)C2)C1.

What is the InChIKey of N-[5-(1,1-difluoro-2-hydroxyethyl)-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-5-(furan-2-yl)thiophene-2-carboxamide?

The InChIKey is HLBRDJKFGOIDAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F2N4O4S/c1-2-24(36)33-10-9-27(15-33)13-18(14-27)34-20-6-5-17(28(29,30)16-35)12-19(20)31-26(34)32-25(37)23-8-7-22(39-23)21-4-3-11-38-21/h2-8,11-12,18,35H,1,9-10,13-16H2,(H,31,32,37).

What are the key properties of N-[5-(1,1-difluoro-2-hydroxyethyl)-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-5-(furan-2-yl)thiophene-2-carboxamide?

N-[5-(1,1-difluoro-2-hydroxyethyl)-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-5-(furan-2-yl)thiophene-2-carboxamide has a molecular weight of 552.60 g/mol, XLogP of 5.43, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-(1,1-difluoro-2-hydroxyethyl)-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-5-(furan-2-yl)thiophene-2-carboxamide is sourced from PubChem (CID 157256153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).