[4-[4-[[1-(3-ethoxycyclobutyl)-3-(6-fluoro-2-pyridinyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methyl dihydrogen phosphate

C22H23FN7O6PS — CID 122638510

About [4-[4-[[1-(3-ethoxycyclobutyl)-3-(6-fluoro-2-pyridinyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methyl dihydrogen phosphate

[4-[4-[[1-(3-ethoxycyclobutyl)-3-(6-fluoro-2-pyridinyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methyl dihydrogen phosphate (PubChem CID 122638510) has the molecular formula C22H23FN7O6PS and a molecular weight of 563.51 g/mol. Its IUPAC name is [4-[4-[[1-(3-ethoxycyclobutyl)-3-(6-fluoro-2-pyridinyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methyl dihydrogen phosphate.

Molecular Properties

• Compound Name: [4-[4-[[1-(3-ethoxycyclobutyl)-3-(6-fluoro-2-pyridinyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methyl dihydrogen phosphate
• PubChem CID: 122638510
• Molecular Formula: C22H23FN7O6PS
• Molecular Weight: 563.51 g/mol
• Exact Mass: 563.12
• IUPAC Name: [4-[4-[[1-(3-ethoxycyclobutyl)-3-(6-fluoro-2-pyridinyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methyl dihydrogen phosphate
• SMILES: CCOC1CC(n2cc(NC(=O)c3csc(-c4cnn(COP(=O)(O)O)c4)n3)c(-c3cccc(F)n3)n2)C1
• InChI: InChI=1S/C22H23FN7O6PS/c1-2-35-15-6-14(7-15)30-10-17(20(28-30)16-4-3-5-19(23)25-16)26-21(31)18-11-38-22(27-18)13-8-24-29(9-13)12-36-37(32,33)34/h3-5,8-11,14-15H,2,6-7,12H2,1H3,(H,26,31)(H2,32,33,34)
• InChIKey: WYMWQJIGEUCFTO-UHFFFAOYSA-N
• XLogP: 3.46
• TPSA: 166.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.51
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

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 [4-[4-[[1-(3-ethoxycyclobutyl)-3-(6-fluoro-2-pyridinyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methyl dihydrogen phosphate?

The IUPAC name of [4-[4-[[1-(3-ethoxycyclobutyl)-3-(6-fluoro-2-pyridinyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methyl dihydrogen phosphate (CID 122638510) is [4-[4-[[1-(3-ethoxycyclobutyl)-3-(6-fluoro-2-pyridinyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methyl dihydrogen phosphate.

What is the SMILES notation for [4-[4-[[1-(3-ethoxycyclobutyl)-3-(6-fluoro-2-pyridinyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methyl dihydrogen phosphate?

The canonical SMILES for [4-[4-[[1-(3-ethoxycyclobutyl)-3-(6-fluoro-2-pyridinyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methyl dihydrogen phosphate is CCOC1CC(n2cc(NC(=O)c3csc(-c4cnn(COP(=O)(O)O)c4)n3)c(-c3cccc(F)n3)n2)C1.

What is the InChIKey of [4-[4-[[1-(3-ethoxycyclobutyl)-3-(6-fluoro-2-pyridinyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methyl dihydrogen phosphate?

The InChIKey is WYMWQJIGEUCFTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN7O6PS/c1-2-35-15-6-14(7-15)30-10-17(20(28-30)16-4-3-5-19(23)25-16)26-21(31)18-11-38-22(27-18)13-8-24-29(9-13)12-36-37(32,33)34/h3-5,8-11,14-15H,2,6-7,12H2,1H3,(H,26,31)(H2,32,33,34).

What are the key properties of [4-[4-[[1-(3-ethoxycyclobutyl)-3-(6-fluoro-2-pyridinyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methyl dihydrogen phosphate?

[4-[4-[[1-(3-ethoxycyclobutyl)-3-(6-fluoro-2-pyridinyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methyl dihydrogen phosphate has a molecular weight of 563.51 g/mol, XLogP of 3.46, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[4-[[1-(3-ethoxycyclobutyl)-3-(6-fluoro-2-pyridinyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 122638510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).