3,5-dichloro-4-hydroxy-N-[1-methyl-4-oxo-5-[[2-(trifluoromethoxy)phenyl]methyl]pyrazolo[5,4-d]pyrimidin-3-yl]benzamide

C21H14Cl2F3N5O4 — CID 163300990

IUPAC3,5-dichloro-4-hydroxy-N-[1-methyl-4-oxo-5-[[2-(trifluoromethoxy)phenyl]methyl]pyrazolo[5,4-d]pyrimidin-3-yl]benzamide
SMILESCn1nc(NC(=O)c2cc(Cl)c(O)c(Cl)c2)c2c(=O)n(Cc3ccccc3OC(F)(F)F)cnc21
InChIInChI=1S/C21H14Cl2F3N5O4/c1-30-18-15(17(29-30)28-19(33)11-6-12(22)16(32)13(23)7-11)20(34)31(9-27-18)8-10-4-2-3-5-14(10)35-21(24,25)26/h2-7,9,32H,8H2,1H3,(H,28,29,33)
InChIKeyPFSNAZMQRCGWCA-UHFFFAOYSA-N
MW528.27 g/mol
LogP4.34
Rot. Bonds5

About 3,5-dichloro-4-hydroxy-N-[1-methyl-4-oxo-5-[[2-(trifluoromethoxy)phenyl]methyl]pyrazolo[5,4-d]pyrimidin-3-yl]benzamide

3,5-dichloro-4-hydroxy-N-[1-methyl-4-oxo-5-[[2-(trifluoromethoxy)phenyl]methyl]pyrazolo[5,4-d]pyrimidin-3-yl]benzamide (PubChem CID 163300990) has the molecular formula C21H14Cl2F3N5O4 and a molecular weight of 528.27 g/mol. Its IUPAC name is 3,5-dichloro-4-hydroxy-N-[1-methyl-4-oxo-5-[[2-(trifluoromethoxy)phenyl]methyl]pyrazolo[5,4-d]pyrimidin-3-yl]benzamide.

Molecular Properties

Compound Name3,5-dichloro-4-hydroxy-N-[1-methyl-4-oxo-5-[[2-(trifluoromethoxy)phenyl]methyl]pyrazolo[5,4-d]pyrimidin-3-yl]benzamide
PubChem CID163300990
Molecular FormulaC21H14Cl2F3N5O4
Molecular Weight528.27 g/mol
Exact Mass527.04
IUPAC Name3,5-dichloro-4-hydroxy-N-[1-methyl-4-oxo-5-[[2-(trifluoromethoxy)phenyl]methyl]pyrazolo[5,4-d]pyrimidin-3-yl]benzamide
SMILESCn1nc(NC(=O)c2cc(Cl)c(O)c(Cl)c2)c2c(=O)n(Cc3ccccc3OC(F)(F)F)cnc21
InChIInChI=1S/C21H14Cl2F3N5O4/c1-30-18-15(17(29-30)28-19(33)11-6-12(22)16(32)13(23)7-11)20(34)31(9-27-18)8-10-4-2-3-5-14(10)35-21(24,25)26/h2-7,9,32H,8H2,1H3,(H,28,29,33)
InChIKeyPFSNAZMQRCGWCA-UHFFFAOYSA-N
XLogP4.34
TPSA111.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.27
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-4-hydroxy-N-[1-methyl-4-oxo-5-[[2-(trifluoromethoxy)phenyl]methyl]pyrazolo[5,4-d]pyrimidin-3-yl]benzamide?
The IUPAC name of 3,5-dichloro-4-hydroxy-N-[1-methyl-4-oxo-5-[[2-(trifluoromethoxy)phenyl]methyl]pyrazolo[5,4-d]pyrimidin-3-yl]benzamide (CID 163300990) is 3,5-dichloro-4-hydroxy-N-[1-methyl-4-oxo-5-[[2-(trifluoromethoxy)phenyl]methyl]pyrazolo[5,4-d]pyrimidin-3-yl]benzamide.
What is the SMILES notation for 3,5-dichloro-4-hydroxy-N-[1-methyl-4-oxo-5-[[2-(trifluoromethoxy)phenyl]methyl]pyrazolo[5,4-d]pyrimidin-3-yl]benzamide?
The canonical SMILES for 3,5-dichloro-4-hydroxy-N-[1-methyl-4-oxo-5-[[2-(trifluoromethoxy)phenyl]methyl]pyrazolo[5,4-d]pyrimidin-3-yl]benzamide is Cn1nc(NC(=O)c2cc(Cl)c(O)c(Cl)c2)c2c(=O)n(Cc3ccccc3OC(F)(F)F)cnc21.
What is the InChIKey of 3,5-dichloro-4-hydroxy-N-[1-methyl-4-oxo-5-[[2-(trifluoromethoxy)phenyl]methyl]pyrazolo[5,4-d]pyrimidin-3-yl]benzamide?
The InChIKey is PFSNAZMQRCGWCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14Cl2F3N5O4/c1-30-18-15(17(29-30)28-19(33)11-6-12(22)16(32)13(23)7-11)20(34)31(9-27-18)8-10-4-2-3-5-14(10)35-21(24,25)26/h2-7,9,32H,8H2,1H3,(H,28,29,33).
What are the key properties of 3,5-dichloro-4-hydroxy-N-[1-methyl-4-oxo-5-[[2-(trifluoromethoxy)phenyl]methyl]pyrazolo[5,4-d]pyrimidin-3-yl]benzamide?
3,5-dichloro-4-hydroxy-N-[1-methyl-4-oxo-5-[[2-(trifluoromethoxy)phenyl]methyl]pyrazolo[5,4-d]pyrimidin-3-yl]benzamide has a molecular weight of 528.27 g/mol, XLogP of 4.34, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-4-hydroxy-N-[1-methyl-4-oxo-5-[[2-(trifluoromethoxy)phenyl]methyl]pyrazolo[5,4-d]pyrimidin-3-yl]benzamide is sourced from PubChem (CID 163300990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).