(3R)-N-[(3,5-difluorophenyl)methyl]-1-[2-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]piperidine-3-carboxamide

C25H24F2N6O — CID 92895245

IUPAC(3R)-N-[(3,5-difluorophenyl)methyl]-1-[2-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]piperidine-3-carboxamide
SMILESCc1ccc(-n2cc3c(N4CCC[C@@H](C(=O)NCc5cc(F)cc(F)c5)C4)ncnc3n2)cc1
InChIInChI=1S/C25H24F2N6O/c1-16-4-6-21(7-5-16)33-14-22-23(31-33)29-15-30-24(22)32-8-2-3-18(13-32)25(34)28-12-17-9-19(26)11-20(27)10-17/h4-7,9-11,14-15,18H,2-3,8,12-13H2,1H3,(H,28,34)/t18-/m1/s1
InChIKeyWGJORJZSAVLGSU-GOSISDBHSA-N
MW462.50 g/mol
LogP3.93
Rot. Bonds5

About (3R)-N-[(3,5-difluorophenyl)methyl]-1-[2-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]piperidine-3-carboxamide

(3R)-N-[(3,5-difluorophenyl)methyl]-1-[2-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]piperidine-3-carboxamide (PubChem CID 92895245) has the molecular formula C25H24F2N6O and a molecular weight of 462.50 g/mol. Its IUPAC name is (3R)-N-[(3,5-difluorophenyl)methyl]-1-[2-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[(3,5-difluorophenyl)methyl]-1-[2-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]piperidine-3-carboxamide
PubChem CID92895245
Molecular FormulaC25H24F2N6O
Molecular Weight462.50 g/mol
Exact Mass462.20
IUPAC Name(3R)-N-[(3,5-difluorophenyl)methyl]-1-[2-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]piperidine-3-carboxamide
SMILESCc1ccc(-n2cc3c(N4CCC[C@@H](C(=O)NCc5cc(F)cc(F)c5)C4)ncnc3n2)cc1
InChIInChI=1S/C25H24F2N6O/c1-16-4-6-21(7-5-16)33-14-22-23(31-33)29-15-30-24(22)32-8-2-3-18(13-32)25(34)28-12-17-9-19(26)11-20(27)10-17/h4-7,9-11,14-15,18H,2-3,8,12-13H2,1H3,(H,28,34)/t18-/m1/s1
InChIKeyWGJORJZSAVLGSU-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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Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(3,5-difluorophenyl)methyl]-1-[2-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]piperidine-3-carboxamide?
The IUPAC name of (3R)-N-[(3,5-difluorophenyl)methyl]-1-[2-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]piperidine-3-carboxamide (CID 92895245) is (3R)-N-[(3,5-difluorophenyl)methyl]-1-[2-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]piperidine-3-carboxamide.
What is the SMILES notation for (3R)-N-[(3,5-difluorophenyl)methyl]-1-[2-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]piperidine-3-carboxamide?
The canonical SMILES for (3R)-N-[(3,5-difluorophenyl)methyl]-1-[2-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]piperidine-3-carboxamide is Cc1ccc(-n2cc3c(N4CCC[C@@H](C(=O)NCc5cc(F)cc(F)c5)C4)ncnc3n2)cc1.
What is the InChIKey of (3R)-N-[(3,5-difluorophenyl)methyl]-1-[2-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]piperidine-3-carboxamide?
The InChIKey is WGJORJZSAVLGSU-GOSISDBHSA-N. The full InChI is InChI=1S/C25H24F2N6O/c1-16-4-6-21(7-5-16)33-14-22-23(31-33)29-15-30-24(22)32-8-2-3-18(13-32)25(34)28-12-17-9-19(26)11-20(27)10-17/h4-7,9-11,14-15,18H,2-3,8,12-13H2,1H3,(H,28,34)/t18-/m1/s1.
What are the key properties of (3R)-N-[(3,5-difluorophenyl)methyl]-1-[2-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]piperidine-3-carboxamide?
(3R)-N-[(3,5-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-[(3,5-difluorophenyl)methyl]-1-[2-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]piperidine-3-carboxamide is sourced from PubChem (CID 92895245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).