5-(difluoromethyl)-N-[5-[[[(2R)-1-hydroxy-3,3-dimethylbutan-2-yl]amino]methyl]-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]thiophene-2-carboxamide

C29H31F2N5O3S — CID 126737610

About 5-(difluoromethyl)-N-[5-[[[(2R)-1-hydroxy-3,3-dimethylbutan-2-yl]amino]methyl]-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]thiophene-2-carboxamide

5-(difluoromethyl)-N-[5-[[[(2R)-1-hydroxy-3,3-dimethylbutan-2-yl]amino]methyl]-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]thiophene-2-carboxamide (PubChem CID 126737610) has the molecular formula C29H31F2N5O3S and a molecular weight of 567.66 g/mol. Its IUPAC name is 5-(difluoromethyl)-N-[5-[[[(2R)-1-hydroxy-3,3-dimethylbutan-2-yl]amino]methyl]-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: 5-(difluoromethyl)-N-[5-[[[(2R)-1-hydroxy-3,3-dimethylbutan-2-yl]amino]methyl]-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]thiophene-2-carboxamide
• PubChem CID: 126737610
• Molecular Formula: C29H31F2N5O3S
• Molecular Weight: 567.66 g/mol
• Exact Mass: 567.21
• IUPAC Name: 5-(difluoromethyl)-N-[5-[[[(2R)-1-hydroxy-3,3-dimethylbutan-2-yl]amino]methyl]-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]thiophene-2-carboxamide
• SMILES: C=CC(=O)Nc1cccc(-n2c(NC(=O)c3ccc(C(F)F)s3)nc3cc(CN[C@@H](CO)C(C)(C)C)ccc32)c1
• InChI: InChI=1S/C29H31F2N5O3S/c1-5-25(38)33-18-7-6-8-19(14-18)36-21-10-9-17(15-32-24(16-37)29(2,3)4)13-20(21)34-28(36)35-27(39)23-12-11-22(40-23)26(30)31/h5-14,24,26,32,37H,1,15-16H2,2-4H3,(H,33,38)(H,34,35,39)/t24-/m0/s1
• InChIKey: MSHPVFXMNAAWKJ-DEOSSOPVSA-N
• XLogP: 5.90
• TPSA: 108.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.66
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	4
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 5-(difluoromethyl)-N-[5-[[[(2R)-1-hydroxy-3,3-dimethylbutan-2-yl]amino]methyl]-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]thiophene-2-carboxamide?

The IUPAC name of 5-(difluoromethyl)-N-[5-[[[(2R)-1-hydroxy-3,3-dimethylbutan-2-yl]amino]methyl]-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]thiophene-2-carboxamide (CID 126737610) is 5-(difluoromethyl)-N-[5-[[[(2R)-1-hydroxy-3,3-dimethylbutan-2-yl]amino]methyl]-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]thiophene-2-carboxamide.

What is the SMILES notation for 5-(difluoromethyl)-N-[5-[[[(2R)-1-hydroxy-3,3-dimethylbutan-2-yl]amino]methyl]-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]thiophene-2-carboxamide?

The canonical SMILES for 5-(difluoromethyl)-N-[5-[[[(2R)-1-hydroxy-3,3-dimethylbutan-2-yl]amino]methyl]-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]thiophene-2-carboxamide is C=CC(=O)Nc1cccc(-n2c(NC(=O)c3ccc(C(F)F)s3)nc3cc(CN[C@@H](CO)C(C)(C)C)ccc32)c1.

What is the InChIKey of 5-(difluoromethyl)-N-[5-[[[(2R)-1-hydroxy-3,3-dimethylbutan-2-yl]amino]methyl]-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]thiophene-2-carboxamide?

The InChIKey is MSHPVFXMNAAWKJ-DEOSSOPVSA-N. The full InChI is InChI=1S/C29H31F2N5O3S/c1-5-25(38)33-18-7-6-8-19(14-18)36-21-10-9-17(15-32-24(16-37)29(2,3)4)13-20(21)34-28(36)35-27(39)23-12-11-22(40-23)26(30)31/h5-14,24,26,32,37H,1,15-16H2,2-4H3,(H,33,38)(H,34,35,39)/t24-/m0/s1.

What are the key properties of 5-(difluoromethyl)-N-[5-[[[(2R)-1-hydroxy-3,3-dimethylbutan-2-yl]amino]methyl]-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]thiophene-2-carboxamide?

5-(difluoromethyl)-N-[5-[[[(2R)-1-hydroxy-3,3-dimethylbutan-2-yl]amino]methyl]-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]thiophene-2-carboxamide has a molecular weight of 567.66 g/mol, XLogP of 5.90, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(difluoromethyl)-N-[5-[[[(2R)-1-hydroxy-3,3-dimethylbutan-2-yl]amino]methyl]-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]thiophene-2-carboxamide is sourced from PubChem (CID 126737610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).