ethanol;1-(2-methylpropanoyloxy)ethyl 4-[4-[[(E)-1-amino-3-cyclohexylimino-1-(3,6-difluoro-2-pyridinyl)prop-1-en-2-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazole-1-carboxylate

C30H37F2N7O6S — CID 167508589

About ethanol;1-(2-methylpropanoyloxy)ethyl 4-[4-[[(E)-1-amino-3-cyclohexylimino-1-(3,6-difluoro-2-pyridinyl)prop-1-en-2-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazole-1-carboxylate

ethanol;1-(2-methylpropanoyloxy)ethyl 4-[4-[[(E)-1-amino-3-cyclohexylimino-1-(3,6-difluoro-2-pyridinyl)prop-1-en-2-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazole-1-carboxylate (PubChem CID 167508589) has the molecular formula C30H37F2N7O6S and a molecular weight of 661.73 g/mol. Its IUPAC name is ethanol;1-(2-methylpropanoyloxy)ethyl 4-[4-[[(E)-1-amino-3-cyclohexylimino-1-(3,6-difluoro-2-pyridinyl)prop-1-en-2-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazole-1-carboxylate.

Molecular Properties

• Compound Name: ethanol;1-(2-methylpropanoyloxy)ethyl 4-[4-[[(E)-1-amino-3-cyclohexylimino-1-(3,6-difluoro-2-pyridinyl)prop-1-en-2-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazole-1-carboxylate
• PubChem CID: 167508589
• Molecular Formula: C30H37F2N7O6S
• Molecular Weight: 661.73 g/mol
• Exact Mass: 661.25
• IUPAC Name: ethanol;1-(2-methylpropanoyloxy)ethyl 4-[4-[[(E)-1-amino-3-cyclohexylimino-1-(3,6-difluoro-2-pyridinyl)prop-1-en-2-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazole-1-carboxylate
• SMILES: CC(OC(=O)C(C)C)OC(=O)n1cc(-c2nc(C(=O)NC(/C=N/C3CCCCC3)=C(/N)c3nc(F)ccc3F)cs2)cn1.CCO
• InChI: InChI=1S/C28H31F2N7O5S.C2H6O/c1-15(2)27(39)41-16(3)42-28(40)37-13-17(11-33-37)26-35-21(14-43-26)25(38)34-20(12-32-18-7-5-4-6-8-18)23(31)24-19(29)9-10-22(30)36-24;1-2-3/h9-16,18H,4-8,31H2,1-3H3,(H,34,38);3H,2H2,1H3/b23-20+,32-12+
• InChIKey: OKHBJDVLBLHNHH-LCUUGCKASA-N
• XLogP: 4.67
• TPSA: 183.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.73
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethanol;1-(2-methylpropanoyloxy)ethyl 4-[4-[[(E)-1-amino-3-cyclohexylimino-1-(3,6-difluoro-2-pyridinyl)prop-1-en-2-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazole-1-carboxylate?

The IUPAC name of ethanol;1-(2-methylpropanoyloxy)ethyl 4-[4-[[(E)-1-amino-3-cyclohexylimino-1-(3,6-difluoro-2-pyridinyl)prop-1-en-2-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazole-1-carboxylate (CID 167508589) is ethanol;1-(2-methylpropanoyloxy)ethyl 4-[4-[[(E)-1-amino-3-cyclohexylimino-1-(3,6-difluoro-2-pyridinyl)prop-1-en-2-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazole-1-carboxylate.

What is the SMILES notation for ethanol;1-(2-methylpropanoyloxy)ethyl 4-[4-[[(E)-1-amino-3-cyclohexylimino-1-(3,6-difluoro-2-pyridinyl)prop-1-en-2-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazole-1-carboxylate?

The canonical SMILES for ethanol;1-(2-methylpropanoyloxy)ethyl 4-[4-[[(E)-1-amino-3-cyclohexylimino-1-(3,6-difluoro-2-pyridinyl)prop-1-en-2-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazole-1-carboxylate is CC(OC(=O)C(C)C)OC(=O)n1cc(-c2nc(C(=O)NC(/C=N/C3CCCCC3)=C(/N)c3nc(F)ccc3F)cs2)cn1.CCO.

What is the InChIKey of ethanol;1-(2-methylpropanoyloxy)ethyl 4-[4-[[(E)-1-amino-3-cyclohexylimino-1-(3,6-difluoro-2-pyridinyl)prop-1-en-2-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazole-1-carboxylate?

The InChIKey is OKHBJDVLBLHNHH-LCUUGCKASA-N. The full InChI is InChI=1S/C28H31F2N7O5S.C2H6O/c1-15(2)27(39)41-16(3)42-28(40)37-13-17(11-33-37)26-35-21(14-43-26)25(38)34-20(12-32-18-7-5-4-6-8-18)23(31)24-19(29)9-10-22(30)36-24;1-2-3/h9-16,18H,4-8,31H2,1-3H3,(H,34,38);3H,2H2,1H3/b23-20+,32-12+;.

What are the key properties of ethanol;1-(2-methylpropanoyloxy)ethyl 4-[4-[[(E)-1-amino-3-cyclohexylimino-1-(3,6-difluoro-2-pyridinyl)prop-1-en-2-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazole-1-carboxylate?

ethanol;1-(2-methylpropanoyloxy)ethyl 4-[4-[[(E)-1-amino-3-cyclohexylimino-1-(3,6-difluoro-2-pyridinyl)prop-1-en-2-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazole-1-carboxylate has a molecular weight of 661.73 g/mol, XLogP of 4.67, 9 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for ethanol;1-(2-methylpropanoyloxy)ethyl 4-[4-[[(E)-1-amino-3-cyclohexylimino-1-(3,6-difluoro-2-pyridinyl)prop-1-en-2-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazole-1-carboxylate is sourced from PubChem (CID 167508589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).