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

C25H21F5N6O2 — CID 155371857

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

1-[(3R)-3-[4-amino-3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]-2,3-dihydropyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-2-methylprop-2-en-1-one (PubChem CID 155371857) has the molecular formula C25H21F5N6O2 and a molecular weight of 532.47 g/mol. Its IUPAC name is 1-[(3R)-3-[4-amino-3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]-2,3-dihydropyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-2-methylprop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(3R)-3-[4-amino-3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]-2,3-dihydropyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-2-methylprop-2-en-1-one
• PubChem CID: 155371857
• Molecular Formula: C25H21F5N6O2
• Molecular Weight: 532.47 g/mol
• Exact Mass: 532.16
• IUPAC Name: 1-[(3R)-3-[4-amino-3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]-2,3-dihydropyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-2-methylprop-2-en-1-one
• SMILES: C=C(C)C(=O)N1CC[C@@H](N2NC(c3ccc(Oc4c(F)c(F)cc(F)c4F)cc3F)c3c(N)ncnc32)C1
• InChI: InChI=1S/C25H21F5N6O2/c1-11(2)25(37)35-6-5-12(9-35)36-24-18(23(31)32-10-33-24)21(34-36)14-4-3-13(7-15(14)26)38-22-19(29)16(27)8-17(28)20(22)30/h3-4,7-8,10,12,21,34H,1,5-6,9H2,2H3,(H2,31,32,33)/t12-,21?/m1/s1
• InChIKey: VLYDTCKCFUNFGZ-FXADVQPWSA-N
• XLogP: 4.14
• TPSA: 96.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.47
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-[4-amino-3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]-2,3-dihydropyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-2-methylprop-2-en-1-one?

The IUPAC name of 1-[(3R)-3-[4-amino-3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]-2,3-dihydropyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-2-methylprop-2-en-1-one (CID 155371857) is 1-[(3R)-3-[4-amino-3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]-2,3-dihydropyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-2-methylprop-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]-2,3-dihydropyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-2-methylprop-2-en-1-one?

The canonical SMILES for 1-[(3R)-3-[4-amino-3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]-2,3-dihydropyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-2-methylprop-2-en-1-one is C=C(C)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]-2,3-dihydropyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-2-methylprop-2-en-1-one?

The InChIKey is VLYDTCKCFUNFGZ-FXADVQPWSA-N. The full InChI is InChI=1S/C25H21F5N6O2/c1-11(2)25(37)35-6-5-12(9-35)36-24-18(23(31)32-10-33-24)21(34-36)14-4-3-13(7-15(14)26)38-22-19(29)16(27)8-17(28)20(22)30/h3-4,7-8,10,12,21,34H,1,5-6,9H2,2H3,(H2,31,32,33)/t12-,21?/m1/s1.

What are the key properties of 1-[(3R)-3-[4-amino-3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]-2,3-dihydropyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-2-methylprop-2-en-1-one?

1-[(3R)-3-[4-amino-3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]-2,3-dihydropyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-2-methylprop-2-en-1-one has a molecular weight of 532.47 g/mol, XLogP of 4.14, 5 rotatable bonds, 2 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]-2,3-dihydropyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-2-methylprop-2-en-1-one is sourced from PubChem (CID 155371857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).