N-[6-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]-4-(trifluoromethyl)benzamide

C23H18F3N5O — CID 118139118

IUPACN-[6-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]-4-(trifluoromethyl)benzamide
SMILESO=C(NC1CCCc2cc(-c3ncnc4[nH]ncc34)ccc21)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C23H18F3N5O/c24-23(25,26)16-7-4-13(5-8-16)22(32)30-19-3-1-2-14-10-15(6-9-17(14)19)20-18-11-29-31-21(18)28-12-27-20/h4-12,19H,1-3H2,(H,30,32)(H,27,28,29,31)
InChIKeyPORRTJDEHIANAA-UHFFFAOYSA-N
MW437.43 g/mol
LogP4.85
Rot. Bonds3

About N-[6-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]-4-(trifluoromethyl)benzamide

N-[6-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]-4-(trifluoromethyl)benzamide (PubChem CID 118139118) has the molecular formula C23H18F3N5O and a molecular weight of 437.43 g/mol. Its IUPAC name is N-[6-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[6-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]-4-(trifluoromethyl)benzamide
PubChem CID118139118
Molecular FormulaC23H18F3N5O
Molecular Weight437.43 g/mol
Exact Mass437.15
IUPAC NameN-[6-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]-4-(trifluoromethyl)benzamide
SMILESO=C(NC1CCCc2cc(-c3ncnc4[nH]ncc34)ccc21)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C23H18F3N5O/c24-23(25,26)16-7-4-13(5-8-16)22(32)30-19-3-1-2-14-10-15(6-9-17(14)19)20-18-11-29-31-21(18)28-12-27-20/h4-12,19H,1-3H2,(H,30,32)(H,27,28,29,31)
InChIKeyPORRTJDEHIANAA-UHFFFAOYSA-N
XLogP4.85
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.43
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1S)-6-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 118138979
6-cyclopropyl-8-fluoro-2-[6-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]isoquinolin-1-one
CID 118139017
N-[(1R)-2,3-dihydro-1H-inden-1-yl]-4-[3-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]benzamide
CID 92773243
N-[6-[[ethyl(methyl)amino]methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-4-(4-fluorophenyl)benzamide
CID 91398337
4-(aminomethyl)-N-(6-amino-1,2,3,4-tetrahydronaphthalen-1-yl)benzamide
CID 122081059
4-tert-butyl-N-[5-methyl-6-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide
CID 122662712
1-tert-butyl-N-[(5S)-2-[2-[(5-methyl-1H-pyrazol-4-yl)amino]-4-pyridinyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]triazole-4-carboxamide
CID 137358204
N-(2-oxocyclohexyl)-4-(trifluoromethyl)benzamide
CID 67060770
4-(2-pyrrolidin-1-ylpyrimidin-5-yl)-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide
CID 95086250
N-[6-[(E)-4-hydroxy-3-oxobut-1-enyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-3,5-bis(trifluoromethyl)benzamide
CID 165012858
4-(methanesulfonamido)-N-[(1S)-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]benzamide
CID 167189010
6-amino-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyridine-3-carboxamide
CID 62072949

Frequently Asked Questions

What is the IUPAC name of N-[6-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]-4-(trifluoromethyl)benzamide?
The IUPAC name of N-[6-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]-4-(trifluoromethyl)benzamide (CID 118139118) is N-[6-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[6-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-[6-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]-4-(trifluoromethyl)benzamide is O=C(NC1CCCc2cc(-c3ncnc4[nH]ncc34)ccc21)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-[6-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]-4-(trifluoromethyl)benzamide?
The InChIKey is PORRTJDEHIANAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F3N5O/c24-23(25,26)16-7-4-13(5-8-16)22(32)30-19-3-1-2-14-10-15(6-9-17(14)19)20-18-11-29-31-21(18)28-12-27-20/h4-12,19H,1-3H2,(H,30,32)(H,27,28,29,31).
What are the key properties of N-[6-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]-4-(trifluoromethyl)benzamide?
N-[6-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]-4-(trifluoromethyl)benzamide has a molecular weight of 437.43 g/mol, XLogP of 4.85, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 118139118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).