5-(difluoromethyl)-N-[5-[(2,2-dimethylpropylamino)methyl]-1-(2-prop-2-enoyl-2-azaspiro[3.3]heptan-6-yl)benzimidazol-2-yl]thiophene-2-carboxamide

C28H33F2N5O2S — CID 142287298

About 5-(difluoromethyl)-N-[5-[(2,2-dimethylpropylamino)methyl]-1-(2-prop-2-enoyl-2-azaspiro[3.3]heptan-6-yl)benzimidazol-2-yl]thiophene-2-carboxamide

5-(difluoromethyl)-N-[5-[(2,2-dimethylpropylamino)methyl]-1-(2-prop-2-enoyl-2-azaspiro[3.3]heptan-6-yl)benzimidazol-2-yl]thiophene-2-carboxamide (PubChem CID 142287298) has the molecular formula C28H33F2N5O2S and a molecular weight of 541.67 g/mol. Its IUPAC name is 5-(difluoromethyl)-N-[5-[(2,2-dimethylpropylamino)methyl]-1-(2-prop-2-enoyl-2-azaspiro[3.3]heptan-6-yl)benzimidazol-2-yl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: 5-(difluoromethyl)-N-[5-[(2,2-dimethylpropylamino)methyl]-1-(2-prop-2-enoyl-2-azaspiro[3.3]heptan-6-yl)benzimidazol-2-yl]thiophene-2-carboxamide
• PubChem CID: 142287298
• Molecular Formula: C28H33F2N5O2S
• Molecular Weight: 541.67 g/mol
• Exact Mass: 541.23
• IUPAC Name: 5-(difluoromethyl)-N-[5-[(2,2-dimethylpropylamino)methyl]-1-(2-prop-2-enoyl-2-azaspiro[3.3]heptan-6-yl)benzimidazol-2-yl]thiophene-2-carboxamide
• SMILES: C=CC(=O)N1CC2(CC(n3c(NC(=O)c4ccc(C(F)F)s4)nc4cc(CNCC(C)(C)C)ccc43)C2)C1
• InChI: InChI=1S/C28H33F2N5O2S/c1-5-23(36)34-15-28(16-34)11-18(12-28)35-20-7-6-17(13-31-14-27(2,3)4)10-19(20)32-26(35)33-25(37)22-9-8-21(38-22)24(29)30/h5-10,18,24,31H,1,11-16H2,2-4H3,(H,32,33,37)
• InChIKey: WAISXEHHEIVGDP-UHFFFAOYSA-N
• XLogP: 5.77
• TPSA: 79.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.67
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(difluoromethyl)-N-[5-[(2,2-dimethylpropylamino)methyl]-1-(2-prop-2-enoyl-2-azaspiro[3.3]heptan-6-yl)benzimidazol-2-yl]thiophene-2-carboxamide?

The IUPAC name of 5-(difluoromethyl)-N-[5-[(2,2-dimethylpropylamino)methyl]-1-(2-prop-2-enoyl-2-azaspiro[3.3]heptan-6-yl)benzimidazol-2-yl]thiophene-2-carboxamide (CID 142287298) is 5-(difluoromethyl)-N-[5-[(2,2-dimethylpropylamino)methyl]-1-(2-prop-2-enoyl-2-azaspiro[3.3]heptan-6-yl)benzimidazol-2-yl]thiophene-2-carboxamide.

What is the SMILES notation for 5-(difluoromethyl)-N-[5-[(2,2-dimethylpropylamino)methyl]-1-(2-prop-2-enoyl-2-azaspiro[3.3]heptan-6-yl)benzimidazol-2-yl]thiophene-2-carboxamide?

The canonical SMILES for 5-(difluoromethyl)-N-[5-[(2,2-dimethylpropylamino)methyl]-1-(2-prop-2-enoyl-2-azaspiro[3.3]heptan-6-yl)benzimidazol-2-yl]thiophene-2-carboxamide is C=CC(=O)N1CC2(CC(n3c(NC(=O)c4ccc(C(F)F)s4)nc4cc(CNCC(C)(C)C)ccc43)C2)C1.

What is the InChIKey of 5-(difluoromethyl)-N-[5-[(2,2-dimethylpropylamino)methyl]-1-(2-prop-2-enoyl-2-azaspiro[3.3]heptan-6-yl)benzimidazol-2-yl]thiophene-2-carboxamide?

The InChIKey is WAISXEHHEIVGDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33F2N5O2S/c1-5-23(36)34-15-28(16-34)11-18(12-28)35-20-7-6-17(13-31-14-27(2,3)4)10-19(20)32-26(35)33-25(37)22-9-8-21(38-22)24(29)30/h5-10,18,24,31H,1,11-16H2,2-4H3,(H,32,33,37).

What are the key properties of 5-(difluoromethyl)-N-[5-[(2,2-dimethylpropylamino)methyl]-1-(2-prop-2-enoyl-2-azaspiro[3.3]heptan-6-yl)benzimidazol-2-yl]thiophene-2-carboxamide?

5-(difluoromethyl)-N-[5-[(2,2-dimethylpropylamino)methyl]-1-(2-prop-2-enoyl-2-azaspiro[3.3]heptan-6-yl)benzimidazol-2-yl]thiophene-2-carboxamide has a molecular weight of 541.67 g/mol, XLogP of 5.77, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(difluoromethyl)-N-[5-[(2,2-dimethylpropylamino)methyl]-1-(2-prop-2-enoyl-2-azaspiro[3.3]heptan-6-yl)benzimidazol-2-yl]thiophene-2-carboxamide is sourced from PubChem (CID 142287298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).