3-[[7-[5-chloro-1-[(3-fluoropyrrolidin-3-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

C28H26ClFN4O2S — CID 162744868

About 3-[[7-[5-chloro-1-[(3-fluoropyrrolidin-3-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-[(3-fluoropyrrolidin-3-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 162744868) has the molecular formula C28H26ClFN4O2S and a molecular weight of 537.06 g/mol. Its IUPAC name is 3-[[7-[5-chloro-1-[(3-fluoropyrrolidin-3-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-[(3-fluoropyrrolidin-3-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: 162744868
• Molecular Formula: C28H26ClFN4O2S
• Molecular Weight: 537.06 g/mol
• Exact Mass: 536.14
• IUPAC Name: 3-[[7-[5-chloro-1-[(3-fluoropyrrolidin-3-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)CCNC7)c56)c4s3)C(=O)C21
• InChI: InChI=1S/C28H26ClFN4O2S/c1-27(2)21-22(27)26(36)34(25(21)35)12-17-11-20-24(37-17)18(3-6-32-20)19-10-16(29)9-15-4-8-33(23(15)19)14-28(30)5-7-31-13-28/h3-4,6,8-11,21-22,31H,5,7,12-14H2,1-2H3
• InChIKey: CEXYKQKOZSTRPM-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 67.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.06
LogP ≤ 5	5.41
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-[(3-fluoropyrrolidin-3-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-[(3-fluoropyrrolidin-3-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 162744868) is 3-[[7-[5-chloro-1-[(3-fluoropyrrolidin-3-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-[(3-fluoropyrrolidin-3-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-[(3-fluoropyrrolidin-3-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)CCNC7)c56)c4s3)C(=O)C21.

What is the InChIKey of 3-[[7-[5-chloro-1-[(3-fluoropyrrolidin-3-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 CEXYKQKOZSTRPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClFN4O2S/c1-27(2)21-22(27)26(36)34(25(21)35)12-17-11-20-24(37-17)18(3-6-32-20)19-10-16(29)9-15-4-8-33(23(15)19)14-28(30)5-7-31-13-28/h3-4,6,8-11,21-22,31H,5,7,12-14H2,1-2H3.

What are the key properties of 3-[[7-[5-chloro-1-[(3-fluoropyrrolidin-3-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-[(3-fluoropyrrolidin-3-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 537.06 g/mol, XLogP of 5.41, 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-[(3-fluoropyrrolidin-3-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 162744868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).