2-amino-2-(hydroxymethyl)propane-1,3-diol;[4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methyl dihydrogen phosphate

C₂₈H₃₇F₂N₈O₉PS — CID 167705888

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

2-amino-2-(hydroxymethyl)propane-1,3-diol;[4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methyl dihydrogen phosphate (PubChem CID 167705888) has the molecular formula C₂₈H₃₇F₂N₈O₉PS and a molecular weight of 730.69 g/mol. Its IUPAC name is 2-amino-2-(hydroxymethyl)propane-1,3-diol;[4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methyl dihydrogen phosphate.

Molecular Properties

• Compound Name: 2-amino-2-(hydroxymethyl)propane-1,3-diol;[4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methyl dihydrogen phosphate
• PubChem CID: 167705888
• Molecular Formula: C₂₈H₃₇F₂N₈O₉PS
• Molecular Weight: 730.69 g/mol
• Exact Mass: 730.21
• IUPAC Name: 2-amino-2-(hydroxymethyl)propane-1,3-diol;[4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methyl dihydrogen phosphate
• SMILES: CCOC1CCC(n2cc(NC(=O)c3csc(-c4cnn(COP(=O)(O)O)c4)n3)c(-c3nc(F)ccc3F)n2)CC1.NC(CO)(CO)CO
• InChI: InChI=1S/C24H26F2N7O6PS.C4H11NO3/c1-2-38-16-5-3-15(4-6-16)33-11-18(22(31-33)21-17(25)7-8-20(26)30-21)28-23(34)19-12-41-24(29-19)14-9-27-32(10-14)13-39-40(35,36)37;5-4(1-6,2-7)3-8/h7-12,15-16H,2-6,13H2,1H3,(H,28,34)(H2,35,36,37);6-8H,1-3,5H2
• InChIKey: ZCFQXUYJDNHTOJ-UHFFFAOYSA-N
• XLogP: 2.04
• TPSA: 253.22 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 15
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	730.69
LogP ≤ 5	2.04
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-amino-2-(hydroxymethyl)propane-1,3-diol;[4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methyl dihydrogen phosphate (CID 167705888) is 2-amino-2-(hydroxymethyl)propane-1,3-diol;[4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methyl dihydrogen phosphate.

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

The canonical SMILES for 2-amino-2-(hydroxymethyl)propane-1,3-diol;[4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methyl dihydrogen phosphate is CCOC1CCC(n2cc(NC(=O)c3csc(-c4cnn(COP(=O)(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-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methyl dihydrogen phosphate?

The InChIKey is ZCFQXUYJDNHTOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F2N7O6PS.C4H11NO3/c1-2-38-16-5-3-15(4-6-16)33-11-18(22(31-33)21-17(25)7-8-20(26)30-21)28-23(34)19-12-41-24(29-19)14-9-27-32(10-14)13-39-40(35,36)37;5-4(1-6,2-7)3-8/h7-12,15-16H,2-6,13H2,1H3,(H,28,34)(H2,35,36,37);6-8H,1-3,5H2.

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

2-amino-2-(hydroxymethyl)propane-1,3-diol;[4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methyl dihydrogen phosphate has a molecular weight of 730.69 g/mol, XLogP of 2.04, 13 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-2-(hydroxymethyl)propane-1,3-diol;[4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 167705888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 167705888 — identifiers, structure, computed properties (public domain)

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