1-[4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]ethylphosphonic acid

C25H28F2N7O5PS — CID 172772903

About 1-[4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]ethylphosphonic acid

1-[4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]ethylphosphonic acid (PubChem CID 172772903) has the molecular formula C25H28F2N7O5PS and a molecular weight of 607.58 g/mol. Its IUPAC name is 1-[4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]ethylphosphonic acid.

Molecular Properties

• Compound Name: 1-[4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]ethylphosphonic acid
• PubChem CID: 172772903
• Molecular Formula: C25H28F2N7O5PS
• Molecular Weight: 607.58 g/mol
• Exact Mass: 607.16
• IUPAC Name: 1-[4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]ethylphosphonic acid
• SMILES: CCOC1CCC(n2cc(NC(=O)c3csc(-c4cnn(C(C)P(=O)(O)O)c4)n3)c(-c3nc(F)ccc3F)n2)CC1
• InChI: InChI=1S/C25H28F2N7O5PS/c1-3-39-17-6-4-16(5-7-17)34-12-19(23(32-34)22-18(26)8-9-21(27)31-22)29-24(35)20-13-41-25(30-20)15-10-28-33(11-15)14(2)40(36,37)38/h8-14,16-17H,3-7H2,1-2H3,(H,29,35)(H2,36,37,38)
• InChIKey: NEVPUENXMPDRMI-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 157.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.58
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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 1-[4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]ethylphosphonic acid?

The IUPAC name of 1-[4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]ethylphosphonic acid (CID 172772903) is 1-[4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]ethylphosphonic acid.

What is the SMILES notation for 1-[4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]ethylphosphonic acid?

The canonical SMILES for 1-[4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]ethylphosphonic acid is CCOC1CCC(n2cc(NC(=O)c3csc(-c4cnn(C(C)P(=O)(O)O)c4)n3)c(-c3nc(F)ccc3F)n2)CC1.

What is the InChIKey of 1-[4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]ethylphosphonic acid?

The InChIKey is NEVPUENXMPDRMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F2N7O5PS/c1-3-39-17-6-4-16(5-7-17)34-12-19(23(32-34)22-18(26)8-9-21(27)31-22)29-24(35)20-13-41-25(30-20)15-10-28-33(11-15)14(2)40(36,37)38/h8-14,16-17H,3-7H2,1-2H3,(H,29,35)(H2,36,37,38).

What are the key properties of 1-[4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]ethylphosphonic acid?

1-[4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]ethylphosphonic acid has a molecular weight of 607.58 g/mol, XLogP of 5.01, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]ethylphosphonic acid is sourced from PubChem (CID 172772903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).