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

C22H23FN7O5PS — CID 145176643

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 phosphite

[4-[4-[[1-(3-ethoxycyclobutyl)-3-(6-fluoro-2-pyridinyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methyl dihydrogen phosphite (PubChem CID 145176643) has the molecular formula C22H23FN7O5PS and a molecular weight of 547.51 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 phosphite.

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 phosphite
• PubChem CID: 145176643
• Molecular Formula: C22H23FN7O5PS
• Molecular Weight: 547.51 g/mol
• Exact Mass: 547.12
• 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 phosphite
• SMILES: CCOC1CC(n2cc(NC(=O)c3csc(-c4cnn(COP(O)O)c4)n3)c(-c3cccc(F)n3)n2)C1
• InChI: InChI=1S/C22H23FN7O5PS/c1-2-34-15-6-14(7-15)30-10-17(20(28-30)16-4-3-5-19(23)25-16)26-21(31)18-11-37-22(27-18)13-8-24-29(9-13)12-35-36(32)33/h3-5,8-11,14-15,32-33H,2,6-7,12H2,1H3,(H,26,31)
• InChIKey: FPMYDMRXGMNRQI-UHFFFAOYSA-N
• XLogP: 3.58
• TPSA: 149.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.51
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

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 phosphite?

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 phosphite (CID 145176643) 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 phosphite.

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 phosphite?

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 phosphite is CCOC1CC(n2cc(NC(=O)c3csc(-c4cnn(COP(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 phosphite?

The InChIKey is FPMYDMRXGMNRQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN7O5PS/c1-2-34-15-6-14(7-15)30-10-17(20(28-30)16-4-3-5-19(23)25-16)26-21(31)18-11-37-22(27-18)13-8-24-29(9-13)12-35-36(32)33/h3-5,8-11,14-15,32-33H,2,6-7,12H2,1H3,(H,26,31).

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 phosphite?

[4-[4-[[1-(3-ethoxycyclobutyl)-3-(6-fluoro-2-pyridinyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methyl dihydrogen phosphite has a molecular weight of 547.51 g/mol, XLogP of 3.58, 10 rotatable bonds, 3 hydrogen bond donors, and 12 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 phosphite is sourced from PubChem (CID 145176643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).