6,6-dimethyl-3-[[7-[4-methyl-3-[3-[(propan-2-ylamino)methyl]pyrrolidine-1-carbonyl]-6-(trifluoromethyl)-2-pyridinyl]thieno[3,2-b]pyridin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione;trihydrochloride

C31H37Cl3F3N5O3S — CID 168844425

About 6,6-dimethyl-3-[[7-[4-methyl-3-[3-[(propan-2-ylamino)methyl]pyrrolidine-1-carbonyl]-6-(trifluoromethyl)-2-pyridinyl]thieno[3,2-b]pyridin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione;trihydrochloride

6,6-dimethyl-3-[[7-[4-methyl-3-[3-[(propan-2-ylamino)methyl]pyrrolidine-1-carbonyl]-6-(trifluoromethyl)-2-pyridinyl]thieno[3,2-b]pyridin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione;trihydrochloride (PubChem CID 168844425) has the molecular formula C31H37Cl3F3N5O3S and a molecular weight of 723.09 g/mol. Its IUPAC name is 6,6-dimethyl-3-[[7-[4-methyl-3-[3-[(propan-2-ylamino)methyl]pyrrolidine-1-carbonyl]-6-(trifluoromethyl)-2-pyridinyl]thieno[3,2-b]pyridin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione;trihydrochloride.

Molecular Properties

• Compound Name: 6,6-dimethyl-3-[[7-[4-methyl-3-[3-[(propan-2-ylamino)methyl]pyrrolidine-1-carbonyl]-6-(trifluoromethyl)-2-pyridinyl]thieno[3,2-b]pyridin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione;trihydrochloride
• PubChem CID: 168844425
• Molecular Formula: C31H37Cl3F3N5O3S
• Molecular Weight: 723.09 g/mol
• Exact Mass: 721.16
• IUPAC Name: 6,6-dimethyl-3-[[7-[4-methyl-3-[3-[(propan-2-ylamino)methyl]pyrrolidine-1-carbonyl]-6-(trifluoromethyl)-2-pyridinyl]thieno[3,2-b]pyridin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione;trihydrochloride
• SMILES: Cc1cc(C(F)(F)F)nc(-c2ccnc3cc(CN4C(=O)C5C(C4=O)C5(C)C)sc23)c1C(=O)N1CCC(CNC(C)C)C1.Cl.Cl.Cl
• InChI: InChI=1S/C31H34F3N5O3S.3ClH/c1-15(2)36-12-17-7-9-38(13-17)27(40)22-16(3)10-21(31(32,33)34)37-25(22)19-6-8-35-20-11-18(43-26(19)20)14-39-28(41)23-24(29(39)42)30(23,4)5;;;/h6,8,10-11,15,17,23-24,36H,7,9,12-14H2,1-5H3;3*1H
• InChIKey: FKWVRXOTVGZWIB-UHFFFAOYSA-N
• XLogP: 6.55
• TPSA: 95.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	723.09
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	1
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 6,6-dimethyl-3-[[7-[4-methyl-3-[3-[(propan-2-ylamino)methyl]pyrrolidine-1-carbonyl]-6-(trifluoromethyl)-2-pyridinyl]thieno[3,2-b]pyridin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione;trihydrochloride?

The IUPAC name of 6,6-dimethyl-3-[[7-[4-methyl-3-[3-[(propan-2-ylamino)methyl]pyrrolidine-1-carbonyl]-6-(trifluoromethyl)-2-pyridinyl]thieno[3,2-b]pyridin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione;trihydrochloride (CID 168844425) is 6,6-dimethyl-3-[[7-[4-methyl-3-[3-[(propan-2-ylamino)methyl]pyrrolidine-1-carbonyl]-6-(trifluoromethyl)-2-pyridinyl]thieno[3,2-b]pyridin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione;trihydrochloride.

What is the SMILES notation for 6,6-dimethyl-3-[[7-[4-methyl-3-[3-[(propan-2-ylamino)methyl]pyrrolidine-1-carbonyl]-6-(trifluoromethyl)-2-pyridinyl]thieno[3,2-b]pyridin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione;trihydrochloride?

The canonical SMILES for 6,6-dimethyl-3-[[7-[4-methyl-3-[3-[(propan-2-ylamino)methyl]pyrrolidine-1-carbonyl]-6-(trifluoromethyl)-2-pyridinyl]thieno[3,2-b]pyridin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione;trihydrochloride is Cc1cc(C(F)(F)F)nc(-c2ccnc3cc(CN4C(=O)C5C(C4=O)C5(C)C)sc23)c1C(=O)N1CCC(CNC(C)C)C1.Cl.Cl.Cl.

What is the InChIKey of 6,6-dimethyl-3-[[7-[4-methyl-3-[3-[(propan-2-ylamino)methyl]pyrrolidine-1-carbonyl]-6-(trifluoromethyl)-2-pyridinyl]thieno[3,2-b]pyridin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione;trihydrochloride?

The InChIKey is FKWVRXOTVGZWIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34F3N5O3S.3ClH/c1-15(2)36-12-17-7-9-38(13-17)27(40)22-16(3)10-21(31(32,33)34)37-25(22)19-6-8-35-20-11-18(43-26(19)20)14-39-28(41)23-24(29(39)42)30(23,4)5;;;/h6,8,10-11,15,17,23-24,36H,7,9,12-14H2,1-5H3;3*1H.

What are the key properties of 6,6-dimethyl-3-[[7-[4-methyl-3-[3-[(propan-2-ylamino)methyl]pyrrolidine-1-carbonyl]-6-(trifluoromethyl)-2-pyridinyl]thieno[3,2-b]pyridin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione;trihydrochloride?

6,6-dimethyl-3-[[7-[4-methyl-3-[3-[(propan-2-ylamino)methyl]pyrrolidine-1-carbonyl]-6-(trifluoromethyl)-2-pyridinyl]thieno[3,2-b]pyridin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione;trihydrochloride has a molecular weight of 723.09 g/mol, XLogP of 6.55, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6,6-dimethyl-3-[[7-[4-methyl-3-[3-[(propan-2-ylamino)methyl]pyrrolidine-1-carbonyl]-6-(trifluoromethyl)-2-pyridinyl]thieno[3,2-b]pyridin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione;trihydrochloride is sourced from PubChem (CID 168844425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).