3-[[7-[3-(2-azaspiro[3.3]heptan-6-ylamino)-4-methyl-6-(trifluoromethyl)-2-pyridinyl]thieno[3,2-b]pyridin-2-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione

C28H28F3N5O2S — CID 168844210

About 3-[[7-[3-(2-azaspiro[3.3]heptan-6-ylamino)-4-methyl-6-(trifluoromethyl)-2-pyridinyl]thieno[3,2-b]pyridin-2-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione

3-[[7-[3-(2-azaspiro[3.3]heptan-6-ylamino)-4-methyl-6-(trifluoromethyl)-2-pyridinyl]thieno[3,2-b]pyridin-2-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione (PubChem CID 168844210) has the molecular formula C28H28F3N5O2S and a molecular weight of 555.63 g/mol. Its IUPAC name is 3-[[7-[3-(2-azaspiro[3.3]heptan-6-ylamino)-4-methyl-6-(trifluoromethyl)-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-[3-(2-azaspiro[3.3]heptan-6-ylamino)-4-methyl-6-(trifluoromethyl)-2-pyridinyl]thieno[3,2-b]pyridin-2-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione
• PubChem CID: 168844210
• Molecular Formula: C28H28F3N5O2S
• Molecular Weight: 555.63 g/mol
• Exact Mass: 555.19
• IUPAC Name: 3-[[7-[3-(2-azaspiro[3.3]heptan-6-ylamino)-4-methyl-6-(trifluoromethyl)-2-pyridinyl]thieno[3,2-b]pyridin-2-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione
• SMILES: Cc1cc(C(F)(F)F)nc(-c2ccnc3cc(CN4C(=O)C5C(C4=O)C5(C)C)sc23)c1NC1CC2(CNC2)C1
• InChI: InChI=1S/C28H28F3N5O2S/c1-13-6-18(28(29,30)31)35-22(21(13)34-14-8-27(9-14)11-32-12-27)16-4-5-33-17-7-15(39-23(16)17)10-36-24(37)19-20(25(36)38)26(19,2)3/h4-7,14,19-20,32,34H,8-12H2,1-3H3
• InChIKey: DHFCVUWFJNMXQH-UHFFFAOYSA-N
• XLogP: 4.99
• TPSA: 87.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.63
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[7-[3-(2-azaspiro[3.3]heptan-6-ylamino)-4-methyl-6-(trifluoromethyl)-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-[3-(2-azaspiro[3.3]heptan-6-ylamino)-4-methyl-6-(trifluoromethyl)-2-pyridinyl]thieno[3,2-b]pyridin-2-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione (CID 168844210) is 3-[[7-[3-(2-azaspiro[3.3]heptan-6-ylamino)-4-methyl-6-(trifluoromethyl)-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-[3-(2-azaspiro[3.3]heptan-6-ylamino)-4-methyl-6-(trifluoromethyl)-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-[3-(2-azaspiro[3.3]heptan-6-ylamino)-4-methyl-6-(trifluoromethyl)-2-pyridinyl]thieno[3,2-b]pyridin-2-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione is Cc1cc(C(F)(F)F)nc(-c2ccnc3cc(CN4C(=O)C5C(C4=O)C5(C)C)sc23)c1NC1CC2(CNC2)C1.

What is the InChIKey of 3-[[7-[3-(2-azaspiro[3.3]heptan-6-ylamino)-4-methyl-6-(trifluoromethyl)-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 DHFCVUWFJNMXQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F3N5O2S/c1-13-6-18(28(29,30)31)35-22(21(13)34-14-8-27(9-14)11-32-12-27)16-4-5-33-17-7-15(39-23(16)17)10-36-24(37)19-20(25(36)38)26(19,2)3/h4-7,14,19-20,32,34H,8-12H2,1-3H3.

What are the key properties of 3-[[7-[3-(2-azaspiro[3.3]heptan-6-ylamino)-4-methyl-6-(trifluoromethyl)-2-pyridinyl]thieno[3,2-b]pyridin-2-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione?

3-[[7-[3-(2-azaspiro[3.3]heptan-6-ylamino)-4-methyl-6-(trifluoromethyl)-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 555.63 g/mol, XLogP of 4.99, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[7-[3-(2-azaspiro[3.3]heptan-6-ylamino)-4-methyl-6-(trifluoromethyl)-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 168844210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).