N-[4-[(4-oxo-5H-pyrazolo[3,4-d]pyrimidin-2-yl)methyl]phenyl]-4-(trifluoromethyl)benzamide

C20H14F3N5O2 — CID 135869418

IUPACN-[4-[(4-oxo-5H-pyrazolo[3,4-d]pyrimidin-2-yl)methyl]phenyl]-4-(trifluoromethyl)benzamide
SMILESO=C(Nc1ccc(Cn2cc3c(=O)[nH]cnc3n2)cc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H14F3N5O2/c21-20(22,23)14-5-3-13(4-6-14)18(29)26-15-7-1-12(2-8-15)9-28-10-16-17(27-28)24-11-25-19(16)30/h1-8,10-11H,9H2,(H,26,29)(H,24,25,27,30)
InChIKeyVYCNMJJZJVUSKR-UHFFFAOYSA-N
MW413.36 g/mol
LogP3.44
Rot. Bonds4

About N-[4-[(4-oxo-5H-pyrazolo[3,4-d]pyrimidin-2-yl)methyl]phenyl]-4-(trifluoromethyl)benzamide

N-[4-[(4-oxo-5H-pyrazolo[3,4-d]pyrimidin-2-yl)methyl]phenyl]-4-(trifluoromethyl)benzamide (PubChem CID 135869418) has the molecular formula C20H14F3N5O2 and a molecular weight of 413.36 g/mol. Its IUPAC name is N-[4-[(4-oxo-5H-pyrazolo[3,4-d]pyrimidin-2-yl)methyl]phenyl]-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[4-[(4-oxo-5H-pyrazolo[3,4-d]pyrimidin-2-yl)methyl]phenyl]-4-(trifluoromethyl)benzamide
PubChem CID135869418
Molecular FormulaC20H14F3N5O2
Molecular Weight413.36 g/mol
Exact Mass413.11
IUPAC NameN-[4-[(4-oxo-5H-pyrazolo[3,4-d]pyrimidin-2-yl)methyl]phenyl]-4-(trifluoromethyl)benzamide
SMILESO=C(Nc1ccc(Cn2cc3c(=O)[nH]cnc3n2)cc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H14F3N5O2/c21-20(22,23)14-5-3-13(4-6-14)18(29)26-15-7-1-12(2-8-15)9-28-10-16-17(27-28)24-11-25-19(16)30/h1-8,10-11H,9H2,(H,26,29)(H,24,25,27,30)
InChIKeyVYCNMJJZJVUSKR-UHFFFAOYSA-N
XLogP3.44
TPSA92.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.36
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-cyclopropyl-3-((1-(2,4-difluorophenyl)-7-methyl-6-oxo-6,7-dihydro-1H-pyrazolo(3,4-b)pyridin-4-yl)amino)-4-methylbenzamide
CID 42647297
3-[4-({4-oxo-2H,4H,5H-pyrazolo[3,4-d]pyrimidin-2-yl}methyl)phenyl]-1-[4-(trifluoromethyl)phenyl]urea
CID 135869421
4-fluoro-N-[4-({4-oxo-2H,4H,5H-pyrazolo[3,4-d]pyrimidin-2-yl}methyl)phenyl]benzamide
CID 135869427
SR-318
CID 139030333
N-cyclopropyl-3-(1-(2,5-difluorophenyl)-7-methyl-6-oxo-6,7-dihydro-1H-pyrazolo[3,4-b]pyridin-4-ylamino)-4-methylbenzamide
CID 25271186
N-[1-[(3,4-difluorophenyl)methyl]pyrazol-3-yl]-2-[4-(dimethylamino)phenyl]acetamide
CID 118560409
7-[2-(Prop-2-enoylamino)phenyl]-2-[4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 136983736
5-amino-N-((4-(((2S)-1-amino-4-cyclohexyl-1-oxobutan-2-yl)carbamoyl)phenyl)methyl)-1-phenylpyrazole-4-carboxamide
CID 121232441
N-[4-({4-oxo-2H,4H,5H-pyrazolo[3,4-d]pyrimidin-2-yl}methyl)phenyl]benzamide
CID 135869416
3-[4-({4-oxo-2H,4H,5H-pyrazolo[3,4-d]pyrimidin-2-yl}methyl)phenyl]-1-phenylurea
CID 135869419
1-(4-fluorophenyl)-3-[4-({4-oxo-2H,4H,5H-pyrazolo[3,4-d]pyrimidin-2-yl}methyl)phenyl]urea
CID 135869420
1-(4-benzylphenyl)-3-[4-({4-oxo-2H,4H,5H-pyrazolo[3,4-d]pyrimidin-2-yl}methyl)phenyl]urea
CID 135869422

Frequently Asked Questions

What is the IUPAC name of N-[4-[(4-oxo-5H-pyrazolo[3,4-d]pyrimidin-2-yl)methyl]phenyl]-4-(trifluoromethyl)benzamide?
The IUPAC name of N-[4-[(4-oxo-5H-pyrazolo[3,4-d]pyrimidin-2-yl)methyl]phenyl]-4-(trifluoromethyl)benzamide (CID 135869418) is N-[4-[(4-oxo-5H-pyrazolo[3,4-d]pyrimidin-2-yl)methyl]phenyl]-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[4-[(4-oxo-5H-pyrazolo[3,4-d]pyrimidin-2-yl)methyl]phenyl]-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-[4-[(4-oxo-5H-pyrazolo[3,4-d]pyrimidin-2-yl)methyl]phenyl]-4-(trifluoromethyl)benzamide is O=C(Nc1ccc(Cn2cc3c(=O)[nH]cnc3n2)cc1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-[4-[(4-oxo-5H-pyrazolo[3,4-d]pyrimidin-2-yl)methyl]phenyl]-4-(trifluoromethyl)benzamide?
The InChIKey is VYCNMJJZJVUSKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F3N5O2/c21-20(22,23)14-5-3-13(4-6-14)18(29)26-15-7-1-12(2-8-15)9-28-10-16-17(27-28)24-11-25-19(16)30/h1-8,10-11H,9H2,(H,26,29)(H,24,25,27,30).
What are the key properties of N-[4-[(4-oxo-5H-pyrazolo[3,4-d]pyrimidin-2-yl)methyl]phenyl]-4-(trifluoromethyl)benzamide?
N-[4-[(4-oxo-5H-pyrazolo[3,4-d]pyrimidin-2-yl)methyl]phenyl]-4-(trifluoromethyl)benzamide has a molecular weight of 413.36 g/mol, XLogP of 3.44, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(4-oxo-5H-pyrazolo[3,4-d]pyrimidin-2-yl)methyl]phenyl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 135869418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).