5-(difluoromethyl)-N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-(6-prop-2-enoyl-6-azaspiro[3.5]nonan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide

C31H39F2N5O2S — CID 134277586

About 5-(difluoromethyl)-N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-(6-prop-2-enoyl-6-azaspiro[3.5]nonan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide

5-(difluoromethyl)-N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-(6-prop-2-enoyl-6-azaspiro[3.5]nonan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide (PubChem CID 134277586) has the molecular formula C31H39F2N5O2S and a molecular weight of 583.75 g/mol. Its IUPAC name is 5-(difluoromethyl)-N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-(6-prop-2-enoyl-6-azaspiro[3.5]nonan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: 5-(difluoromethyl)-N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-(6-prop-2-enoyl-6-azaspiro[3.5]nonan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide
• PubChem CID: 134277586
• Molecular Formula: C31H39F2N5O2S
• Molecular Weight: 583.75 g/mol
• Exact Mass: 583.28
• IUPAC Name: 5-(difluoromethyl)-N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-(6-prop-2-enoyl-6-azaspiro[3.5]nonan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide
• SMILES: C=CC(=O)N1CCCC2(CC(n3c(NC(=O)c4ccc(C(F)F)s4)nc4cc(CN[C@@H](C)C(C)(C)C)ccc43)C2)C1
• InChI: InChI=1S/C31H39F2N5O2S/c1-6-26(39)37-13-7-12-31(18-37)15-21(16-31)38-23-9-8-20(17-34-19(2)30(3,4)5)14-22(23)35-29(38)36-28(40)25-11-10-24(41-25)27(32)33/h6,8-11,14,19,21,27,34H,1,7,12-13,15-18H2,2-5H3,(H,35,36,40)/t19-,21?,31?/m0/s1
• InChIKey: ZKLWHHZNVMVOLN-CPOJKRPWSA-N
• XLogP: 6.94
• TPSA: 79.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.75
LogP ≤ 5	6.94
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-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-(6-prop-2-enoyl-6-azaspiro[3.5]nonan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide?

The IUPAC name of 5-(difluoromethyl)-N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-(6-prop-2-enoyl-6-azaspiro[3.5]nonan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide (CID 134277586) is 5-(difluoromethyl)-N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-(6-prop-2-enoyl-6-azaspiro[3.5]nonan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide.

What is the SMILES notation for 5-(difluoromethyl)-N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-(6-prop-2-enoyl-6-azaspiro[3.5]nonan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide?

The canonical SMILES for 5-(difluoromethyl)-N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-(6-prop-2-enoyl-6-azaspiro[3.5]nonan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide is C=CC(=O)N1CCCC2(CC(n3c(NC(=O)c4ccc(C(F)F)s4)nc4cc(CN[C@@H](C)C(C)(C)C)ccc43)C2)C1.

What is the InChIKey of 5-(difluoromethyl)-N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-(6-prop-2-enoyl-6-azaspiro[3.5]nonan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide?

The InChIKey is ZKLWHHZNVMVOLN-CPOJKRPWSA-N. The full InChI is InChI=1S/C31H39F2N5O2S/c1-6-26(39)37-13-7-12-31(18-37)15-21(16-31)38-23-9-8-20(17-34-19(2)30(3,4)5)14-22(23)35-29(38)36-28(40)25-11-10-24(41-25)27(32)33/h6,8-11,14,19,21,27,34H,1,7,12-13,15-18H2,2-5H3,(H,35,36,40)/t19-,21?,31?/m0/s1.

What are the key properties of 5-(difluoromethyl)-N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-(6-prop-2-enoyl-6-azaspiro[3.5]nonan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide?

5-(difluoromethyl)-N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-(6-prop-2-enoyl-6-azaspiro[3.5]nonan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide has a molecular weight of 583.75 g/mol, XLogP of 6.94, 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-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-(6-prop-2-enoyl-6-azaspiro[3.5]nonan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide is sourced from PubChem (CID 134277586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).