2-(cyanomethyl)-4-[7-(7,8-difluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(6Z)-6-(fluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazine-1-carbonitrile

C33H28F4N8O2 — CID 164922257

About 2-(cyanomethyl)-4-[7-(7,8-difluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(6Z)-6-(fluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazine-1-carbonitrile

2-(cyanomethyl)-4-[7-(7,8-difluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(6Z)-6-(fluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazine-1-carbonitrile (PubChem CID 164922257) has the molecular formula C33H28F4N8O2 and a molecular weight of 644.63 g/mol. Its IUPAC name is 2-(cyanomethyl)-4-[7-(7,8-difluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(6Z)-6-(fluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazine-1-carbonitrile.

Molecular Properties

• Compound Name: 2-(cyanomethyl)-4-[7-(7,8-difluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(6Z)-6-(fluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazine-1-carbonitrile
• PubChem CID: 164922257
• Molecular Formula: C33H28F4N8O2
• Molecular Weight: 644.63 g/mol
• Exact Mass: 644.23
• IUPAC Name: 2-(cyanomethyl)-4-[7-(7,8-difluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(6Z)-6-(fluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazine-1-carbonitrile
• SMILES: N#CCC1CN(c2nc(OCC34CCCN3C/C(=C\F)C4)nc3c(F)c(-c4cc(O)cc5ccc(F)c(F)c45)ncc23)CCN1C#N
• InChI: InChI=1S/C33H28F4N8O2/c34-13-19-12-33(5-1-7-45(33)15-19)17-47-32-41-30-24(31(42-32)43-8-9-44(18-39)21(16-43)4-6-38)14-40-29(28(30)37)23-11-22(46)10-20-2-3-25(35)27(36)26(20)23/h2-3,10-11,13-14,21,46H,1,4-5,7-9,12,15-17H2/b19-13-
• InChIKey: OCHJZZWMKZGFPY-UYRXBGFRSA-N
• XLogP: 5.32
• TPSA: 125.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.63
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(cyanomethyl)-4-[7-(7,8-difluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(6Z)-6-(fluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazine-1-carbonitrile?

The IUPAC name of 2-(cyanomethyl)-4-[7-(7,8-difluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(6Z)-6-(fluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazine-1-carbonitrile (CID 164922257) is 2-(cyanomethyl)-4-[7-(7,8-difluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(6Z)-6-(fluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazine-1-carbonitrile.

What is the SMILES notation for 2-(cyanomethyl)-4-[7-(7,8-difluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(6Z)-6-(fluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazine-1-carbonitrile?

The canonical SMILES for 2-(cyanomethyl)-4-[7-(7,8-difluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(6Z)-6-(fluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazine-1-carbonitrile is N#CCC1CN(c2nc(OCC34CCCN3C/C(=C\F)C4)nc3c(F)c(-c4cc(O)cc5ccc(F)c(F)c45)ncc23)CCN1C#N.

What is the InChIKey of 2-(cyanomethyl)-4-[7-(7,8-difluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(6Z)-6-(fluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazine-1-carbonitrile?

The InChIKey is OCHJZZWMKZGFPY-UYRXBGFRSA-N. The full InChI is InChI=1S/C33H28F4N8O2/c34-13-19-12-33(5-1-7-45(33)15-19)17-47-32-41-30-24(31(42-32)43-8-9-44(18-39)21(16-43)4-6-38)14-40-29(28(30)37)23-11-22(46)10-20-2-3-25(35)27(36)26(20)23/h2-3,10-11,13-14,21,46H,1,4-5,7-9,12,15-17H2/b19-13-.

What are the key properties of 2-(cyanomethyl)-4-[7-(7,8-difluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(6Z)-6-(fluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazine-1-carbonitrile?

2-(cyanomethyl)-4-[7-(7,8-difluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(6Z)-6-(fluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazine-1-carbonitrile has a molecular weight of 644.63 g/mol, XLogP of 5.32, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(cyanomethyl)-4-[7-(7,8-difluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(6Z)-6-(fluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazine-1-carbonitrile is sourced from PubChem (CID 164922257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).