3-[[7-[6-chloro-3-[(3,3-difluorocyclobutyl)amino]-4-methyl-2-pyridinyl]thieno[3,2-b]pyridin-2-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione

C25H23ClF2N4O2S — CID 168844443

About 3-[[7-[6-chloro-3-[(3,3-difluorocyclobutyl)amino]-4-methyl-2-pyridinyl]thieno[3,2-b]pyridin-2-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione

3-[[7-[6-chloro-3-[(3,3-difluorocyclobutyl)amino]-4-methyl-2-pyridinyl]thieno[3,2-b]pyridin-2-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione (PubChem CID 168844443) has the molecular formula C25H23ClF2N4O2S and a molecular weight of 517.00 g/mol. Its IUPAC name is 3-[[7-[6-chloro-3-[(3,3-difluorocyclobutyl)amino]-4-methyl-2-pyridinyl]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-[6-chloro-3-[(3,3-difluorocyclobutyl)amino]-4-methyl-2-pyridinyl]thieno[3,2-b]pyridin-2-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione
• PubChem CID: 168844443
• Molecular Formula: C25H23ClF2N4O2S
• Molecular Weight: 517.00 g/mol
• Exact Mass: 516.12
• IUPAC Name: 3-[[7-[6-chloro-3-[(3,3-difluorocyclobutyl)amino]-4-methyl-2-pyridinyl]thieno[3,2-b]pyridin-2-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione
• SMILES: Cc1cc(Cl)nc(-c2ccnc3cc(CN4C(=O)C5C(C4=O)C5(C)C)sc23)c1NC1CC(F)(F)C1
• InChI: InChI=1S/C25H23ClF2N4O2S/c1-11-6-16(26)31-20(19(11)30-12-8-25(27,28)9-12)14-4-5-29-15-7-13(35-21(14)15)10-32-22(33)17-18(23(32)34)24(17,2)3/h4-7,12,17-18,30H,8-10H2,1-3H3
• InChIKey: JONGETOCBCZABB-UHFFFAOYSA-N
• XLogP: 5.67
• TPSA: 75.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.00
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[7-[6-chloro-3-[(3,3-difluorocyclobutyl)amino]-4-methyl-2-pyridinyl]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-[6-chloro-3-[(3,3-difluorocyclobutyl)amino]-4-methyl-2-pyridinyl]thieno[3,2-b]pyridin-2-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione (CID 168844443) is 3-[[7-[6-chloro-3-[(3,3-difluorocyclobutyl)amino]-4-methyl-2-pyridinyl]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-[6-chloro-3-[(3,3-difluorocyclobutyl)amino]-4-methyl-2-pyridinyl]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-[6-chloro-3-[(3,3-difluorocyclobutyl)amino]-4-methyl-2-pyridinyl]thieno[3,2-b]pyridin-2-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione is Cc1cc(Cl)nc(-c2ccnc3cc(CN4C(=O)C5C(C4=O)C5(C)C)sc23)c1NC1CC(F)(F)C1.

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

The InChIKey is JONGETOCBCZABB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClF2N4O2S/c1-11-6-16(26)31-20(19(11)30-12-8-25(27,28)9-12)14-4-5-29-15-7-13(35-21(14)15)10-32-22(33)17-18(23(32)34)24(17,2)3/h4-7,12,17-18,30H,8-10H2,1-3H3.

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

3-[[7-[6-chloro-3-[(3,3-difluorocyclobutyl)amino]-4-methyl-2-pyridinyl]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 517.00 g/mol, XLogP of 5.67, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[7-[6-chloro-3-[(3,3-difluorocyclobutyl)amino]-4-methyl-2-pyridinyl]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 168844443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).