3-chloro-1-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]propane-1-sulfinic acid

C27H29ClFN5O2S2 — CID 138674201

About 3-chloro-1-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]propane-1-sulfinic acid

3-chloro-1-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]propane-1-sulfinic acid (PubChem CID 138674201) has the molecular formula C27H29ClFN5O2S2 and a molecular weight of 574.15 g/mol. Its IUPAC name is 3-chloro-1-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]propane-1-sulfinic acid.

Molecular Properties

• Compound Name: 3-chloro-1-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]propane-1-sulfinic acid
• PubChem CID: 138674201
• Molecular Formula: C27H29ClFN5O2S2
• Molecular Weight: 574.15 g/mol
• Exact Mass: 573.14
• IUPAC Name: 3-chloro-1-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]propane-1-sulfinic acid
• SMILES: CCc1nc2ccc(C3=CCN(C(CCCl)S(=O)O)CC3)cn2c1N(C)c1nc(-c2ccc(F)cc2)cs1
• InChI: InChI=1S/C27H29ClFN5O2S2/c1-3-22-26(32(2)27-31-23(17-37-27)19-4-7-21(29)8-5-19)34-16-20(6-9-24(34)30-22)18-11-14-33(15-12-18)25(10-13-28)38(35)36/h4-9,11,16-17,25H,3,10,12-15H2,1-2H3,(H,35,36)
• InChIKey: OZKRSPRTUZUMIK-UHFFFAOYSA-N
• XLogP: 6.19
• TPSA: 73.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.15
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]propane-1-sulfinic acid?

The IUPAC name of 3-chloro-1-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]propane-1-sulfinic acid (CID 138674201) is 3-chloro-1-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]propane-1-sulfinic acid.

What is the SMILES notation for 3-chloro-1-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]propane-1-sulfinic acid?

The canonical SMILES for 3-chloro-1-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]propane-1-sulfinic acid is CCc1nc2ccc(C3=CCN(C(CCCl)S(=O)O)CC3)cn2c1N(C)c1nc(-c2ccc(F)cc2)cs1.

What is the InChIKey of 3-chloro-1-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]propane-1-sulfinic acid?

The InChIKey is OZKRSPRTUZUMIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClFN5O2S2/c1-3-22-26(32(2)27-31-23(17-37-27)19-4-7-21(29)8-5-19)34-16-20(6-9-24(34)30-22)18-11-14-33(15-12-18)25(10-13-28)38(35)36/h4-9,11,16-17,25H,3,10,12-15H2,1-2H3,(H,35,36).

What are the key properties of 3-chloro-1-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]propane-1-sulfinic acid?

3-chloro-1-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]propane-1-sulfinic acid has a molecular weight of 574.15 g/mol, XLogP of 6.19, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-1-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]propane-1-sulfinic acid is sourced from PubChem (CID 138674201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).