5-(difluoromethyl)-N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-(2-prop-2-enoyl-2-azaspiro[4.5]decan-8-yl)benzimidazol-2-yl]thiophene-2-carboxamide

C32H41F2N5O2S — CID 142287296

About 5-(difluoromethyl)-N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-(2-prop-2-enoyl-2-azaspiro[4.5]decan-8-yl)benzimidazol-2-yl]thiophene-2-carboxamide

5-(difluoromethyl)-N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-(2-prop-2-enoyl-2-azaspiro[4.5]decan-8-yl)benzimidazol-2-yl]thiophene-2-carboxamide (PubChem CID 142287296) has the molecular formula C32H41F2N5O2S and a molecular weight of 597.78 g/mol. Its IUPAC name is 5-(difluoromethyl)-N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-(2-prop-2-enoyl-2-azaspiro[4.5]decan-8-yl)benzimidazol-2-yl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: 5-(difluoromethyl)-N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-(2-prop-2-enoyl-2-azaspiro[4.5]decan-8-yl)benzimidazol-2-yl]thiophene-2-carboxamide
• PubChem CID: 142287296
• Molecular Formula: C32H41F2N5O2S
• Molecular Weight: 597.78 g/mol
• Exact Mass: 597.29
• IUPAC Name: 5-(difluoromethyl)-N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-(2-prop-2-enoyl-2-azaspiro[4.5]decan-8-yl)benzimidazol-2-yl]thiophene-2-carboxamide
• SMILES: C=CC(=O)N1CCC2(CCC(n3c(NC(=O)c4ccc(C(F)F)s4)nc4cc(CN[C@@H](C)C(C)(C)C)ccc43)CC2)C1
• InChI: InChI=1S/C32H41F2N5O2S/c1-6-27(40)38-16-15-32(19-38)13-11-22(12-14-32)39-24-8-7-21(18-35-20(2)31(3,4)5)17-23(24)36-30(39)37-29(41)26-10-9-25(42-26)28(33)34/h6-10,17,20,22,28,35H,1,11-16,18-19H2,2-5H3,(H,36,37,41)/t20-,22?,32?/m0/s1
• InChIKey: XMGQMGMUPNFVGE-SNTWUSTJSA-N
• XLogP: 7.33
• TPSA: 79.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.78
LogP ≤ 5	7.33
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-(2-prop-2-enoyl-2-azaspiro[4.5]decan-8-yl)benzimidazol-2-yl]thiophene-2-carboxamide?

The IUPAC name of 5-(difluoromethyl)-N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-(2-prop-2-enoyl-2-azaspiro[4.5]decan-8-yl)benzimidazol-2-yl]thiophene-2-carboxamide (CID 142287296) is 5-(difluoromethyl)-N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-(2-prop-2-enoyl-2-azaspiro[4.5]decan-8-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-(2-prop-2-enoyl-2-azaspiro[4.5]decan-8-yl)benzimidazol-2-yl]thiophene-2-carboxamide?

The canonical SMILES for 5-(difluoromethyl)-N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-(2-prop-2-enoyl-2-azaspiro[4.5]decan-8-yl)benzimidazol-2-yl]thiophene-2-carboxamide is C=CC(=O)N1CCC2(CCC(n3c(NC(=O)c4ccc(C(F)F)s4)nc4cc(CN[C@@H](C)C(C)(C)C)ccc43)CC2)C1.

What is the InChIKey of 5-(difluoromethyl)-N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-(2-prop-2-enoyl-2-azaspiro[4.5]decan-8-yl)benzimidazol-2-yl]thiophene-2-carboxamide?

The InChIKey is XMGQMGMUPNFVGE-SNTWUSTJSA-N. The full InChI is InChI=1S/C32H41F2N5O2S/c1-6-27(40)38-16-15-32(19-38)13-11-22(12-14-32)39-24-8-7-21(18-35-20(2)31(3,4)5)17-23(24)36-30(39)37-29(41)26-10-9-25(42-26)28(33)34/h6-10,17,20,22,28,35H,1,11-16,18-19H2,2-5H3,(H,36,37,41)/t20-,22?,32?/m0/s1.

What are the key properties of 5-(difluoromethyl)-N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-(2-prop-2-enoyl-2-azaspiro[4.5]decan-8-yl)benzimidazol-2-yl]thiophene-2-carboxamide?

5-(difluoromethyl)-N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-(2-prop-2-enoyl-2-azaspiro[4.5]decan-8-yl)benzimidazol-2-yl]thiophene-2-carboxamide has a molecular weight of 597.78 g/mol, XLogP of 7.33, 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-(2-prop-2-enoyl-2-azaspiro[4.5]decan-8-yl)benzimidazol-2-yl]thiophene-2-carboxamide is sourced from PubChem (CID 142287296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).