[4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methyl (2R)-2-amino-3-methylbutanoate

C₂₉H₃₄F₂N₈O₄S — CID 155782816

About [4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methyl (2R)-2-amino-3-methylbutanoate

[4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methyl (2R)-2-amino-3-methylbutanoate (PubChem CID 155782816) has the molecular formula C₂₉H₃₄F₂N₈O₄S and a molecular weight of 628.71 g/mol. Its IUPAC name is [4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methyl (2R)-2-amino-3-methylbutanoate.

Molecular Properties

• Compound Name: [4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methyl (2R)-2-amino-3-methylbutanoate
• PubChem CID: 155782816
• Molecular Formula: C₂₉H₃₄F₂N₈O₄S
• Molecular Weight: 628.71 g/mol
• Exact Mass: 628.24
• IUPAC Name: [4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methyl (2R)-2-amino-3-methylbutanoate
• SMILES: CCOC1CCC(n2cc(NC(=O)c3csc(-c4cnn(COC(=O)[C@H](N)C(C)C)c4)n3)c(-c3nc(F)ccc3F)n2)CC1
• InChI: InChI=1S/C29H34F2N8O4S/c1-4-42-19-7-5-18(6-8-19)39-13-21(26(37-39)25-20(30)9-10-23(31)36-25)34-27(40)22-14-44-28(35-22)17-11-33-38(12-17)15-43-29(41)24(32)16(2)3/h9-14,16,18-19,24H,4-8,15,32H2,1-3H3,(H,34,40)/t18?,19?,24-/m1/s1
• InChIKey: FVOKBBZKGGMLJP-RGELYXPASA-N
• XLogP: 4.80
• TPSA: 152.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.71
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methyl (2R)-2-amino-3-methylbutanoate?

The IUPAC name of [4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methyl (2R)-2-amino-3-methylbutanoate (CID 155782816) is [4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methyl (2R)-2-amino-3-methylbutanoate.

What is the SMILES notation for [4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methyl (2R)-2-amino-3-methylbutanoate?

The canonical SMILES for [4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methyl (2R)-2-amino-3-methylbutanoate is CCOC1CCC(n2cc(NC(=O)c3csc(-c4cnn(COC(=O)[C@H](N)C(C)C)c4)n3)c(-c3nc(F)ccc3F)n2)CC1.

What is the InChIKey of [4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methyl (2R)-2-amino-3-methylbutanoate?

The InChIKey is FVOKBBZKGGMLJP-RGELYXPASA-N. The full InChI is InChI=1S/C29H34F2N8O4S/c1-4-42-19-7-5-18(6-8-19)39-13-21(26(37-39)25-20(30)9-10-23(31)36-25)34-27(40)22-14-44-28(35-22)17-11-33-38(12-17)15-43-29(41)24(32)16(2)3/h9-14,16,18-19,24H,4-8,15,32H2,1-3H3,(H,34,40)/t18?,19?,24-/m1/s1.

What are the key properties of [4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methyl (2R)-2-amino-3-methylbutanoate?

[4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methyl (2R)-2-amino-3-methylbutanoate has a molecular weight of 628.71 g/mol, XLogP of 4.80, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methyl (2R)-2-amino-3-methylbutanoate is sourced from PubChem (CID 155782816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155782816 — identifiers, structure, computed properties (public domain)

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