2-amino-2-(hydroxymethyl)propane-1,3-diol;4-[[4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methoxy]-4-oxobutanoic acid

C32H40F2N8O9S — CID 157133405

About 2-amino-2-(hydroxymethyl)propane-1,3-diol;4-[[4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methoxy]-4-oxobutanoic acid

2-amino-2-(hydroxymethyl)propane-1,3-diol;4-[[4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methoxy]-4-oxobutanoic acid (PubChem CID 157133405) has the molecular formula C32H40F2N8O9S and a molecular weight of 750.78 g/mol. Its IUPAC name is 2-amino-2-(hydroxymethyl)propane-1,3-diol;4-[[4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methoxy]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 2-amino-2-(hydroxymethyl)propane-1,3-diol;4-[[4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methoxy]-4-oxobutanoic acid
• PubChem CID: 157133405
• Molecular Formula: C32H40F2N8O9S
• Molecular Weight: 750.78 g/mol
• Exact Mass: 750.26
• IUPAC Name: 2-amino-2-(hydroxymethyl)propane-1,3-diol;4-[[4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methoxy]-4-oxobutanoic acid
• SMILES: CCOC1CCC(n2cc(NC(=O)c3csc(-c4cnn(COC(=O)CCC(=O)O)c4)n3)c(-c3nc(F)ccc3F)n2)CC1.NC(CO)(CO)CO
• InChI: InChI=1S/C28H29F2N7O6S.C4H11NO3/c1-2-42-18-5-3-17(4-6-18)37-13-20(26(35-37)25-19(29)7-8-22(30)34-25)32-27(41)21-14-44-28(33-21)16-11-31-36(12-16)15-43-24(40)10-9-23(38)39;5-4(1-6,2-7)3-8/h7-8,11-14,17-18H,2-6,9-10,15H2,1H3,(H,32,41)(H,38,39);6-8H,1-3,5H2
• InChIKey: AJIKAEKXYQEDHR-UHFFFAOYSA-N
• XLogP: 2.34
• TPSA: 250.06 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 15
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	750.78
LogP ≤ 5	2.34
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-(hydroxymethyl)propane-1,3-diol;4-[[4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methoxy]-4-oxobutanoic acid?

The IUPAC name of 2-amino-2-(hydroxymethyl)propane-1,3-diol;4-[[4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methoxy]-4-oxobutanoic acid (CID 157133405) is 2-amino-2-(hydroxymethyl)propane-1,3-diol;4-[[4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methoxy]-4-oxobutanoic acid.

What is the SMILES notation for 2-amino-2-(hydroxymethyl)propane-1,3-diol;4-[[4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methoxy]-4-oxobutanoic acid?

The canonical SMILES for 2-amino-2-(hydroxymethyl)propane-1,3-diol;4-[[4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methoxy]-4-oxobutanoic acid is CCOC1CCC(n2cc(NC(=O)c3csc(-c4cnn(COC(=O)CCC(=O)O)c4)n3)c(-c3nc(F)ccc3F)n2)CC1.NC(CO)(CO)CO.

What is the InChIKey of 2-amino-2-(hydroxymethyl)propane-1,3-diol;4-[[4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methoxy]-4-oxobutanoic acid?

The InChIKey is AJIKAEKXYQEDHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F2N7O6S.C4H11NO3/c1-2-42-18-5-3-17(4-6-18)37-13-20(26(35-37)25-19(29)7-8-22(30)34-25)32-27(41)21-14-44-28(33-21)16-11-31-36(12-16)15-43-24(40)10-9-23(38)39;5-4(1-6,2-7)3-8/h7-8,11-14,17-18H,2-6,9-10,15H2,1H3,(H,32,41)(H,38,39);6-8H,1-3,5H2.

What are the key properties of 2-amino-2-(hydroxymethyl)propane-1,3-diol;4-[[4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methoxy]-4-oxobutanoic acid?

2-amino-2-(hydroxymethyl)propane-1,3-diol;4-[[4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methoxy]-4-oxobutanoic acid has a molecular weight of 750.78 g/mol, XLogP of 2.34, 15 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-2-(hydroxymethyl)propane-1,3-diol;4-[[4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methoxy]-4-oxobutanoic acid is sourced from PubChem (CID 157133405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).