2-[3-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperidin-1-yl]sulfinylpropyl]isoindole-1,3-dione

C35H35FN6O3S2 — CID 90446045

About 2-[3-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperidin-1-yl]sulfinylpropyl]isoindole-1,3-dione

2-[3-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperidin-1-yl]sulfinylpropyl]isoindole-1,3-dione (PubChem CID 90446045) has the molecular formula C35H35FN6O3S2 and a molecular weight of 670.84 g/mol. Its IUPAC name is 2-[3-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperidin-1-yl]sulfinylpropyl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-[3-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperidin-1-yl]sulfinylpropyl]isoindole-1,3-dione
• PubChem CID: 90446045
• Molecular Formula: C35H35FN6O3S2
• Molecular Weight: 670.84 g/mol
• Exact Mass: 670.22
• IUPAC Name: 2-[3-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperidin-1-yl]sulfinylpropyl]isoindole-1,3-dione
• SMILES: CCc1nc2ccc(C3CCN(S(=O)CCCN4C(=O)c5ccccc5C4=O)CC3)cn2c1N(C)c1nc(-c2ccc(F)cc2)cs1
• InChI: InChI=1S/C35H35FN6O3S2/c1-3-29-32(39(2)35-38-30(22-46-35)24-9-12-26(36)13-10-24)42-21-25(11-14-31(42)37-29)23-15-18-40(19-16-23)47(45)20-6-17-41-33(43)27-7-4-5-8-28(27)34(41)44/h4-5,7-14,21-23H,3,6,15-20H2,1-2H3
• InChIKey: HJRFFNWGSJQHAF-UHFFFAOYSA-N
• XLogP: 6.46
• TPSA: 91.12 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.84
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperidin-1-yl]sulfinylpropyl]isoindole-1,3-dione?

The IUPAC name of 2-[3-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperidin-1-yl]sulfinylpropyl]isoindole-1,3-dione (CID 90446045) is 2-[3-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperidin-1-yl]sulfinylpropyl]isoindole-1,3-dione.

What is the SMILES notation for 2-[3-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperidin-1-yl]sulfinylpropyl]isoindole-1,3-dione?

The canonical SMILES for 2-[3-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperidin-1-yl]sulfinylpropyl]isoindole-1,3-dione is CCc1nc2ccc(C3CCN(S(=O)CCCN4C(=O)c5ccccc5C4=O)CC3)cn2c1N(C)c1nc(-c2ccc(F)cc2)cs1.

What is the InChIKey of 2-[3-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperidin-1-yl]sulfinylpropyl]isoindole-1,3-dione?

The InChIKey is HJRFFNWGSJQHAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35FN6O3S2/c1-3-29-32(39(2)35-38-30(22-46-35)24-9-12-26(36)13-10-24)42-21-25(11-14-31(42)37-29)23-15-18-40(19-16-23)47(45)20-6-17-41-33(43)27-7-4-5-8-28(27)34(41)44/h4-5,7-14,21-23H,3,6,15-20H2,1-2H3.

What are the key properties of 2-[3-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperidin-1-yl]sulfinylpropyl]isoindole-1,3-dione?

2-[3-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperidin-1-yl]sulfinylpropyl]isoindole-1,3-dione has a molecular weight of 670.84 g/mol, XLogP of 6.46, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperidin-1-yl]sulfinylpropyl]isoindole-1,3-dione is sourced from PubChem (CID 90446045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).