1-[2-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide

C26H25F3N6O — CID 50819631

IUPAC1-[2-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide
SMILESCc1ccc(-n2cc3c(N4CCC(C(=O)NCc5ccccc5C(F)(F)F)CC4)ncnc3n2)cc1
InChIInChI=1S/C26H25F3N6O/c1-17-6-8-20(9-7-17)35-15-21-23(33-35)31-16-32-24(21)34-12-10-18(11-13-34)25(36)30-14-19-4-2-3-5-22(19)26(27,28)29/h2-9,15-16,18H,10-14H2,1H3,(H,30,36)
InChIKeyXVPUTEDVADYHPV-UHFFFAOYSA-N
MW494.52 g/mol
LogP4.68
Rot. Bonds5

About 1-[2-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide

1-[2-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide (PubChem CID 50819631) has the molecular formula C26H25F3N6O and a molecular weight of 494.52 g/mol. Its IUPAC name is 1-[2-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[2-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide
PubChem CID50819631
Molecular FormulaC26H25F3N6O
Molecular Weight494.52 g/mol
Exact Mass494.20
IUPAC Name1-[2-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide
SMILESCc1ccc(-n2cc3c(N4CCC(C(=O)NCc5ccccc5C(F)(F)F)CC4)ncnc3n2)cc1
InChIInChI=1S/C26H25F3N6O/c1-17-6-8-20(9-7-17)35-15-21-23(33-35)31-16-32-24(21)34-12-10-18(11-13-34)25(36)30-14-19-4-2-3-5-22(19)26(27,28)29/h2-9,15-16,18H,10-14H2,1H3,(H,30,36)
InChIKeyXVPUTEDVADYHPV-UHFFFAOYSA-N
XLogP4.68
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.52
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3R)-N-[(4-methylphenyl)methyl]-1-[2-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]piperidine-3-carboxamide
CID 165406830
(3R)-N-[(2,4-difluorophenyl)methyl]-1-[2-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]piperidine-3-carboxamide
CID 92895243
(3R)-N-[(3,5-difluorophenyl)methyl]-1-[2-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]piperidine-3-carboxamide
CID 92895245
(3S)-1-[2-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-N-[(4-methylsulfanylphenyl)methyl]piperidine-3-carboxamide
CID 92895288
(3R)-N-[(3,4-dimethylphenyl)methyl]-1-[2-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]piperidine-3-carboxamide
CID 92895263
(3R)-N-[(4-ethoxyphenyl)methyl]-1-[2-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]piperidine-3-carboxamide
CID 92895291
N-(1,3-benzodioxol-5-ylmethyl)-1-[2-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]piperidine-3-carboxamide
CID 50819407
(3R)-N-[(4-methylsulfanylphenyl)methyl]-1-[2-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidin-4-yl]piperidine-3-carboxamide
CID 165406729
N-[1-(4-methoxyphenyl)ethyl]-1-[2-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]piperidine-4-carboxamide
CID 50819290
(3S)-1-[2-[3-fluoro-4-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidin-4-yl]-N-[(4-methylsulfanylphenyl)methyl]piperidine-3-carboxamide
CID 165406882
1-(4-morpholin-4-ylpyrimidin-5-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide
CID 53165799
N-[(4-methylphenyl)methyl]-4-[2-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]piperazine-2-carboxamide
CID 165406527

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide?
The IUPAC name of 1-[2-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide (CID 50819631) is 1-[2-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[2-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[2-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide is Cc1ccc(-n2cc3c(N4CCC(C(=O)NCc5ccccc5C(F)(F)F)CC4)ncnc3n2)cc1.
What is the InChIKey of 1-[2-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide?
The InChIKey is XVPUTEDVADYHPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3N6O/c1-17-6-8-20(9-7-17)35-15-21-23(33-35)31-16-32-24(21)34-12-10-18(11-13-34)25(36)30-14-19-4-2-3-5-22(19)26(27,28)29/h2-9,15-16,18H,10-14H2,1H3,(H,30,36).
What are the key properties of 1-[2-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide?
1-[2-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide has a molecular weight of 494.52 g/mol, XLogP of 4.68, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide is sourced from PubChem (CID 50819631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).