(3R)-3-[4-amino-3-[4-[[[3-(trifluoromethoxy)benzoyl]amino]methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylic acid

C26H24F3N7O4 — CID 118579022

IUPAC(3R)-3-[4-amino-3-[4-[[[3-(trifluoromethoxy)benzoyl]amino]methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylic acid
SMILESNc1ncnc2c1c(-c1ccc(CNC(=O)c3cccc(OC(F)(F)F)c3)cc1)nn2[C@@H]1CCCN(C(=O)O)C1
InChIInChI=1S/C26H24F3N7O4/c27-26(28,29)40-19-5-1-3-17(11-19)24(37)31-12-15-6-8-16(9-7-15)21-20-22(30)32-14-33-23(20)36(34-21)18-4-2-10-35(13-18)25(38)39/h1,3,5-9,11,14,18H,2,4,10,12-13H2,(H,31,37)(H,38,39)(H2,30,32,33)/t18-/m1/s1
InChIKeyXKMKVZQCQUNCSJ-GOSISDBHSA-N
MW555.52 g/mol
LogP4.22
Rot. Bonds6

About (3R)-3-[4-amino-3-[4-[[[3-(trifluoromethoxy)benzoyl]amino]methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylic acid

(3R)-3-[4-amino-3-[4-[[[3-(trifluoromethoxy)benzoyl]amino]methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylic acid (PubChem CID 118579022) has the molecular formula C26H24F3N7O4 and a molecular weight of 555.52 g/mol. Its IUPAC name is (3R)-3-[4-amino-3-[4-[[[3-(trifluoromethoxy)benzoyl]amino]methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name(3R)-3-[4-amino-3-[4-[[[3-(trifluoromethoxy)benzoyl]amino]methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylic acid
PubChem CID118579022
Molecular FormulaC26H24F3N7O4
Molecular Weight555.52 g/mol
Exact Mass555.18
IUPAC Name(3R)-3-[4-amino-3-[4-[[[3-(trifluoromethoxy)benzoyl]amino]methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylic acid
SMILESNc1ncnc2c1c(-c1ccc(CNC(=O)c3cccc(OC(F)(F)F)c3)cc1)nn2[C@@H]1CCCN(C(=O)O)C1
InChIInChI=1S/C26H24F3N7O4/c27-26(28,29)40-19-5-1-3-17(11-19)24(37)31-12-15-6-8-16(9-7-15)21-20-22(30)32-14-33-23(20)36(34-21)18-4-2-10-35(13-18)25(38)39/h1,3,5-9,11,14,18H,2,4,10,12-13H2,(H,31,37)(H,38,39)(H2,30,32,33)/t18-/m1/s1
InChIKeyXKMKVZQCQUNCSJ-GOSISDBHSA-N
XLogP4.22
TPSA148.49 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.52
LogP ≤ 54.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[4-amino-3-[4-[[[3-(trifluoromethoxy)benzoyl]amino]methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylic acid?
The IUPAC name of (3R)-3-[4-amino-3-[4-[[[3-(trifluoromethoxy)benzoyl]amino]methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylic acid (CID 118579022) is (3R)-3-[4-amino-3-[4-[[[3-(trifluoromethoxy)benzoyl]amino]methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylic acid.
What is the SMILES notation for (3R)-3-[4-amino-3-[4-[[[3-(trifluoromethoxy)benzoyl]amino]methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylic acid?
The canonical SMILES for (3R)-3-[4-amino-3-[4-[[[3-(trifluoromethoxy)benzoyl]amino]methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylic acid is Nc1ncnc2c1c(-c1ccc(CNC(=O)c3cccc(OC(F)(F)F)c3)cc1)nn2[C@@H]1CCCN(C(=O)O)C1.
What is the InChIKey of (3R)-3-[4-amino-3-[4-[[[3-(trifluoromethoxy)benzoyl]amino]methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylic acid?
The InChIKey is XKMKVZQCQUNCSJ-GOSISDBHSA-N. The full InChI is InChI=1S/C26H24F3N7O4/c27-26(28,29)40-19-5-1-3-17(11-19)24(37)31-12-15-6-8-16(9-7-15)21-20-22(30)32-14-33-23(20)36(34-21)18-4-2-10-35(13-18)25(38)39/h1,3,5-9,11,14,18H,2,4,10,12-13H2,(H,31,37)(H,38,39)(H2,30,32,33)/t18-/m1/s1.
What are the key properties of (3R)-3-[4-amino-3-[4-[[[3-(trifluoromethoxy)benzoyl]amino]methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylic acid?
(3R)-3-[4-amino-3-[4-[[[3-(trifluoromethoxy)benzoyl]amino]methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylic acid has a molecular weight of 555.52 g/mol, XLogP of 4.22, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[4-amino-3-[4-[[[3-(trifluoromethoxy)benzoyl]amino]methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylic acid is sourced from PubChem (CID 118579022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).