[4-[4-[[1-cyclohexyl-3-(3,6-difluoro-2-pyridinyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methyl 2-formylcyclohexane-1-carboxylate;ethanol;methanol

C33H41F2N7O6S — CID 167508596

About [4-[4-[[1-cyclohexyl-3-(3,6-difluoro-2-pyridinyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methyl 2-formylcyclohexane-1-carboxylate;ethanol;methanol

[4-[4-[[1-cyclohexyl-3-(3,6-difluoro-2-pyridinyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methyl 2-formylcyclohexane-1-carboxylate;ethanol;methanol (PubChem CID 167508596) has the molecular formula C33H41F2N7O6S and a molecular weight of 701.80 g/mol. Its IUPAC name is [4-[4-[[1-cyclohexyl-3-(3,6-difluoro-2-pyridinyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methyl 2-formylcyclohexane-1-carboxylate;ethanol;methanol.

Molecular Properties

• Compound Name: [4-[4-[[1-cyclohexyl-3-(3,6-difluoro-2-pyridinyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methyl 2-formylcyclohexane-1-carboxylate;ethanol;methanol
• PubChem CID: 167508596
• Molecular Formula: C33H41F2N7O6S
• Molecular Weight: 701.80 g/mol
• Exact Mass: 701.28
• IUPAC Name: [4-[4-[[1-cyclohexyl-3-(3,6-difluoro-2-pyridinyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methyl 2-formylcyclohexane-1-carboxylate;ethanol;methanol
• SMILES: CCO.CO.O=CC1CCCCC1C(=O)OCn1cc(-c2nc(C(=O)Nc3cn(C4CCCCC4)nc3-c3nc(F)ccc3F)cs2)cn1
• InChI: InChI=1S/C30H31F2N7O4S.C2H6O.CH4O/c31-22-10-11-25(32)36-26(22)27-23(14-39(37-27)20-7-2-1-3-8-20)34-28(41)24-16-44-29(35-24)19-12-33-38(13-19)17-43-30(42)21-9-5-4-6-18(21)15-40;1-2-3;1-2/h10-16,18,20-21H,1-9,17H2,(H,34,41);3H,2H2,1H3;2H,1H3
• InChIKey: NTXMQJJDQUHTFJ-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 174.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	701.80
LogP ≤ 5	5.41
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': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[4-[[1-cyclohexyl-3-(3,6-difluoro-2-pyridinyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methyl 2-formylcyclohexane-1-carboxylate;ethanol;methanol?

The IUPAC name of [4-[4-[[1-cyclohexyl-3-(3,6-difluoro-2-pyridinyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methyl 2-formylcyclohexane-1-carboxylate;ethanol;methanol (CID 167508596) is [4-[4-[[1-cyclohexyl-3-(3,6-difluoro-2-pyridinyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methyl 2-formylcyclohexane-1-carboxylate;ethanol;methanol.

What is the SMILES notation for [4-[4-[[1-cyclohexyl-3-(3,6-difluoro-2-pyridinyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methyl 2-formylcyclohexane-1-carboxylate;ethanol;methanol?

The canonical SMILES for [4-[4-[[1-cyclohexyl-3-(3,6-difluoro-2-pyridinyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methyl 2-formylcyclohexane-1-carboxylate;ethanol;methanol is CCO.CO.O=CC1CCCCC1C(=O)OCn1cc(-c2nc(C(=O)Nc3cn(C4CCCCC4)nc3-c3nc(F)ccc3F)cs2)cn1.

What is the InChIKey of [4-[4-[[1-cyclohexyl-3-(3,6-difluoro-2-pyridinyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methyl 2-formylcyclohexane-1-carboxylate;ethanol;methanol?

The InChIKey is NTXMQJJDQUHTFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F2N7O4S.C2H6O.CH4O/c31-22-10-11-25(32)36-26(22)27-23(14-39(37-27)20-7-2-1-3-8-20)34-28(41)24-16-44-29(35-24)19-12-33-38(13-19)17-43-30(42)21-9-5-4-6-18(21)15-40;1-2-3;1-2/h10-16,18,20-21H,1-9,17H2,(H,34,41);3H,2H2,1H3;2H,1H3.

What are the key properties of [4-[4-[[1-cyclohexyl-3-(3,6-difluoro-2-pyridinyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methyl 2-formylcyclohexane-1-carboxylate;ethanol;methanol?

[4-[4-[[1-cyclohexyl-3-(3,6-difluoro-2-pyridinyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methyl 2-formylcyclohexane-1-carboxylate;ethanol;methanol has a molecular weight of 701.80 g/mol, XLogP of 5.41, 9 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[4-[[1-cyclohexyl-3-(3,6-difluoro-2-pyridinyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methyl 2-formylcyclohexane-1-carboxylate;ethanol;methanol is sourced from PubChem (CID 167508596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).