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

C22H21FN7O6PS-2 — CID 140749427

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

[4-[4-[[1-(3-ethoxycyclobutyl)-3-(3-fluoro-2-pyridinyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methyl phosphate (PubChem CID 140749427) has the molecular formula C22H21FN7O6PS-2 and a molecular weight of 561.49 g/mol. Its IUPAC name is [4-[4-[[1-(3-ethoxycyclobutyl)-3-(3-fluoro-2-pyridinyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methyl phosphate.

Molecular Properties

• Compound Name: [4-[4-[[1-(3-ethoxycyclobutyl)-3-(3-fluoro-2-pyridinyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methyl phosphate
• PubChem CID: 140749427
• Molecular Formula: C22H21FN7O6PS-2
• Molecular Weight: 561.49 g/mol
• Exact Mass: 561.10
• IUPAC Name: [4-[4-[[1-(3-ethoxycyclobutyl)-3-(3-fluoro-2-pyridinyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methyl phosphate
• SMILES: CCOC1CC(n2cc(NC(=O)c3csc(-c4cnn(COP(=O)([O-])[O-])c4)n3)c(-c3ncccc3F)n2)C1
• InChI: InChI=1S/C22H23FN7O6PS/c1-2-35-15-6-14(7-15)30-10-17(20(28-30)19-16(23)4-3-5-24-19)26-21(31)18-11-38-22(27-18)13-8-25-29(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)/p-2
• InChIKey: PVDHZXYHGQHINP-UHFFFAOYSA-L
• XLogP: 2.20
• TPSA: 172.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.49
LogP ≤ 5	2.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [4-[4-[[1-(3-ethoxycyclobutyl)-3-(3-fluoro-2-pyridinyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methyl phosphate (CID 140749427) is [4-[4-[[1-(3-ethoxycyclobutyl)-3-(3-fluoro-2-pyridinyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methyl phosphate.

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

The canonical SMILES for [4-[4-[[1-(3-ethoxycyclobutyl)-3-(3-fluoro-2-pyridinyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methyl phosphate is CCOC1CC(n2cc(NC(=O)c3csc(-c4cnn(COP(=O)([O-])[O-])c4)n3)c(-c3ncccc3F)n2)C1.

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

The InChIKey is PVDHZXYHGQHINP-UHFFFAOYSA-L. The full InChI is InChI=1S/C22H23FN7O6PS/c1-2-35-15-6-14(7-15)30-10-17(20(28-30)19-16(23)4-3-5-24-19)26-21(31)18-11-38-22(27-18)13-8-25-29(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)/p-2.

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

[4-[4-[[1-(3-ethoxycyclobutyl)-3-(3-fluoro-2-pyridinyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methyl phosphate has a molecular weight of 561.49 g/mol, XLogP of 2.20, 10 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[4-[[1-(3-ethoxycyclobutyl)-3-(3-fluoro-2-pyridinyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methyl phosphate is sourced from PubChem (CID 140749427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).