N-[[4-[4-amino-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-3-(trifluoromethoxy)benzamide

C25H24F3N7O2 — CID 118579198

IUPACN-[[4-[4-amino-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-3-(trifluoromethoxy)benzamide
SMILESNc1ncnc2c1c(-c1ccc(CNC(=O)c3cccc(OC(F)(F)F)c3)cc1)nn2[C@@H]1CCCNC1
InChIInChI=1S/C25H24F3N7O2/c26-25(27,28)37-19-5-1-3-17(11-19)24(36)31-12-15-6-8-16(9-7-15)21-20-22(29)32-14-33-23(20)35(34-21)18-4-2-10-30-13-18/h1,3,5-9,11,14,18,30H,2,4,10,12-13H2,(H,31,36)(H2,29,32,33)/t18-/m1/s1
InChIKeyYPTQPSJGJLLBLB-GOSISDBHSA-N
MW511.51 g/mol
LogP3.83
Rot. Bonds6

About N-[[4-[4-amino-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-3-(trifluoromethoxy)benzamide

N-[[4-[4-amino-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-3-(trifluoromethoxy)benzamide (PubChem CID 118579198) has the molecular formula C25H24F3N7O2 and a molecular weight of 511.51 g/mol. Its IUPAC name is N-[[4-[4-amino-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-3-(trifluoromethoxy)benzamide.

Molecular Properties

Compound NameN-[[4-[4-amino-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-3-(trifluoromethoxy)benzamide
PubChem CID118579198
Molecular FormulaC25H24F3N7O2
Molecular Weight511.51 g/mol
Exact Mass511.19
IUPAC NameN-[[4-[4-amino-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-3-(trifluoromethoxy)benzamide
SMILESNc1ncnc2c1c(-c1ccc(CNC(=O)c3cccc(OC(F)(F)F)c3)cc1)nn2[C@@H]1CCCNC1
InChIInChI=1S/C25H24F3N7O2/c26-25(27,28)37-19-5-1-3-17(11-19)24(36)31-12-15-6-8-16(9-7-15)21-20-22(29)32-14-33-23(20)35(34-21)18-4-2-10-30-13-18/h1,3,5-9,11,14,18,30H,2,4,10,12-13H2,(H,31,36)(H2,29,32,33)/t18-/m1/s1
InChIKeyYPTQPSJGJLLBLB-GOSISDBHSA-N
XLogP3.83
TPSA119.98 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.51
LogP ≤ 53.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[4-amino-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-3-(trifluoromethoxy)benzamide?
The IUPAC name of N-[[4-[4-amino-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-3-(trifluoromethoxy)benzamide (CID 118579198) is N-[[4-[4-amino-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-3-(trifluoromethoxy)benzamide.
What is the SMILES notation for N-[[4-[4-amino-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-3-(trifluoromethoxy)benzamide?
The canonical SMILES for N-[[4-[4-amino-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-3-(trifluoromethoxy)benzamide is Nc1ncnc2c1c(-c1ccc(CNC(=O)c3cccc(OC(F)(F)F)c3)cc1)nn2[C@@H]1CCCNC1.
What is the InChIKey of N-[[4-[4-amino-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-3-(trifluoromethoxy)benzamide?
The InChIKey is YPTQPSJGJLLBLB-GOSISDBHSA-N. The full InChI is InChI=1S/C25H24F3N7O2/c26-25(27,28)37-19-5-1-3-17(11-19)24(36)31-12-15-6-8-16(9-7-15)21-20-22(29)32-14-33-23(20)35(34-21)18-4-2-10-30-13-18/h1,3,5-9,11,14,18,30H,2,4,10,12-13H2,(H,31,36)(H2,29,32,33)/t18-/m1/s1.
What are the key properties of N-[[4-[4-amino-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-3-(trifluoromethoxy)benzamide?
N-[[4-[4-amino-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-3-(trifluoromethoxy)benzamide has a molecular weight of 511.51 g/mol, XLogP of 3.83, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[4-amino-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-3-(trifluoromethoxy)benzamide is sourced from PubChem (CID 118579198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).