N-[1-[5-fluoro-2-(2-fluoroethoxy)phenyl]ethyl]-3-[1-[fluoro(phosphanyl)methyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidin-5-amine

C20H20F3N6OP — CID 170260329

About N-[1-[5-fluoro-2-(2-fluoroethoxy)phenyl]ethyl]-3-[1-[fluoro(phosphanyl)methyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidin-5-amine

N-[1-[5-fluoro-2-(2-fluoroethoxy)phenyl]ethyl]-3-[1-[fluoro(phosphanyl)methyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidin-5-amine (PubChem CID 170260329) has the molecular formula C20H20F3N6OP and a molecular weight of 448.39 g/mol. Its IUPAC name is N-[1-[5-fluoro-2-(2-fluoroethoxy)phenyl]ethyl]-3-[1-[fluoro(phosphanyl)methyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidin-5-amine.

Molecular Properties

• Compound Name: N-[1-[5-fluoro-2-(2-fluoroethoxy)phenyl]ethyl]-3-[1-[fluoro(phosphanyl)methyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidin-5-amine
• PubChem CID: 170260329
• Molecular Formula: C20H20F3N6OP
• Molecular Weight: 448.39 g/mol
• Exact Mass: 448.14
• IUPAC Name: N-[1-[5-fluoro-2-(2-fluoroethoxy)phenyl]ethyl]-3-[1-[fluoro(phosphanyl)methyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidin-5-amine
• SMILES: CC(Nc1ccn2ncc(-c3cnn(C(F)P)c3)c2n1)c1cc(F)ccc1OCCF
• InChI: InChI=1S/C20H20F3N6OP/c1-12(15-8-14(22)2-3-17(15)30-7-5-21)26-18-4-6-28-19(27-18)16(10-25-28)13-9-24-29(11-13)20(23)31/h2-4,6,8-12,20H,5,7,31H2,1H3,(H,26,27)
• InChIKey: ZHSWAUMDOPYNBD-UHFFFAOYSA-N
• XLogP: 4.55
• TPSA: 69.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	448.39
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-[5-fluoro-2-(2-fluoroethoxy)phenyl]ethyl]-3-[1-[fluoro(phosphanyl)methyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidin-5-amine?

The IUPAC name of N-[1-[5-fluoro-2-(2-fluoroethoxy)phenyl]ethyl]-3-[1-[fluoro(phosphanyl)methyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidin-5-amine (CID 170260329) is N-[1-[5-fluoro-2-(2-fluoroethoxy)phenyl]ethyl]-3-[1-[fluoro(phosphanyl)methyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidin-5-amine.

What is the SMILES notation for N-[1-[5-fluoro-2-(2-fluoroethoxy)phenyl]ethyl]-3-[1-[fluoro(phosphanyl)methyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidin-5-amine?

The canonical SMILES for N-[1-[5-fluoro-2-(2-fluoroethoxy)phenyl]ethyl]-3-[1-[fluoro(phosphanyl)methyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidin-5-amine is CC(Nc1ccn2ncc(-c3cnn(C(F)P)c3)c2n1)c1cc(F)ccc1OCCF.

What is the InChIKey of N-[1-[5-fluoro-2-(2-fluoroethoxy)phenyl]ethyl]-3-[1-[fluoro(phosphanyl)methyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidin-5-amine?

The InChIKey is ZHSWAUMDOPYNBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N6OP/c1-12(15-8-14(22)2-3-17(15)30-7-5-21)26-18-4-6-28-19(27-18)16(10-25-28)13-9-24-29(11-13)20(23)31/h2-4,6,8-12,20H,5,7,31H2,1H3,(H,26,27).

What are the key properties of N-[1-[5-fluoro-2-(2-fluoroethoxy)phenyl]ethyl]-3-[1-[fluoro(phosphanyl)methyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidin-5-amine?

N-[1-[5-fluoro-2-(2-fluoroethoxy)phenyl]ethyl]-3-[1-[fluoro(phosphanyl)methyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidin-5-amine has a molecular weight of 448.39 g/mol, XLogP of 4.55, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[5-fluoro-2-(2-fluoroethoxy)phenyl]ethyl]-3-[1-[fluoro(phosphanyl)methyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidin-5-amine is sourced from PubChem (CID 170260329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).