N-[1-(2,2-difluoroethyl)pyrazol-4-yl]-1-[(5-fluoro-2-isocyanophenyl)methyl]pyrazolo[3,4-d]pyrimidin-6-amine

C18H13F3N8 — CID 88988780

About N-[1-(2,2-difluoroethyl)pyrazol-4-yl]-1-[(5-fluoro-2-isocyanophenyl)methyl]pyrazolo[3,4-d]pyrimidin-6-amine

N-[1-(2,2-difluoroethyl)pyrazol-4-yl]-1-[(5-fluoro-2-isocyanophenyl)methyl]pyrazolo[3,4-d]pyrimidin-6-amine (PubChem CID 88988780) has the molecular formula C18H13F3N8 and a molecular weight of 398.35 g/mol. Its IUPAC name is N-[1-(2,2-difluoroethyl)pyrazol-4-yl]-1-[(5-fluoro-2-isocyanophenyl)methyl]pyrazolo[3,4-d]pyrimidin-6-amine.

Molecular Properties

• Compound Name: N-[1-(2,2-difluoroethyl)pyrazol-4-yl]-1-[(5-fluoro-2-isocyanophenyl)methyl]pyrazolo[3,4-d]pyrimidin-6-amine
• PubChem CID: 88988780
• Molecular Formula: C18H13F3N8
• Molecular Weight: 398.35 g/mol
• Exact Mass: 398.12
• IUPAC Name: N-[1-(2,2-difluoroethyl)pyrazol-4-yl]-1-[(5-fluoro-2-isocyanophenyl)methyl]pyrazolo[3,4-d]pyrimidin-6-amine
• SMILES: [C-]#[N+]c1ccc(F)cc1Cn1ncc2cnc(Nc3cnn(CC(F)F)c3)nc21
• InChI: InChI=1S/C18H13F3N8/c1-22-15-3-2-13(19)4-11(15)8-29-17-12(6-25-29)5-23-18(27-17)26-14-7-24-28(9-14)10-16(20)21/h2-7,9,16H,8,10H2,(H,23,26,27)
• InChIKey: VKXIZIVNUPOZQT-UHFFFAOYSA-N
• XLogP: 3.77
• TPSA: 77.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	398.35
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,2-difluoroethyl)pyrazol-4-yl]-1-[(5-fluoro-2-isocyanophenyl)methyl]pyrazolo[3,4-d]pyrimidin-6-amine?

The IUPAC name of N-[1-(2,2-difluoroethyl)pyrazol-4-yl]-1-[(5-fluoro-2-isocyanophenyl)methyl]pyrazolo[3,4-d]pyrimidin-6-amine (CID 88988780) is N-[1-(2,2-difluoroethyl)pyrazol-4-yl]-1-[(5-fluoro-2-isocyanophenyl)methyl]pyrazolo[3,4-d]pyrimidin-6-amine.

What is the SMILES notation for N-[1-(2,2-difluoroethyl)pyrazol-4-yl]-1-[(5-fluoro-2-isocyanophenyl)methyl]pyrazolo[3,4-d]pyrimidin-6-amine?

The canonical SMILES for N-[1-(2,2-difluoroethyl)pyrazol-4-yl]-1-[(5-fluoro-2-isocyanophenyl)methyl]pyrazolo[3,4-d]pyrimidin-6-amine is [C-]#[N+]c1ccc(F)cc1Cn1ncc2cnc(Nc3cnn(CC(F)F)c3)nc21.

What is the InChIKey of N-[1-(2,2-difluoroethyl)pyrazol-4-yl]-1-[(5-fluoro-2-isocyanophenyl)methyl]pyrazolo[3,4-d]pyrimidin-6-amine?

The InChIKey is VKXIZIVNUPOZQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3N8/c1-22-15-3-2-13(19)4-11(15)8-29-17-12(6-25-29)5-23-18(27-17)26-14-7-24-28(9-14)10-16(20)21/h2-7,9,16H,8,10H2,(H,23,26,27).

What are the key properties of N-[1-(2,2-difluoroethyl)pyrazol-4-yl]-1-[(5-fluoro-2-isocyanophenyl)methyl]pyrazolo[3,4-d]pyrimidin-6-amine?

N-[1-(2,2-difluoroethyl)pyrazol-4-yl]-1-[(5-fluoro-2-isocyanophenyl)methyl]pyrazolo[3,4-d]pyrimidin-6-amine has a molecular weight of 398.35 g/mol, XLogP of 3.77, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(2,2-difluoroethyl)pyrazol-4-yl]-1-[(5-fluoro-2-isocyanophenyl)methyl]pyrazolo[3,4-d]pyrimidin-6-amine is sourced from PubChem (CID 88988780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).