1-(2-methylpropanoyloxy)ethyl 4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazole-1-carboxylate

C30H33F2N7O6S — CID 155782862

About 1-(2-methylpropanoyloxy)ethyl 4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazole-1-carboxylate

1-(2-methylpropanoyloxy)ethyl 4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazole-1-carboxylate (PubChem CID 155782862) has the molecular formula C30H33F2N7O6S and a molecular weight of 657.70 g/mol. Its IUPAC name is 1-(2-methylpropanoyloxy)ethyl 4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazole-1-carboxylate.

Molecular Properties

• Compound Name: 1-(2-methylpropanoyloxy)ethyl 4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazole-1-carboxylate
• PubChem CID: 155782862
• Molecular Formula: C30H33F2N7O6S
• Molecular Weight: 657.70 g/mol
• Exact Mass: 657.22
• IUPAC Name: 1-(2-methylpropanoyloxy)ethyl 4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazole-1-carboxylate
• SMILES: CCOC1CCC(n2cc(NC(=O)c3csc(-c4cnn(C(=O)OC(C)OC(=O)C(C)C)c4)n3)c(-c3nc(F)ccc3F)n2)CC1
• InChI: InChI=1S/C30H33F2N7O6S/c1-5-43-20-8-6-19(7-9-20)38-14-22(26(37-38)25-21(31)10-11-24(32)36-25)34-27(40)23-15-46-28(35-23)18-12-33-39(13-18)30(42)45-17(4)44-29(41)16(2)3/h10-17,19-20H,5-9H2,1-4H3,(H,34,40)
• InChIKey: DOLTWUUNRJXSJI-UHFFFAOYSA-N
• XLogP: 5.85
• TPSA: 152.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	657.70
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	1
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'}

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylpropanoyloxy)ethyl 4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazole-1-carboxylate?

The IUPAC name of 1-(2-methylpropanoyloxy)ethyl 4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazole-1-carboxylate (CID 155782862) is 1-(2-methylpropanoyloxy)ethyl 4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazole-1-carboxylate.

What is the SMILES notation for 1-(2-methylpropanoyloxy)ethyl 4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazole-1-carboxylate?

The canonical SMILES for 1-(2-methylpropanoyloxy)ethyl 4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazole-1-carboxylate is CCOC1CCC(n2cc(NC(=O)c3csc(-c4cnn(C(=O)OC(C)OC(=O)C(C)C)c4)n3)c(-c3nc(F)ccc3F)n2)CC1.

What is the InChIKey of 1-(2-methylpropanoyloxy)ethyl 4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazole-1-carboxylate?

The InChIKey is DOLTWUUNRJXSJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33F2N7O6S/c1-5-43-20-8-6-19(7-9-20)38-14-22(26(37-38)25-21(31)10-11-24(32)36-25)34-27(40)23-15-46-28(35-23)18-12-33-39(13-18)30(42)45-17(4)44-29(41)16(2)3/h10-17,19-20H,5-9H2,1-4H3,(H,34,40).

What are the key properties of 1-(2-methylpropanoyloxy)ethyl 4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazole-1-carboxylate?

1-(2-methylpropanoyloxy)ethyl 4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazole-1-carboxylate has a molecular weight of 657.70 g/mol, XLogP of 5.85, 10 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-methylpropanoyloxy)ethyl 4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazole-1-carboxylate is sourced from PubChem (CID 155782862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).