1-[(3R)-3-[4-amino-3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-2-fluoroprop-2-en-1-one

C24H16F6N6O2 — CID 118494396

IUPAC1-[(3R)-3-[4-amino-3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-2-fluoroprop-2-en-1-one
SMILESC=C(F)C(=O)N1CC[C@@H](n2nc(-c3ccc(Oc4c(F)c(F)cc(F)c4F)cc3F)c3c(N)ncnc32)C1
InChIInChI=1S/C24H16F6N6O2/c1-10(25)24(37)35-5-4-11(8-35)36-23-17(22(31)32-9-33-23)20(34-36)13-3-2-12(6-14(13)26)38-21-18(29)15(27)7-16(28)19(21)30/h2-3,6-7,9,11H,1,4-5,8H2,(H2,31,32,33)/t11-/m1/s1
InChIKeyQPIOBMQXWPXXSS-LLVKDONJSA-N
MW534.42 g/mol
LogP4.82
Rot. Bonds5

About 1-[(3R)-3-[4-amino-3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-2-fluoroprop-2-en-1-one

1-[(3R)-3-[4-amino-3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-2-fluoroprop-2-en-1-one (PubChem CID 118494396) has the molecular formula C24H16F6N6O2 and a molecular weight of 534.42 g/mol. Its IUPAC name is 1-[(3R)-3-[4-amino-3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-2-fluoroprop-2-en-1-one.

Molecular Properties

Compound Name1-[(3R)-3-[4-amino-3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-2-fluoroprop-2-en-1-one
PubChem CID118494396
Molecular FormulaC24H16F6N6O2
Molecular Weight534.42 g/mol
Exact Mass534.12
IUPAC Name1-[(3R)-3-[4-amino-3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-2-fluoroprop-2-en-1-one
SMILESC=C(F)C(=O)N1CC[C@@H](n2nc(-c3ccc(Oc4c(F)c(F)cc(F)c4F)cc3F)c3c(N)ncnc32)C1
InChIInChI=1S/C24H16F6N6O2/c1-10(25)24(37)35-5-4-11(8-35)36-23-17(22(31)32-9-33-23)20(34-36)13-3-2-12(6-14(13)26)38-21-18(29)15(27)7-16(28)19(21)30/h2-3,6-7,9,11H,1,4-5,8H2,(H2,31,32,33)/t11-/m1/s1
InChIKeyQPIOBMQXWPXXSS-LLVKDONJSA-N
XLogP4.82
TPSA99.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.42
LogP ≤ 54.82
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-[(3R)-3-[4-amino-3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-2-fluoroprop-2-en-1-one?
The IUPAC name of 1-[(3R)-3-[4-amino-3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-2-fluoroprop-2-en-1-one (CID 118494396) is 1-[(3R)-3-[4-amino-3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-2-fluoroprop-2-en-1-one.
What is the SMILES notation for 1-[(3R)-3-[4-amino-3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-2-fluoroprop-2-en-1-one?
The canonical SMILES for 1-[(3R)-3-[4-amino-3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-2-fluoroprop-2-en-1-one is C=C(F)C(=O)N1CC[C@@H](n2nc(-c3ccc(Oc4c(F)c(F)cc(F)c4F)cc3F)c3c(N)ncnc32)C1.
What is the InChIKey of 1-[(3R)-3-[4-amino-3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-2-fluoroprop-2-en-1-one?
The InChIKey is QPIOBMQXWPXXSS-LLVKDONJSA-N. The full InChI is InChI=1S/C24H16F6N6O2/c1-10(25)24(37)35-5-4-11(8-35)36-23-17(22(31)32-9-33-23)20(34-36)13-3-2-12(6-14(13)26)38-21-18(29)15(27)7-16(28)19(21)30/h2-3,6-7,9,11H,1,4-5,8H2,(H2,31,32,33)/t11-/m1/s1.
What are the key properties of 1-[(3R)-3-[4-amino-3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-2-fluoroprop-2-en-1-one?
1-[(3R)-3-[4-amino-3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-2-fluoroprop-2-en-1-one has a molecular weight of 534.42 g/mol, XLogP of 4.82, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-[4-amino-3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-2-fluoroprop-2-en-1-one is sourced from PubChem (CID 118494396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).