N-[[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-3-(trifluoromethoxy)benzamide

C28H26F3N7O3 — CID 118579009

IUPACN-[[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-3-(trifluoromethoxy)benzamide
SMILESC=CC(=O)N1CCCC(n2nc(-c3ccc(CNC(=O)c4cccc(OC(F)(F)F)c4)cc3)c3c(N)ncnc32)C1
InChIInChI=1S/C28H26F3N7O3/c1-2-22(39)37-12-4-6-20(15-37)38-26-23(25(32)34-16-35-26)24(36-38)18-10-8-17(9-11-18)14-33-27(40)19-5-3-7-21(13-19)41-28(29,30)31/h2-3,5,7-11,13,16,20H,1,4,6,12,14-15H2,(H,33,40)(H2,32,34,35)
InChIKeyZTEOXMDYGUMLIO-UHFFFAOYSA-N
MW565.56 g/mol
LogP4.25
Rot. Bonds7

About N-[[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-3-(trifluoromethoxy)benzamide

N-[[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-3-(trifluoromethoxy)benzamide (PubChem CID 118579009) has the molecular formula C28H26F3N7O3 and a molecular weight of 565.56 g/mol. Its IUPAC name is N-[[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-3-(trifluoromethoxy)benzamide.

Molecular Properties

Compound NameN-[[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-3-(trifluoromethoxy)benzamide
PubChem CID118579009
Molecular FormulaC28H26F3N7O3
Molecular Weight565.56 g/mol
Exact Mass565.20
IUPAC NameN-[[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-3-(trifluoromethoxy)benzamide
SMILESC=CC(=O)N1CCCC(n2nc(-c3ccc(CNC(=O)c4cccc(OC(F)(F)F)c4)cc3)c3c(N)ncnc32)C1
InChIInChI=1S/C28H26F3N7O3/c1-2-22(39)37-12-4-6-20(15-37)38-26-23(25(32)34-16-35-26)24(36-38)18-10-8-17(9-11-18)14-33-27(40)19-5-3-7-21(13-19)41-28(29,30)31/h2-3,5,7-11,13,16,20H,1,4,6,12,14-15H2,(H,33,40)(H2,32,34,35)
InChIKeyZTEOXMDYGUMLIO-UHFFFAOYSA-N
XLogP4.25
TPSA128.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.56
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-3-(trifluoromethoxy)benzamide?
The IUPAC name of N-[[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-3-(trifluoromethoxy)benzamide (CID 118579009) is N-[[4-[4-amino-1-(1-prop-2-enoylpiperidin-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-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-3-(trifluoromethoxy)benzamide?
The canonical SMILES for N-[[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-3-(trifluoromethoxy)benzamide is C=CC(=O)N1CCCC(n2nc(-c3ccc(CNC(=O)c4cccc(OC(F)(F)F)c4)cc3)c3c(N)ncnc32)C1.
What is the InChIKey of N-[[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-3-(trifluoromethoxy)benzamide?
The InChIKey is ZTEOXMDYGUMLIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F3N7O3/c1-2-22(39)37-12-4-6-20(15-37)38-26-23(25(32)34-16-35-26)24(36-38)18-10-8-17(9-11-18)14-33-27(40)19-5-3-7-21(13-19)41-28(29,30)31/h2-3,5,7-11,13,16,20H,1,4,6,12,14-15H2,(H,33,40)(H2,32,34,35).
What are the key properties of N-[[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-3-(trifluoromethoxy)benzamide?
N-[[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-3-(trifluoromethoxy)benzamide has a molecular weight of 565.56 g/mol, XLogP of 4.25, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-3-(trifluoromethoxy)benzamide is sourced from PubChem (CID 118579009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).