3,3,4-trimethyl-1-[[7-[4-methyl-3-[3-[(propan-2-ylamino)methyl]pyrrolidine-1-carbonyl]-6-(trifluoromethyl)-2-pyridinyl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione

C31H36F3N5O3S — CID 170040800

About 3,3,4-trimethyl-1-[[7-[4-methyl-3-[3-[(propan-2-ylamino)methyl]pyrrolidine-1-carbonyl]-6-(trifluoromethyl)-2-pyridinyl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione

3,3,4-trimethyl-1-[[7-[4-methyl-3-[3-[(propan-2-ylamino)methyl]pyrrolidine-1-carbonyl]-6-(trifluoromethyl)-2-pyridinyl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione (PubChem CID 170040800) has the molecular formula C31H36F3N5O3S and a molecular weight of 615.72 g/mol. Its IUPAC name is 3,3,4-trimethyl-1-[[7-[4-methyl-3-[3-[(propan-2-ylamino)methyl]pyrrolidine-1-carbonyl]-6-(trifluoromethyl)-2-pyridinyl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione.

Molecular Properties

• Compound Name: 3,3,4-trimethyl-1-[[7-[4-methyl-3-[3-[(propan-2-ylamino)methyl]pyrrolidine-1-carbonyl]-6-(trifluoromethyl)-2-pyridinyl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione
• PubChem CID: 170040800
• Molecular Formula: C31H36F3N5O3S
• Molecular Weight: 615.72 g/mol
• Exact Mass: 615.25
• IUPAC Name: 3,3,4-trimethyl-1-[[7-[4-methyl-3-[3-[(propan-2-ylamino)methyl]pyrrolidine-1-carbonyl]-6-(trifluoromethyl)-2-pyridinyl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione
• SMILES: Cc1cc(C(F)(F)F)nc(-c2ccnc3cc(CN4C(=O)C(C)C(C)(C)C4=O)sc23)c1C(=O)N1CCC(CNC(C)C)C1
• InChI: InChI=1S/C31H36F3N5O3S/c1-16(2)36-13-19-8-10-38(14-19)28(41)24-17(3)11-23(31(32,33)34)37-25(24)21-7-9-35-22-12-20(43-26(21)22)15-39-27(40)18(4)30(5,6)29(39)42/h7,9,11-12,16,18-19,36H,8,10,13-15H2,1-6H3
• InChIKey: BTVQLKLQNNHCRC-UHFFFAOYSA-N
• XLogP: 5.68
• TPSA: 95.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.72
LogP ≤ 5	5.68
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 3,3,4-trimethyl-1-[[7-[4-methyl-3-[3-[(propan-2-ylamino)methyl]pyrrolidine-1-carbonyl]-6-(trifluoromethyl)-2-pyridinyl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione?

The IUPAC name of 3,3,4-trimethyl-1-[[7-[4-methyl-3-[3-[(propan-2-ylamino)methyl]pyrrolidine-1-carbonyl]-6-(trifluoromethyl)-2-pyridinyl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione (CID 170040800) is 3,3,4-trimethyl-1-[[7-[4-methyl-3-[3-[(propan-2-ylamino)methyl]pyrrolidine-1-carbonyl]-6-(trifluoromethyl)-2-pyridinyl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione.

What is the SMILES notation for 3,3,4-trimethyl-1-[[7-[4-methyl-3-[3-[(propan-2-ylamino)methyl]pyrrolidine-1-carbonyl]-6-(trifluoromethyl)-2-pyridinyl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione?

The canonical SMILES for 3,3,4-trimethyl-1-[[7-[4-methyl-3-[3-[(propan-2-ylamino)methyl]pyrrolidine-1-carbonyl]-6-(trifluoromethyl)-2-pyridinyl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione is Cc1cc(C(F)(F)F)nc(-c2ccnc3cc(CN4C(=O)C(C)C(C)(C)C4=O)sc23)c1C(=O)N1CCC(CNC(C)C)C1.

What is the InChIKey of 3,3,4-trimethyl-1-[[7-[4-methyl-3-[3-[(propan-2-ylamino)methyl]pyrrolidine-1-carbonyl]-6-(trifluoromethyl)-2-pyridinyl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione?

The InChIKey is BTVQLKLQNNHCRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36F3N5O3S/c1-16(2)36-13-19-8-10-38(14-19)28(41)24-17(3)11-23(31(32,33)34)37-25(24)21-7-9-35-22-12-20(43-26(21)22)15-39-27(40)18(4)30(5,6)29(39)42/h7,9,11-12,16,18-19,36H,8,10,13-15H2,1-6H3.

What are the key properties of 3,3,4-trimethyl-1-[[7-[4-methyl-3-[3-[(propan-2-ylamino)methyl]pyrrolidine-1-carbonyl]-6-(trifluoromethyl)-2-pyridinyl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione?

3,3,4-trimethyl-1-[[7-[4-methyl-3-[3-[(propan-2-ylamino)methyl]pyrrolidine-1-carbonyl]-6-(trifluoromethyl)-2-pyridinyl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione has a molecular weight of 615.72 g/mol, XLogP of 5.68, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3,3,4-trimethyl-1-[[7-[4-methyl-3-[3-[(propan-2-ylamino)methyl]pyrrolidine-1-carbonyl]-6-(trifluoromethyl)-2-pyridinyl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 170040800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).