3-[4-[2-ethyl-3-[[5-fluoro-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperidin-1-yl]sulfonylpropan-1-ol

C27H31F2N5O3S2 — CID 78426570

About 3-[4-[2-ethyl-3-[[5-fluoro-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperidin-1-yl]sulfonylpropan-1-ol

3-[4-[2-ethyl-3-[[5-fluoro-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperidin-1-yl]sulfonylpropan-1-ol (PubChem CID 78426570) has the molecular formula C27H31F2N5O3S2 and a molecular weight of 575.71 g/mol. Its IUPAC name is 3-[4-[2-ethyl-3-[[5-fluoro-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperidin-1-yl]sulfonylpropan-1-ol.

Molecular Properties

• Compound Name: 3-[4-[2-ethyl-3-[[5-fluoro-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperidin-1-yl]sulfonylpropan-1-ol
• PubChem CID: 78426570
• Molecular Formula: C27H31F2N5O3S2
• Molecular Weight: 575.71 g/mol
• Exact Mass: 575.18
• IUPAC Name: 3-[4-[2-ethyl-3-[[5-fluoro-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperidin-1-yl]sulfonylpropan-1-ol
• SMILES: CCc1nc2ccc(C3CCN(S(=O)(=O)CCCO)CC3)cn2c1N(C)c1nc(-c2ccc(F)cc2)c(F)s1
• InChI: InChI=1S/C27H31F2N5O3S2/c1-3-22-26(32(2)27-31-24(25(29)38-27)19-5-8-21(28)9-6-19)34-17-20(7-10-23(34)30-22)18-11-13-33(14-12-18)39(36,37)16-4-15-35/h5-10,17-18,35H,3-4,11-16H2,1-2H3
• InChIKey: PHSLPNNXCBKAET-UHFFFAOYSA-N
• XLogP: 4.96
• TPSA: 91.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.71
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-ethyl-3-[[5-fluoro-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperidin-1-yl]sulfonylpropan-1-ol?

The IUPAC name of 3-[4-[2-ethyl-3-[[5-fluoro-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperidin-1-yl]sulfonylpropan-1-ol (CID 78426570) is 3-[4-[2-ethyl-3-[[5-fluoro-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperidin-1-yl]sulfonylpropan-1-ol.

What is the SMILES notation for 3-[4-[2-ethyl-3-[[5-fluoro-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperidin-1-yl]sulfonylpropan-1-ol?

The canonical SMILES for 3-[4-[2-ethyl-3-[[5-fluoro-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperidin-1-yl]sulfonylpropan-1-ol is CCc1nc2ccc(C3CCN(S(=O)(=O)CCCO)CC3)cn2c1N(C)c1nc(-c2ccc(F)cc2)c(F)s1.

What is the InChIKey of 3-[4-[2-ethyl-3-[[5-fluoro-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperidin-1-yl]sulfonylpropan-1-ol?

The InChIKey is PHSLPNNXCBKAET-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F2N5O3S2/c1-3-22-26(32(2)27-31-24(25(29)38-27)19-5-8-21(28)9-6-19)34-17-20(7-10-23(34)30-22)18-11-13-33(14-12-18)39(36,37)16-4-15-35/h5-10,17-18,35H,3-4,11-16H2,1-2H3.

What are the key properties of 3-[4-[2-ethyl-3-[[5-fluoro-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperidin-1-yl]sulfonylpropan-1-ol?

3-[4-[2-ethyl-3-[[5-fluoro-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperidin-1-yl]sulfonylpropan-1-ol has a molecular weight of 575.71 g/mol, XLogP of 4.96, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[2-ethyl-3-[[5-fluoro-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperidin-1-yl]sulfonylpropan-1-ol is sourced from PubChem (CID 78426570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).