2-[(2S)-4-[7-(7,8-difluoronaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1-[(E)-4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]but-2-enoyl]piperazin-2-yl]acetonitrile

C41H44F4N8O3 — CID 176509885

About 2-[(2S)-4-[7-(7,8-difluoronaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1-[(E)-4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]but-2-enoyl]piperazin-2-yl]acetonitrile

2-[(2S)-4-[7-(7,8-difluoronaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1-[(E)-4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]but-2-enoyl]piperazin-2-yl]acetonitrile (PubChem CID 176509885) has the molecular formula C41H44F4N8O3 and a molecular weight of 772.85 g/mol. Its IUPAC name is 2-[(2S)-4-[7-(7,8-difluoronaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1-[(E)-4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]but-2-enoyl]piperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[(2S)-4-[7-(7,8-difluoronaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1-[(E)-4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]but-2-enoyl]piperazin-2-yl]acetonitrile
• PubChem CID: 176509885
• Molecular Formula: C41H44F4N8O3
• Molecular Weight: 772.85 g/mol
• Exact Mass: 772.35
• IUPAC Name: 2-[(2S)-4-[7-(7,8-difluoronaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1-[(E)-4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]but-2-enoyl]piperazin-2-yl]acetonitrile
• SMILES: C[C@@H]1CN(C/C=C/C(=O)N2CCN(c3nc(OC[C@@]45CCCN4C[C@H](F)C5)nc4c(F)c(-c5cccc6ccc(F)c(F)c56)ncc34)C[C@@H]2CC#N)C[C@H](C)O1
• InChI: InChI=1S/C41H44F4N8O3/c1-25-20-50(21-26(2)56-25)14-4-8-33(54)53-17-16-51(23-29(53)11-13-46)39-31-19-47-37(30-7-3-6-27-9-10-32(43)35(44)34(27)30)36(45)38(31)48-40(49-39)55-24-41-12-5-15-52(41)22-28(42)18-41/h3-4,6-10,19,25-26,28-29H,5,11-12,14-18,20-24H2,1-2H3/b8-4+/t25-,26+,28-,29+,41+/m1/s1
• InChIKey: BBUCVVZFKPXPSF-PFBWAUSMSA-N
• XLogP: 5.81
• TPSA: 110.95 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	772.85
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-4-[7-(7,8-difluoronaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1-[(E)-4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]but-2-enoyl]piperazin-2-yl]acetonitrile?

The IUPAC name of 2-[(2S)-4-[7-(7,8-difluoronaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1-[(E)-4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]but-2-enoyl]piperazin-2-yl]acetonitrile (CID 176509885) is 2-[(2S)-4-[7-(7,8-difluoronaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1-[(E)-4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]but-2-enoyl]piperazin-2-yl]acetonitrile.

What is the SMILES notation for 2-[(2S)-4-[7-(7,8-difluoronaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1-[(E)-4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]but-2-enoyl]piperazin-2-yl]acetonitrile?

The canonical SMILES for 2-[(2S)-4-[7-(7,8-difluoronaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1-[(E)-4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]but-2-enoyl]piperazin-2-yl]acetonitrile is C[C@@H]1CN(C/C=C/C(=O)N2CCN(c3nc(OC[C@@]45CCCN4C[C@H](F)C5)nc4c(F)c(-c5cccc6ccc(F)c(F)c56)ncc34)C[C@@H]2CC#N)C[C@H](C)O1.

What is the InChIKey of 2-[(2S)-4-[7-(7,8-difluoronaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1-[(E)-4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]but-2-enoyl]piperazin-2-yl]acetonitrile?

The InChIKey is BBUCVVZFKPXPSF-PFBWAUSMSA-N. The full InChI is InChI=1S/C41H44F4N8O3/c1-25-20-50(21-26(2)56-25)14-4-8-33(54)53-17-16-51(23-29(53)11-13-46)39-31-19-47-37(30-7-3-6-27-9-10-32(43)35(44)34(27)30)36(45)38(31)48-40(49-39)55-24-41-12-5-15-52(41)22-28(42)18-41/h3-4,6-10,19,25-26,28-29H,5,11-12,14-18,20-24H2,1-2H3/b8-4+/t25-,26+,28-,29+,41+/m1/s1.

What are the key properties of 2-[(2S)-4-[7-(7,8-difluoronaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1-[(E)-4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]but-2-enoyl]piperazin-2-yl]acetonitrile?

2-[(2S)-4-[7-(7,8-difluoronaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1-[(E)-4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]but-2-enoyl]piperazin-2-yl]acetonitrile has a molecular weight of 772.85 g/mol, XLogP of 5.81, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-4-[7-(7,8-difluoronaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1-[(E)-4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]but-2-enoyl]piperazin-2-yl]acetonitrile is sourced from PubChem (CID 176509885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).