tert-butyl 3-[3-[[6-(imidazo[1,2-a]pyridine-3-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonyl]amino]-5-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate

C32H32F3N5O5S — CID 170560732

About tert-butyl 3-[3-[[6-(imidazo[1,2-a]pyridine-3-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonyl]amino]-5-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate

tert-butyl 3-[3-[[6-(imidazo[1,2-a]pyridine-3-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonyl]amino]-5-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate (PubChem CID 170560732) has the molecular formula C32H32F3N5O5S and a molecular weight of 655.70 g/mol. Its IUPAC name is tert-butyl 3-[3-[[6-(imidazo[1,2-a]pyridine-3-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonyl]amino]-5-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[3-[[6-(imidazo[1,2-a]pyridine-3-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonyl]amino]-5-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate
• PubChem CID: 170560732
• Molecular Formula: C32H32F3N5O5S
• Molecular Weight: 655.70 g/mol
• Exact Mass: 655.21
• IUPAC Name: tert-butyl 3-[3-[[6-(imidazo[1,2-a]pyridine-3-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonyl]amino]-5-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC(Oc2cc(NC(=O)c3csc4c3CCN(C(=O)c3cnc5ccccn35)C4)cc(C(F)(F)F)c2)C1
• InChI: InChI=1S/C32H32F3N5O5S/c1-31(2,3)45-30(43)39-10-7-21(16-39)44-22-13-19(32(33,34)35)12-20(14-22)37-28(41)24-18-46-26-17-38(11-8-23(24)26)29(42)25-15-36-27-6-4-5-9-40(25)27/h4-6,9,12-15,18,21H,7-8,10-11,16-17H2,1-3H3,(H,37,41)
• InChIKey: COCBOHRCLSHKJG-UHFFFAOYSA-N
• XLogP: 6.25
• TPSA: 105.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.70
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[3-[[6-(imidazo[1,2-a]pyridine-3-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonyl]amino]-5-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl 3-[3-[[6-(imidazo[1,2-a]pyridine-3-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonyl]amino]-5-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate (CID 170560732) is tert-butyl 3-[3-[[6-(imidazo[1,2-a]pyridine-3-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonyl]amino]-5-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[3-[[6-(imidazo[1,2-a]pyridine-3-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonyl]amino]-5-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl 3-[3-[[6-(imidazo[1,2-a]pyridine-3-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonyl]amino]-5-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Oc2cc(NC(=O)c3csc4c3CCN(C(=O)c3cnc5ccccn35)C4)cc(C(F)(F)F)c2)C1.

What is the InChIKey of tert-butyl 3-[3-[[6-(imidazo[1,2-a]pyridine-3-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonyl]amino]-5-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate?

The InChIKey is COCBOHRCLSHKJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32F3N5O5S/c1-31(2,3)45-30(43)39-10-7-21(16-39)44-22-13-19(32(33,34)35)12-20(14-22)37-28(41)24-18-46-26-17-38(11-8-23(24)26)29(42)25-15-36-27-6-4-5-9-40(25)27/h4-6,9,12-15,18,21H,7-8,10-11,16-17H2,1-3H3,(H,37,41).

What are the key properties of tert-butyl 3-[3-[[6-(imidazo[1,2-a]pyridine-3-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonyl]amino]-5-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate?

tert-butyl 3-[3-[[6-(imidazo[1,2-a]pyridine-3-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonyl]amino]-5-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate has a molecular weight of 655.70 g/mol, XLogP of 6.25, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[3-[[6-(imidazo[1,2-a]pyridine-3-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonyl]amino]-5-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate is sourced from PubChem (CID 170560732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).