[4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]pyrazol-1-yl]methyl dihydrogen phosphate

C24H26F2N7O7P — CID 134454039

IUPAC[4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]pyrazol-1-yl]methyl dihydrogen phosphate
SMILESCCOC1CCC(n2cc(NC(=O)c3coc(-c4cnn(COP(=O)(O)O)c4)n3)c(-c3nc(F)ccc3F)n2)CC1
InChIInChI=1S/C24H26F2N7O7P/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)19-12-39-24(29-19)14-9-27-32(10-14)13-40-41(35,36)37/h7-12,15-16H,2-6,13H2,1H3,(H,28,34)(H2,35,36,37)
InChIKeyZVHKMXXFUBWJHS-UHFFFAOYSA-N
MW593.48 g/mol
LogP3.91
Rot. Bonds10

About [4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]pyrazol-1-yl]methyl dihydrogen phosphate

[4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]pyrazol-1-yl]methyl dihydrogen phosphate (PubChem CID 134454039) has the molecular formula C24H26F2N7O7P and a molecular weight of 593.48 g/mol. Its IUPAC name is [4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]pyrazol-1-yl]methyl dihydrogen phosphate.

Molecular Properties

Compound Name[4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]pyrazol-1-yl]methyl dihydrogen phosphate
PubChem CID134454039
Molecular FormulaC24H26F2N7O7P
Molecular Weight593.48 g/mol
Exact Mass593.16
IUPAC Name[4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]pyrazol-1-yl]methyl dihydrogen phosphate
SMILESCCOC1CCC(n2cc(NC(=O)c3coc(-c4cnn(COP(=O)(O)O)c4)n3)c(-c3nc(F)ccc3F)n2)CC1
InChIInChI=1S/C24H26F2N7O7P/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)19-12-39-24(29-19)14-9-27-32(10-14)13-40-41(35,36)37/h7-12,15-16H,2-6,13H2,1H3,(H,28,34)(H2,35,36,37)
InChIKeyZVHKMXXFUBWJHS-UHFFFAOYSA-N
XLogP3.91
TPSA179.65 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.48
LogP ≤ 53.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]pyrazol-1-yl]methyl dihydrogen phosphate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]pyrazol-1-yl]methyl dihydrogen phosphate?
The IUPAC name of [4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]pyrazol-1-yl]methyl dihydrogen phosphate (CID 134454039) is [4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]pyrazol-1-yl]methyl dihydrogen phosphate.
What is the SMILES notation for [4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]pyrazol-1-yl]methyl dihydrogen phosphate?
The canonical SMILES for [4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]pyrazol-1-yl]methyl dihydrogen phosphate is CCOC1CCC(n2cc(NC(=O)c3coc(-c4cnn(COP(=O)(O)O)c4)n3)c(-c3nc(F)ccc3F)n2)CC1.
What is the InChIKey of [4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]pyrazol-1-yl]methyl dihydrogen phosphate?
The InChIKey is ZVHKMXXFUBWJHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F2N7O7P/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)19-12-39-24(29-19)14-9-27-32(10-14)13-40-41(35,36)37/h7-12,15-16H,2-6,13H2,1H3,(H,28,34)(H2,35,36,37).
What are the key properties of [4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]pyrazol-1-yl]methyl dihydrogen phosphate?
[4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]pyrazol-1-yl]methyl dihydrogen phosphate has a molecular weight of 593.48 g/mol, XLogP of 3.91, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]pyrazol-1-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 134454039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).