3-[[7-[5-chloro-1-[(4-fluoropiperidin-4-yl)methyl]indol-7-yl]thieno[3,2-b]pyridin-2-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione

C29H28ClFN4O2S — CID 162744931

About 3-[[7-[5-chloro-1-[(4-fluoropiperidin-4-yl)methyl]indol-7-yl]thieno[3,2-b]pyridin-2-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione

3-[[7-[5-chloro-1-[(4-fluoropiperidin-4-yl)methyl]indol-7-yl]thieno[3,2-b]pyridin-2-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione (PubChem CID 162744931) has the molecular formula C29H28ClFN4O2S and a molecular weight of 551.09 g/mol. Its IUPAC name is 3-[[7-[5-chloro-1-[(4-fluoropiperidin-4-yl)methyl]indol-7-yl]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-1-[(4-fluoropiperidin-4-yl)methyl]indol-7-yl]thieno[3,2-b]pyridin-2-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione
• PubChem CID: 162744931
• Molecular Formula: C29H28ClFN4O2S
• Molecular Weight: 551.09 g/mol
• Exact Mass: 550.16
• IUPAC Name: 3-[[7-[5-chloro-1-[(4-fluoropiperidin-4-yl)methyl]indol-7-yl]thieno[3,2-b]pyridin-2-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione
• SMILES: CC1(C)C2C(=O)N(Cc3cc4nccc(-c5cc(Cl)cc6ccn(CC7(F)CCNCC7)c56)c4s3)C(=O)C21
• InChI: InChI=1S/C29H28ClFN4O2S/c1-28(2)22-23(28)27(37)35(26(22)36)14-18-13-21-25(38-18)19(3-7-33-21)20-12-17(30)11-16-4-10-34(24(16)20)15-29(31)5-8-32-9-6-29/h3-4,7,10-13,22-23,32H,5-6,8-9,14-15H2,1-2H3
• InChIKey: QLBUPXMBAFPVRH-UHFFFAOYSA-N
• XLogP: 5.80
• TPSA: 67.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.09
LogP ≤ 5	5.80
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-1-[(4-fluoropiperidin-4-yl)methyl]indol-7-yl]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-1-[(4-fluoropiperidin-4-yl)methyl]indol-7-yl]thieno[3,2-b]pyridin-2-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione (CID 162744931) is 3-[[7-[5-chloro-1-[(4-fluoropiperidin-4-yl)methyl]indol-7-yl]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-1-[(4-fluoropiperidin-4-yl)methyl]indol-7-yl]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-1-[(4-fluoropiperidin-4-yl)methyl]indol-7-yl]thieno[3,2-b]pyridin-2-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione is CC1(C)C2C(=O)N(Cc3cc4nccc(-c5cc(Cl)cc6ccn(CC7(F)CCNCC7)c56)c4s3)C(=O)C21.

What is the InChIKey of 3-[[7-[5-chloro-1-[(4-fluoropiperidin-4-yl)methyl]indol-7-yl]thieno[3,2-b]pyridin-2-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione?

The InChIKey is QLBUPXMBAFPVRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28ClFN4O2S/c1-28(2)22-23(28)27(37)35(26(22)36)14-18-13-21-25(38-18)19(3-7-33-21)20-12-17(30)11-16-4-10-34(24(16)20)15-29(31)5-8-32-9-6-29/h3-4,7,10-13,22-23,32H,5-6,8-9,14-15H2,1-2H3.

What are the key properties of 3-[[7-[5-chloro-1-[(4-fluoropiperidin-4-yl)methyl]indol-7-yl]thieno[3,2-b]pyridin-2-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione?

3-[[7-[5-chloro-1-[(4-fluoropiperidin-4-yl)methyl]indol-7-yl]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 551.09 g/mol, XLogP of 5.80, 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-1-[(4-fluoropiperidin-4-yl)methyl]indol-7-yl]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 162744931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).