1-[3-[4-amino-3-[2-fluoro-4-(2,3,5,6-tetrafluorobenzoyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one

C26H19F5N6O2 — CID 121475580

IUPAC1-[3-[4-amino-3-[2-fluoro-4-(2,3,5,6-tetrafluorobenzoyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCCC(n2nc(-c3ccc(C(=O)c4c(F)c(F)cc(F)c4F)cc3F)c3c(N)ncnc32)C1
InChIInChI=1S/C26H19F5N6O2/c1-2-18(38)36-7-3-4-13(10-36)37-26-20(25(32)33-11-34-26)23(35-37)14-6-5-12(8-15(14)27)24(39)19-21(30)16(28)9-17(29)22(19)31/h2,5-6,8-9,11,13H,1,3-4,7,10H2,(H2,32,33,34)
InChIKeyIYGIBHMRQVRRTF-UHFFFAOYSA-N
MW542.47 g/mol
LogP4.35
Rot. Bonds5

About 1-[3-[4-amino-3-[2-fluoro-4-(2,3,5,6-tetrafluorobenzoyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one

1-[3-[4-amino-3-[2-fluoro-4-(2,3,5,6-tetrafluorobenzoyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 121475580) has the molecular formula C26H19F5N6O2 and a molecular weight of 542.47 g/mol. Its IUPAC name is 1-[3-[4-amino-3-[2-fluoro-4-(2,3,5,6-tetrafluorobenzoyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[3-[4-amino-3-[2-fluoro-4-(2,3,5,6-tetrafluorobenzoyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
PubChem CID121475580
Molecular FormulaC26H19F5N6O2
Molecular Weight542.47 g/mol
Exact Mass542.15
IUPAC Name1-[3-[4-amino-3-[2-fluoro-4-(2,3,5,6-tetrafluorobenzoyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCCC(n2nc(-c3ccc(C(=O)c4c(F)c(F)cc(F)c4F)cc3F)c3c(N)ncnc32)C1
InChIInChI=1S/C26H19F5N6O2/c1-2-18(38)36-7-3-4-13(10-36)37-26-20(25(32)33-11-34-26)23(35-37)14-6-5-12(8-15(14)27)24(39)19-21(30)16(28)9-17(29)22(19)31/h2,5-6,8-9,11,13H,1,3-4,7,10H2,(H2,32,33,34)
InChIKeyIYGIBHMRQVRRTF-UHFFFAOYSA-N
XLogP4.35
TPSA107.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.47
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-amino-3-[2-fluoro-4-(2,3,5,6-tetrafluorobenzoyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[3-[4-amino-3-[2-fluoro-4-(2,3,5,6-tetrafluorobenzoyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one (CID 121475580) is 1-[3-[4-amino-3-[2-fluoro-4-(2,3,5,6-tetrafluorobenzoyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[3-[4-amino-3-[2-fluoro-4-(2,3,5,6-tetrafluorobenzoyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[3-[4-amino-3-[2-fluoro-4-(2,3,5,6-tetrafluorobenzoyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCCC(n2nc(-c3ccc(C(=O)c4c(F)c(F)cc(F)c4F)cc3F)c3c(N)ncnc32)C1.
What is the InChIKey of 1-[3-[4-amino-3-[2-fluoro-4-(2,3,5,6-tetrafluorobenzoyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one?
The InChIKey is IYGIBHMRQVRRTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19F5N6O2/c1-2-18(38)36-7-3-4-13(10-36)37-26-20(25(32)33-11-34-26)23(35-37)14-6-5-12(8-15(14)27)24(39)19-21(30)16(28)9-17(29)22(19)31/h2,5-6,8-9,11,13H,1,3-4,7,10H2,(H2,32,33,34).
What are the key properties of 1-[3-[4-amino-3-[2-fluoro-4-(2,3,5,6-tetrafluorobenzoyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one?
1-[3-[4-amino-3-[2-fluoro-4-(2,3,5,6-tetrafluorobenzoyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 542.47 g/mol, XLogP of 4.35, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-amino-3-[2-fluoro-4-(2,3,5,6-tetrafluorobenzoyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 121475580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).