[3-[[3-[(3-chloro-5-cyanophenyl)methyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]methyl]pyrazolo[3,4-b]pyridin-1-yl]methyl dihydrogen phosphate

C22H16ClF3N5O5P — CID 56935741

About [3-[[3-[(3-chloro-5-cyanophenyl)methyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]methyl]pyrazolo[3,4-b]pyridin-1-yl]methyl dihydrogen phosphate

[3-[[3-[(3-chloro-5-cyanophenyl)methyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]methyl]pyrazolo[3,4-b]pyridin-1-yl]methyl dihydrogen phosphate (PubChem CID 56935741) has the molecular formula C22H16ClF3N5O5P and a molecular weight of 553.82 g/mol. Its IUPAC name is [3-[[3-[(3-chloro-5-cyanophenyl)methyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]methyl]pyrazolo[3,4-b]pyridin-1-yl]methyl dihydrogen phosphate.

Molecular Properties

• Compound Name: [3-[[3-[(3-chloro-5-cyanophenyl)methyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]methyl]pyrazolo[3,4-b]pyridin-1-yl]methyl dihydrogen phosphate
• PubChem CID: 56935741
• Molecular Formula: C22H16ClF3N5O5P
• Molecular Weight: 553.82 g/mol
• Exact Mass: 553.05
• IUPAC Name: [3-[[3-[(3-chloro-5-cyanophenyl)methyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]methyl]pyrazolo[3,4-b]pyridin-1-yl]methyl dihydrogen phosphate
• SMILES: N#Cc1cc(Cl)cc(Cc2c(C(F)(F)F)ccn(Cc3nn(COP(=O)(O)O)c4ncccc34)c2=O)c1
• InChI: InChI=1S/C22H16ClF3N5O5P/c23-15-7-13(6-14(8-15)10-27)9-17-18(22(24,25)26)3-5-30(21(17)32)11-19-16-2-1-4-28-20(16)31(29-19)12-36-37(33,34)35/h1-8H,9,11-12H2,(H2,33,34,35)
• InChIKey: ZVRCJLFAQUPBMR-UHFFFAOYSA-N
• XLogP: 3.84
• TPSA: 143.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.82
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[[3-[(3-chloro-5-cyanophenyl)methyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]methyl]pyrazolo[3,4-b]pyridin-1-yl]methyl dihydrogen phosphate?

The IUPAC name of [3-[[3-[(3-chloro-5-cyanophenyl)methyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]methyl]pyrazolo[3,4-b]pyridin-1-yl]methyl dihydrogen phosphate (CID 56935741) is [3-[[3-[(3-chloro-5-cyanophenyl)methyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]methyl]pyrazolo[3,4-b]pyridin-1-yl]methyl dihydrogen phosphate.

What is the SMILES notation for [3-[[3-[(3-chloro-5-cyanophenyl)methyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]methyl]pyrazolo[3,4-b]pyridin-1-yl]methyl dihydrogen phosphate?

The canonical SMILES for [3-[[3-[(3-chloro-5-cyanophenyl)methyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]methyl]pyrazolo[3,4-b]pyridin-1-yl]methyl dihydrogen phosphate is N#Cc1cc(Cl)cc(Cc2c(C(F)(F)F)ccn(Cc3nn(COP(=O)(O)O)c4ncccc34)c2=O)c1.

What is the InChIKey of [3-[[3-[(3-chloro-5-cyanophenyl)methyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]methyl]pyrazolo[3,4-b]pyridin-1-yl]methyl dihydrogen phosphate?

The InChIKey is ZVRCJLFAQUPBMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClF3N5O5P/c23-15-7-13(6-14(8-15)10-27)9-17-18(22(24,25)26)3-5-30(21(17)32)11-19-16-2-1-4-28-20(16)31(29-19)12-36-37(33,34)35/h1-8H,9,11-12H2,(H2,33,34,35).

What are the key properties of [3-[[3-[(3-chloro-5-cyanophenyl)methyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]methyl]pyrazolo[3,4-b]pyridin-1-yl]methyl dihydrogen phosphate?

[3-[[3-[(3-chloro-5-cyanophenyl)methyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]methyl]pyrazolo[3,4-b]pyridin-1-yl]methyl dihydrogen phosphate has a molecular weight of 553.82 g/mol, XLogP of 3.84, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[3-[(3-chloro-5-cyanophenyl)methyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]methyl]pyrazolo[3,4-b]pyridin-1-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 56935741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).