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

C25H24F2N6O — CID 92895243

IUPAC(3R)-N-[(2,4-difluorophenyl)methyl]-1-[2-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]piperidine-3-carboxamide
SMILESCc1ccc(-n2cc3c(N4CCC[C@@H](C(=O)NCc5ccc(F)cc5F)C4)ncnc3n2)cc1
InChIInChI=1S/C25H24F2N6O/c1-16-4-8-20(9-5-16)33-14-21-23(31-33)29-15-30-24(21)32-10-2-3-18(13-32)25(34)28-12-17-6-7-19(26)11-22(17)27/h4-9,11,14-15,18H,2-3,10,12-13H2,1H3,(H,28,34)/t18-/m1/s1
InChIKeyJYCUTZNIOGCBCR-GOSISDBHSA-N
MW462.50 g/mol
LogP3.93
Rot. Bonds5

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

(3R)-N-[(2,4-difluorophenyl)methyl]-1-[2-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]piperidine-3-carboxamide (PubChem CID 92895243) has the molecular formula C25H24F2N6O and a molecular weight of 462.50 g/mol. Its IUPAC name is (3R)-N-[(2,4-difluorophenyl)methyl]-1-[2-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[(2,4-difluorophenyl)methyl]-1-[2-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]piperidine-3-carboxamide
PubChem CID92895243
Molecular FormulaC25H24F2N6O
Molecular Weight462.50 g/mol
Exact Mass462.20
IUPAC Name(3R)-N-[(2,4-difluorophenyl)methyl]-1-[2-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]piperidine-3-carboxamide
SMILESCc1ccc(-n2cc3c(N4CCC[C@@H](C(=O)NCc5ccc(F)cc5F)C4)ncnc3n2)cc1
InChIInChI=1S/C25H24F2N6O/c1-16-4-8-20(9-5-16)33-14-21-23(31-33)29-15-30-24(21)32-10-2-3-18(13-32)25(34)28-12-17-6-7-19(26)11-22(17)27/h4-9,11,14-15,18H,2-3,10,12-13H2,1H3,(H,28,34)/t18-/m1/s1
InChIKeyJYCUTZNIOGCBCR-GOSISDBHSA-N
XLogP3.93
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.50
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3R)-N-[(3,5-difluorophenyl)methyl]-1-[2-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]piperidine-3-carboxamide
CID 92895245
(3S)-N-[(2-chloro-4-fluorophenyl)methyl]-1-[2-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]piperidine-3-carboxamide
CID 92895218
(3R)-N-[(4-methylphenyl)methyl]-1-[2-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]piperidine-3-carboxamide
CID 165406830
(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
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-ethoxyphenyl)methyl]-1-[2-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]piperidine-3-carboxamide
CID 92895291
(3S)-N-(1-benzothiophen-3-ylmethyl)-1-[2-(3-fluoro-4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]piperidine-3-carboxamide
CID 165406685
(3R)-N-[(4-methylsulfanylphenyl)methyl]-1-[2-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidin-4-yl]piperidine-3-carboxamide
CID 165406729
(3S)-1-[2-[3-fluoro-4-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidin-4-yl]-N-[(4-methylsulfanylphenyl)methyl]piperidine-3-carboxamide
CID 165406882
(3S)-N-[(1R)-1-(4-ethylphenyl)ethyl]-1-[2-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]piperidine-3-carboxamide
CID 92895281
(3R)-N-[(1S)-1-(4-ethylphenyl)ethyl]-1-[2-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]piperidine-3-carboxamide
CID 92895280

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(2,4-difluorophenyl)methyl]-1-[2-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]piperidine-3-carboxamide?
The IUPAC name of (3R)-N-[(2,4-difluorophenyl)methyl]-1-[2-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]piperidine-3-carboxamide (CID 92895243) is (3R)-N-[(2,4-difluorophenyl)methyl]-1-[2-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]piperidine-3-carboxamide.
What is the SMILES notation for (3R)-N-[(2,4-difluorophenyl)methyl]-1-[2-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]piperidine-3-carboxamide?
The canonical SMILES for (3R)-N-[(2,4-difluorophenyl)methyl]-1-[2-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]piperidine-3-carboxamide is Cc1ccc(-n2cc3c(N4CCC[C@@H](C(=O)NCc5ccc(F)cc5F)C4)ncnc3n2)cc1.
What is the InChIKey of (3R)-N-[(2,4-difluorophenyl)methyl]-1-[2-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]piperidine-3-carboxamide?
The InChIKey is JYCUTZNIOGCBCR-GOSISDBHSA-N. The full InChI is InChI=1S/C25H24F2N6O/c1-16-4-8-20(9-5-16)33-14-21-23(31-33)29-15-30-24(21)32-10-2-3-18(13-32)25(34)28-12-17-6-7-19(26)11-22(17)27/h4-9,11,14-15,18H,2-3,10,12-13H2,1H3,(H,28,34)/t18-/m1/s1.
What are the key properties of (3R)-N-[(2,4-difluorophenyl)methyl]-1-[2-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]piperidine-3-carboxamide?
(3R)-N-[(2,4-difluorophenyl)methyl]-1-[2-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]piperidine-3-carboxamide has a molecular weight of 462.50 g/mol, XLogP of 3.93, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[(2,4-difluorophenyl)methyl]-1-[2-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]piperidine-3-carboxamide is sourced from PubChem (CID 92895243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).