N-[4-[2-[(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]thieno[3,2-b]pyridin-7-yl]-2-methyl-6-(trifluoromethyl)-3-pyridinyl]-3,3-difluorocyclobutane-1-carboxamide

C27H23F5N4O3S — CID 168844157

About N-[4-[2-[(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]thieno[3,2-b]pyridin-7-yl]-2-methyl-6-(trifluoromethyl)-3-pyridinyl]-3,3-difluorocyclobutane-1-carboxamide

N-[4-[2-[(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]thieno[3,2-b]pyridin-7-yl]-2-methyl-6-(trifluoromethyl)-3-pyridinyl]-3,3-difluorocyclobutane-1-carboxamide (PubChem CID 168844157) has the molecular formula C27H23F5N4O3S and a molecular weight of 578.56 g/mol. Its IUPAC name is N-[4-[2-[(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]thieno[3,2-b]pyridin-7-yl]-2-methyl-6-(trifluoromethyl)-3-pyridinyl]-3,3-difluorocyclobutane-1-carboxamide.

Molecular Properties

• Compound Name: N-[4-[2-[(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]thieno[3,2-b]pyridin-7-yl]-2-methyl-6-(trifluoromethyl)-3-pyridinyl]-3,3-difluorocyclobutane-1-carboxamide
• PubChem CID: 168844157
• Molecular Formula: C27H23F5N4O3S
• Molecular Weight: 578.56 g/mol
• Exact Mass: 578.14
• IUPAC Name: N-[4-[2-[(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]thieno[3,2-b]pyridin-7-yl]-2-methyl-6-(trifluoromethyl)-3-pyridinyl]-3,3-difluorocyclobutane-1-carboxamide
• SMILES: Cc1nc(C(F)(F)F)cc(-c2ccnc3cc(CN4C(=O)C5C(C4=O)C5(C)C)sc23)c1NC(=O)C1CC(F)(F)C1
• InChI: InChI=1S/C27H23F5N4O3S/c1-11-20(35-22(37)12-8-26(28,29)9-12)15(7-17(34-11)27(30,31)32)14-4-5-33-16-6-13(40-21(14)16)10-36-23(38)18-19(24(36)39)25(18,2)3/h4-7,12,18-19H,8-10H2,1-3H3,(H,35,37)
• InChIKey: GYDRHZSDYGEKHB-UHFFFAOYSA-N
• XLogP: 5.81
• TPSA: 92.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.56
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]thieno[3,2-b]pyridin-7-yl]-2-methyl-6-(trifluoromethyl)-3-pyridinyl]-3,3-difluorocyclobutane-1-carboxamide?

The IUPAC name of N-[4-[2-[(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]thieno[3,2-b]pyridin-7-yl]-2-methyl-6-(trifluoromethyl)-3-pyridinyl]-3,3-difluorocyclobutane-1-carboxamide (CID 168844157) is N-[4-[2-[(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]thieno[3,2-b]pyridin-7-yl]-2-methyl-6-(trifluoromethyl)-3-pyridinyl]-3,3-difluorocyclobutane-1-carboxamide.

What is the SMILES notation for N-[4-[2-[(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]thieno[3,2-b]pyridin-7-yl]-2-methyl-6-(trifluoromethyl)-3-pyridinyl]-3,3-difluorocyclobutane-1-carboxamide?

The canonical SMILES for N-[4-[2-[(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]thieno[3,2-b]pyridin-7-yl]-2-methyl-6-(trifluoromethyl)-3-pyridinyl]-3,3-difluorocyclobutane-1-carboxamide is Cc1nc(C(F)(F)F)cc(-c2ccnc3cc(CN4C(=O)C5C(C4=O)C5(C)C)sc23)c1NC(=O)C1CC(F)(F)C1.

What is the InChIKey of N-[4-[2-[(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]thieno[3,2-b]pyridin-7-yl]-2-methyl-6-(trifluoromethyl)-3-pyridinyl]-3,3-difluorocyclobutane-1-carboxamide?

The InChIKey is GYDRHZSDYGEKHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F5N4O3S/c1-11-20(35-22(37)12-8-26(28,29)9-12)15(7-17(34-11)27(30,31)32)14-4-5-33-16-6-13(40-21(14)16)10-36-23(38)18-19(24(36)39)25(18,2)3/h4-7,12,18-19H,8-10H2,1-3H3,(H,35,37).

What are the key properties of N-[4-[2-[(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]thieno[3,2-b]pyridin-7-yl]-2-methyl-6-(trifluoromethyl)-3-pyridinyl]-3,3-difluorocyclobutane-1-carboxamide?

N-[4-[2-[(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]thieno[3,2-b]pyridin-7-yl]-2-methyl-6-(trifluoromethyl)-3-pyridinyl]-3,3-difluorocyclobutane-1-carboxamide has a molecular weight of 578.56 g/mol, XLogP of 5.81, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-[(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]thieno[3,2-b]pyridin-7-yl]-2-methyl-6-(trifluoromethyl)-3-pyridinyl]-3,3-difluorocyclobutane-1-carboxamide is sourced from PubChem (CID 168844157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).