(E)-2-[3-[4-amino-3-[2-fluoro-4-(3-fluorobenzoyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-3-hydroxybut-2-enenitrile

C28H23F2N7O3 — CID 118494000

IUPAC(E)-2-[3-[4-amino-3-[2-fluoro-4-(3-fluorobenzoyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-3-hydroxybut-2-enenitrile
SMILESC/C(O)=C(/C#N)C(=O)N1CCCC(n2nc(-c3ccc(C(=O)c4cccc(F)c4)cc3F)c3c(N)ncnc32)C1
InChIInChI=1S/C28H23F2N7O3/c1-15(38)21(12-31)28(40)36-9-3-6-19(13-36)37-27-23(26(32)33-14-34-27)24(35-37)20-8-7-17(11-22(20)30)25(39)16-4-2-5-18(29)10-16/h2,4-5,7-8,10-11,14,19,38H,3,6,9,13H2,1H3,(H2,32,33,34)/b21-15+
InChIKeyXEYOPSLNAJLQJO-RCCKNPSSSA-N
MW543.53 g/mol
LogP4.10
Rot. Bonds5

About (E)-2-[3-[4-amino-3-[2-fluoro-4-(3-fluorobenzoyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-3-hydroxybut-2-enenitrile

(E)-2-[3-[4-amino-3-[2-fluoro-4-(3-fluorobenzoyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-3-hydroxybut-2-enenitrile (PubChem CID 118494000) has the molecular formula C28H23F2N7O3 and a molecular weight of 543.53 g/mol. Its IUPAC name is (E)-2-[3-[4-amino-3-[2-fluoro-4-(3-fluorobenzoyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-3-hydroxybut-2-enenitrile.

Molecular Properties

Compound Name(E)-2-[3-[4-amino-3-[2-fluoro-4-(3-fluorobenzoyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-3-hydroxybut-2-enenitrile
PubChem CID118494000
Molecular FormulaC28H23F2N7O3
Molecular Weight543.53 g/mol
Exact Mass543.18
IUPAC Name(E)-2-[3-[4-amino-3-[2-fluoro-4-(3-fluorobenzoyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-3-hydroxybut-2-enenitrile
SMILESC/C(O)=C(/C#N)C(=O)N1CCCC(n2nc(-c3ccc(C(=O)c4cccc(F)c4)cc3F)c3c(N)ncnc32)C1
InChIInChI=1S/C28H23F2N7O3/c1-15(38)21(12-31)28(40)36-9-3-6-19(13-36)37-27-23(26(32)33-14-34-27)24(35-37)20-8-7-17(11-22(20)30)25(39)16-4-2-5-18(29)10-16/h2,4-5,7-8,10-11,14,19,38H,3,6,9,13H2,1H3,(H2,32,33,34)/b21-15+
InChIKeyXEYOPSLNAJLQJO-RCCKNPSSSA-N
XLogP4.10
TPSA151.02 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.53
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-2-[3-[4-amino-3-[2-fluoro-4-(3-fluorobenzoyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-3-hydroxybut-2-enenitrile?
The IUPAC name of (E)-2-[3-[4-amino-3-[2-fluoro-4-(3-fluorobenzoyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-3-hydroxybut-2-enenitrile (CID 118494000) is (E)-2-[3-[4-amino-3-[2-fluoro-4-(3-fluorobenzoyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-3-hydroxybut-2-enenitrile.
What is the SMILES notation for (E)-2-[3-[4-amino-3-[2-fluoro-4-(3-fluorobenzoyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-3-hydroxybut-2-enenitrile?
The canonical SMILES for (E)-2-[3-[4-amino-3-[2-fluoro-4-(3-fluorobenzoyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-3-hydroxybut-2-enenitrile is C/C(O)=C(/C#N)C(=O)N1CCCC(n2nc(-c3ccc(C(=O)c4cccc(F)c4)cc3F)c3c(N)ncnc32)C1.
What is the InChIKey of (E)-2-[3-[4-amino-3-[2-fluoro-4-(3-fluorobenzoyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-3-hydroxybut-2-enenitrile?
The InChIKey is XEYOPSLNAJLQJO-RCCKNPSSSA-N. The full InChI is InChI=1S/C28H23F2N7O3/c1-15(38)21(12-31)28(40)36-9-3-6-19(13-36)37-27-23(26(32)33-14-34-27)24(35-37)20-8-7-17(11-22(20)30)25(39)16-4-2-5-18(29)10-16/h2,4-5,7-8,10-11,14,19,38H,3,6,9,13H2,1H3,(H2,32,33,34)/b21-15+.
What are the key properties of (E)-2-[3-[4-amino-3-[2-fluoro-4-(3-fluorobenzoyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-3-hydroxybut-2-enenitrile?
(E)-2-[3-[4-amino-3-[2-fluoro-4-(3-fluorobenzoyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-3-hydroxybut-2-enenitrile has a molecular weight of 543.53 g/mol, XLogP of 4.10, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[3-[4-amino-3-[2-fluoro-4-(3-fluorobenzoyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-3-hydroxybut-2-enenitrile is sourced from PubChem (CID 118494000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).