2-formyl-N-[2-[4-[4-(trifluoromethoxy)anilino]pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide

C22H17F3N6O3 — CID 89178046

IUPAC2-formyl-N-[2-[4-[4-(trifluoromethoxy)anilino]pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide
SMILESO=Cc1ccccc1C(=O)NCCn1ncc2c(Nc3ccc(OC(F)(F)F)cc3)ncnc21
InChIInChI=1S/C22H17F3N6O3/c23-22(24,25)34-16-7-5-15(6-8-16)30-19-18-11-29-31(20(18)28-13-27-19)10-9-26-21(33)17-4-2-1-3-14(17)12-32/h1-8,11-13H,9-10H2,(H,26,33)(H,27,28,30)
InChIKeyDIGOTSZEPVNNOL-UHFFFAOYSA-N
MW470.41 g/mol
LogP3.71
Rot. Bonds8

About 2-formyl-N-[2-[4-[4-(trifluoromethoxy)anilino]pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide

2-formyl-N-[2-[4-[4-(trifluoromethoxy)anilino]pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide (PubChem CID 89178046) has the molecular formula C22H17F3N6O3 and a molecular weight of 470.41 g/mol. Its IUPAC name is 2-formyl-N-[2-[4-[4-(trifluoromethoxy)anilino]pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide.

Molecular Properties

Compound Name2-formyl-N-[2-[4-[4-(trifluoromethoxy)anilino]pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide
PubChem CID89178046
Molecular FormulaC22H17F3N6O3
Molecular Weight470.41 g/mol
Exact Mass470.13
IUPAC Name2-formyl-N-[2-[4-[4-(trifluoromethoxy)anilino]pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide
SMILESO=Cc1ccccc1C(=O)NCCn1ncc2c(Nc3ccc(OC(F)(F)F)cc3)ncnc21
InChIInChI=1S/C22H17F3N6O3/c23-22(24,25)34-16-7-5-15(6-8-16)30-19-18-11-29-31(20(18)28-13-27-19)10-9-26-21(33)17-4-2-1-3-14(17)12-32/h1-8,11-13H,9-10H2,(H,26,33)(H,27,28,30)
InChIKeyDIGOTSZEPVNNOL-UHFFFAOYSA-N
XLogP3.71
TPSA111.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.41
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-formyl-N-[2-[4-[4-(trifluoromethoxy)anilino]pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide?
The IUPAC name of 2-formyl-N-[2-[4-[4-(trifluoromethoxy)anilino]pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide (CID 89178046) is 2-formyl-N-[2-[4-[4-(trifluoromethoxy)anilino]pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide.
What is the SMILES notation for 2-formyl-N-[2-[4-[4-(trifluoromethoxy)anilino]pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide?
The canonical SMILES for 2-formyl-N-[2-[4-[4-(trifluoromethoxy)anilino]pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide is O=Cc1ccccc1C(=O)NCCn1ncc2c(Nc3ccc(OC(F)(F)F)cc3)ncnc21.
What is the InChIKey of 2-formyl-N-[2-[4-[4-(trifluoromethoxy)anilino]pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide?
The InChIKey is DIGOTSZEPVNNOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3N6O3/c23-22(24,25)34-16-7-5-15(6-8-16)30-19-18-11-29-31(20(18)28-13-27-19)10-9-26-21(33)17-4-2-1-3-14(17)12-32/h1-8,11-13H,9-10H2,(H,26,33)(H,27,28,30).
What are the key properties of 2-formyl-N-[2-[4-[4-(trifluoromethoxy)anilino]pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide?
2-formyl-N-[2-[4-[4-(trifluoromethoxy)anilino]pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide has a molecular weight of 470.41 g/mol, XLogP of 3.71, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-formyl-N-[2-[4-[4-(trifluoromethoxy)anilino]pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide is sourced from PubChem (CID 89178046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).