1-[(3R)-3-[4-amino-3-[6-(2,3-difluorophenoxy)-2-fluoro-3-pyridinyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one

C23H18F3N7O2 — CID 134531690

IUPAC1-[(3R)-3-[4-amino-3-[6-(2,3-difluorophenoxy)-2-fluoro-3-pyridinyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC[C@@H](n2nc(-c3ccc(Oc4cccc(F)c4F)nc3F)c3c(N)ncnc32)C1
InChIInChI=1S/C23H18F3N7O2/c1-2-17(34)32-9-8-12(10-32)33-23-18(22(27)28-11-29-23)20(31-33)13-6-7-16(30-21(13)26)35-15-5-3-4-14(24)19(15)25/h2-7,11-12H,1,8-10H2,(H2,27,28,29)/t12-/m1/s1
InChIKeyWUHHTJLLMNHEHN-GFCCVEGCSA-N
MW481.44 g/mol
LogP3.64
Rot. Bonds5

About 1-[(3R)-3-[4-amino-3-[6-(2,3-difluorophenoxy)-2-fluoro-3-pyridinyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one

1-[(3R)-3-[4-amino-3-[6-(2,3-difluorophenoxy)-2-fluoro-3-pyridinyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 134531690) has the molecular formula C23H18F3N7O2 and a molecular weight of 481.44 g/mol. Its IUPAC name is 1-[(3R)-3-[4-amino-3-[6-(2,3-difluorophenoxy)-2-fluoro-3-pyridinyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(3R)-3-[4-amino-3-[6-(2,3-difluorophenoxy)-2-fluoro-3-pyridinyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one
PubChem CID134531690
Molecular FormulaC23H18F3N7O2
Molecular Weight481.44 g/mol
Exact Mass481.15
IUPAC Name1-[(3R)-3-[4-amino-3-[6-(2,3-difluorophenoxy)-2-fluoro-3-pyridinyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC[C@@H](n2nc(-c3ccc(Oc4cccc(F)c4F)nc3F)c3c(N)ncnc32)C1
InChIInChI=1S/C23H18F3N7O2/c1-2-17(34)32-9-8-12(10-32)33-23-18(22(27)28-11-29-23)20(31-33)13-6-7-16(30-21(13)26)35-15-5-3-4-14(24)19(15)25/h2-7,11-12H,1,8-10H2,(H2,27,28,29)/t12-/m1/s1
InChIKeyWUHHTJLLMNHEHN-GFCCVEGCSA-N
XLogP3.64
TPSA112.05 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.44
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', '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-[6-(2,3-difluorophenoxy)-2-fluoro-3-pyridinyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(3R)-3-[4-amino-3-[6-(2,3-difluorophenoxy)-2-fluoro-3-pyridinyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one (CID 134531690) is 1-[(3R)-3-[4-amino-3-[6-(2,3-difluorophenoxy)-2-fluoro-3-pyridinyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(3R)-3-[4-amino-3-[6-(2,3-difluorophenoxy)-2-fluoro-3-pyridinyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(3R)-3-[4-amino-3-[6-(2,3-difluorophenoxy)-2-fluoro-3-pyridinyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CC[C@@H](n2nc(-c3ccc(Oc4cccc(F)c4F)nc3F)c3c(N)ncnc32)C1.
What is the InChIKey of 1-[(3R)-3-[4-amino-3-[6-(2,3-difluorophenoxy)-2-fluoro-3-pyridinyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is WUHHTJLLMNHEHN-GFCCVEGCSA-N. The full InChI is InChI=1S/C23H18F3N7O2/c1-2-17(34)32-9-8-12(10-32)33-23-18(22(27)28-11-29-23)20(31-33)13-6-7-16(30-21(13)26)35-15-5-3-4-14(24)19(15)25/h2-7,11-12H,1,8-10H2,(H2,27,28,29)/t12-/m1/s1.
What are the key properties of 1-[(3R)-3-[4-amino-3-[6-(2,3-difluorophenoxy)-2-fluoro-3-pyridinyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one?
1-[(3R)-3-[4-amino-3-[6-(2,3-difluorophenoxy)-2-fluoro-3-pyridinyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 481.44 g/mol, XLogP of 3.64, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-[4-amino-3-[6-(2,3-difluorophenoxy)-2-fluoro-3-pyridinyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 134531690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).