3,4-difluoro-N-[2-[5-[(3-methylphenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]benzamide

C22H19F2N5O2 — CID 42391988

IUPAC3,4-difluoro-N-[2-[5-[(3-methylphenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]benzamide
SMILESCc1cccc(Cn2cnc3c(cnn3CCNC(=O)c3ccc(F)c(F)c3)c2=O)c1
InChIInChI=1S/C22H19F2N5O2/c1-14-3-2-4-15(9-14)12-28-13-26-20-17(22(28)31)11-27-29(20)8-7-25-21(30)16-5-6-18(23)19(24)10-16/h2-6,9-11,13H,7-8,12H2,1H3,(H,25,30)
InChIKeyHPVJLPCDAAYBDG-UHFFFAOYSA-N
MW423.42 g/mol
LogP2.66
Rot. Bonds6

About 3,4-difluoro-N-[2-[5-[(3-methylphenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]benzamide

3,4-difluoro-N-[2-[5-[(3-methylphenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]benzamide (PubChem CID 42391988) has the molecular formula C22H19F2N5O2 and a molecular weight of 423.42 g/mol. Its IUPAC name is 3,4-difluoro-N-[2-[5-[(3-methylphenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]benzamide.

Molecular Properties

Compound Name3,4-difluoro-N-[2-[5-[(3-methylphenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]benzamide
PubChem CID42391988
Molecular FormulaC22H19F2N5O2
Molecular Weight423.42 g/mol
Exact Mass423.15
IUPAC Name3,4-difluoro-N-[2-[5-[(3-methylphenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]benzamide
SMILESCc1cccc(Cn2cnc3c(cnn3CCNC(=O)c3ccc(F)c(F)c3)c2=O)c1
InChIInChI=1S/C22H19F2N5O2/c1-14-3-2-4-15(9-14)12-28-13-26-20-17(22(28)31)11-27-29(20)8-7-25-21(30)16-5-6-18(23)19(24)10-16/h2-6,9-11,13H,7-8,12H2,1H3,(H,25,30)
InChIKeyHPVJLPCDAAYBDG-UHFFFAOYSA-N
XLogP2.66
TPSA81.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.42
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3,4-difluoro-N-[2-[5-[(3-methylphenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]benzamide?
The IUPAC name of 3,4-difluoro-N-[2-[5-[(3-methylphenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]benzamide (CID 42391988) is 3,4-difluoro-N-[2-[5-[(3-methylphenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]benzamide.
What is the SMILES notation for 3,4-difluoro-N-[2-[5-[(3-methylphenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]benzamide?
The canonical SMILES for 3,4-difluoro-N-[2-[5-[(3-methylphenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]benzamide is Cc1cccc(Cn2cnc3c(cnn3CCNC(=O)c3ccc(F)c(F)c3)c2=O)c1.
What is the InChIKey of 3,4-difluoro-N-[2-[5-[(3-methylphenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]benzamide?
The InChIKey is HPVJLPCDAAYBDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F2N5O2/c1-14-3-2-4-15(9-14)12-28-13-26-20-17(22(28)31)11-27-29(20)8-7-25-21(30)16-5-6-18(23)19(24)10-16/h2-6,9-11,13H,7-8,12H2,1H3,(H,25,30).
What are the key properties of 3,4-difluoro-N-[2-[5-[(3-methylphenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]benzamide?
3,4-difluoro-N-[2-[5-[(3-methylphenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]benzamide has a molecular weight of 423.42 g/mol, XLogP of 2.66, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-difluoro-N-[2-[5-[(3-methylphenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]benzamide is sourced from PubChem (CID 42391988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).