5-(2-fluoro-4-pyridinyl)-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide

C27H24FN5O2S — CID 134277771

About 5-(2-fluoro-4-pyridinyl)-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide

5-(2-fluoro-4-pyridinyl)-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide (PubChem CID 134277771) has the molecular formula C27H24FN5O2S and a molecular weight of 501.59 g/mol. Its IUPAC name is 5-(2-fluoro-4-pyridinyl)-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: 5-(2-fluoro-4-pyridinyl)-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide
• PubChem CID: 134277771
• Molecular Formula: C27H24FN5O2S
• Molecular Weight: 501.59 g/mol
• Exact Mass: 501.16
• IUPAC Name: 5-(2-fluoro-4-pyridinyl)-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide
• SMILES: C=CC(=O)N1CCC2(CC(n3c(NC(=O)c4ccc(-c5ccnc(F)c5)s4)nc4ccccc43)C2)C1
• InChI: InChI=1S/C27H24FN5O2S/c1-2-24(34)32-12-10-27(16-32)14-18(15-27)33-20-6-4-3-5-19(20)30-26(33)31-25(35)22-8-7-21(36-22)17-9-11-29-23(28)13-17/h2-9,11,13,18H,1,10,12,14-16H2,(H,30,31,35)
• InChIKey: YWBAOBYDVWSCMN-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 80.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.59
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(2-fluoro-4-pyridinyl)-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide?

The IUPAC name of 5-(2-fluoro-4-pyridinyl)-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide (CID 134277771) is 5-(2-fluoro-4-pyridinyl)-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide.

What is the SMILES notation for 5-(2-fluoro-4-pyridinyl)-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide?

The canonical SMILES for 5-(2-fluoro-4-pyridinyl)-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide is C=CC(=O)N1CCC2(CC(n3c(NC(=O)c4ccc(-c5ccnc(F)c5)s4)nc4ccccc43)C2)C1.

What is the InChIKey of 5-(2-fluoro-4-pyridinyl)-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide?

The InChIKey is YWBAOBYDVWSCMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FN5O2S/c1-2-24(34)32-12-10-27(16-32)14-18(15-27)33-20-6-4-3-5-19(20)30-26(33)31-25(35)22-8-7-21(36-22)17-9-11-29-23(28)13-17/h2-9,11,13,18H,1,10,12,14-16H2,(H,30,31,35).

What are the key properties of 5-(2-fluoro-4-pyridinyl)-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide?

5-(2-fluoro-4-pyridinyl)-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide has a molecular weight of 501.59 g/mol, XLogP of 5.29, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2-fluoro-4-pyridinyl)-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide is sourced from PubChem (CID 134277771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).