3-[[7-[5-chloro-2-[(3S,4R)-3-fluoropiperidin-4-yl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione

C27H27ClFN3O3S — CID 138609882

About 3-[[7-[5-chloro-2-[(3S,4R)-3-fluoropiperidin-4-yl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione

3-[[7-[5-chloro-2-[(3S,4R)-3-fluoropiperidin-4-yl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione (PubChem CID 138609882) has the molecular formula C27H27ClFN3O3S and a molecular weight of 528.05 g/mol. Its IUPAC name is 3-[[7-[5-chloro-2-[(3S,4R)-3-fluoropiperidin-4-yl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione.

Molecular Properties

• Compound Name: 3-[[7-[5-chloro-2-[(3S,4R)-3-fluoropiperidin-4-yl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione
• PubChem CID: 138609882
• Molecular Formula: C27H27ClFN3O3S
• Molecular Weight: 528.05 g/mol
• Exact Mass: 527.14
• IUPAC Name: 3-[[7-[5-chloro-2-[(3S,4R)-3-fluoropiperidin-4-yl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione
• SMILES: Cc1cc(Cl)cc(-c2ccnc3cc(CN4C(=O)C5C(C4=O)C5(C)C)sc23)c1O[C@@H]1CCNC[C@@H]1F
• InChI: InChI=1S/C27H27ClFN3O3S/c1-13-8-14(28)9-17(23(13)35-20-5-6-30-11-18(20)29)16-4-7-31-19-10-15(36-24(16)19)12-32-25(33)21-22(26(32)34)27(21,2)3/h4,7-10,18,20-22,30H,5-6,11-12H2,1-3H3/t18-,20+,21?,22?/m0/s1
• InChIKey: ADIZIJHAKKXLPL-GRTSPXDGSA-N
• XLogP: 5.14
• TPSA: 71.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.05
LogP ≤ 5	5.14
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 3-[[7-[5-chloro-2-[(3S,4R)-3-fluoropiperidin-4-yl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione?

The IUPAC name of 3-[[7-[5-chloro-2-[(3S,4R)-3-fluoropiperidin-4-yl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione (CID 138609882) is 3-[[7-[5-chloro-2-[(3S,4R)-3-fluoropiperidin-4-yl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione.

What is the SMILES notation for 3-[[7-[5-chloro-2-[(3S,4R)-3-fluoropiperidin-4-yl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione?

The canonical SMILES for 3-[[7-[5-chloro-2-[(3S,4R)-3-fluoropiperidin-4-yl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione is Cc1cc(Cl)cc(-c2ccnc3cc(CN4C(=O)C5C(C4=O)C5(C)C)sc23)c1O[C@@H]1CCNC[C@@H]1F.

What is the InChIKey of 3-[[7-[5-chloro-2-[(3S,4R)-3-fluoropiperidin-4-yl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione?

The InChIKey is ADIZIJHAKKXLPL-GRTSPXDGSA-N. The full InChI is InChI=1S/C27H27ClFN3O3S/c1-13-8-14(28)9-17(23(13)35-20-5-6-30-11-18(20)29)16-4-7-31-19-10-15(36-24(16)19)12-32-25(33)21-22(26(32)34)27(21,2)3/h4,7-10,18,20-22,30H,5-6,11-12H2,1-3H3/t18-,20+,21?,22?/m0/s1.

What are the key properties of 3-[[7-[5-chloro-2-[(3S,4R)-3-fluoropiperidin-4-yl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione?

3-[[7-[5-chloro-2-[(3S,4R)-3-fluoropiperidin-4-yl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione has a molecular weight of 528.05 g/mol, XLogP of 5.14, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[7-[5-chloro-2-[(3S,4R)-3-fluoropiperidin-4-yl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione is sourced from PubChem (CID 138609882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).