2-[(2S)-4-[7-(8-chloronaphthalen-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-[(3S)-3-fluoropyrrolidin-1-yl]but-2-enoyl]piperazin-2-yl]acetonitrile

C39H40ClF3N8O2 — CID 169127713

About 2-[(2S)-4-[7-(8-chloronaphthalen-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-[(3S)-3-fluoropyrrolidin-1-yl]but-2-enoyl]piperazin-2-yl]acetonitrile

2-[(2S)-4-[7-(8-chloronaphthalen-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-[(3S)-3-fluoropyrrolidin-1-yl]but-2-enoyl]piperazin-2-yl]acetonitrile (PubChem CID 169127713) has the molecular formula C39H40ClF3N8O2 and a molecular weight of 745.25 g/mol. Its IUPAC name is 2-[(2S)-4-[7-(8-chloronaphthalen-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-[(3S)-3-fluoropyrrolidin-1-yl]but-2-enoyl]piperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[(2S)-4-[7-(8-chloronaphthalen-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-[(3S)-3-fluoropyrrolidin-1-yl]but-2-enoyl]piperazin-2-yl]acetonitrile
• PubChem CID: 169127713
• Molecular Formula: C39H40ClF3N8O2
• Molecular Weight: 745.25 g/mol
• Exact Mass: 744.29
• IUPAC Name: 2-[(2S)-4-[7-(8-chloronaphthalen-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-[(3S)-3-fluoropyrrolidin-1-yl]but-2-enoyl]piperazin-2-yl]acetonitrile
• SMILES: N#CC[C@H]1CN(c2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c(F)c(-c4cccc5cccc(Cl)c45)ncc23)CCN1C(=O)/C=C/CN1CC[C@H](F)C1
• InChI: InChI=1S/C39H40ClF3N8O2/c40-31-8-2-6-25-5-1-7-29(33(25)31)35-34(43)36-30(20-45-35)37(47-38(46-36)53-24-39-12-4-15-50(39)22-27(42)19-39)49-17-18-51(28(23-49)10-13-44)32(52)9-3-14-48-16-11-26(41)21-48/h1-3,5-9,20,26-28H,4,10-12,14-19,21-24H2/b9-3+/t26-,27+,28-,39-/m0/s1
• InChIKey: CPLBZSDDMIYUPW-JLFJVVBFSA-N
• XLogP: 6.12
• TPSA: 101.72 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	745.25
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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-(8-chloronaphthalen-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-[(3S)-3-fluoropyrrolidin-1-yl]but-2-enoyl]piperazin-2-yl]acetonitrile?

The IUPAC name of 2-[(2S)-4-[7-(8-chloronaphthalen-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-[(3S)-3-fluoropyrrolidin-1-yl]but-2-enoyl]piperazin-2-yl]acetonitrile (CID 169127713) is 2-[(2S)-4-[7-(8-chloronaphthalen-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-[(3S)-3-fluoropyrrolidin-1-yl]but-2-enoyl]piperazin-2-yl]acetonitrile.

What is the SMILES notation for 2-[(2S)-4-[7-(8-chloronaphthalen-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-[(3S)-3-fluoropyrrolidin-1-yl]but-2-enoyl]piperazin-2-yl]acetonitrile?

The canonical SMILES for 2-[(2S)-4-[7-(8-chloronaphthalen-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-[(3S)-3-fluoropyrrolidin-1-yl]but-2-enoyl]piperazin-2-yl]acetonitrile is N#CC[C@H]1CN(c2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c(F)c(-c4cccc5cccc(Cl)c45)ncc23)CCN1C(=O)/C=C/CN1CC[C@H](F)C1.

What is the InChIKey of 2-[(2S)-4-[7-(8-chloronaphthalen-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-[(3S)-3-fluoropyrrolidin-1-yl]but-2-enoyl]piperazin-2-yl]acetonitrile?

The InChIKey is CPLBZSDDMIYUPW-JLFJVVBFSA-N. The full InChI is InChI=1S/C39H40ClF3N8O2/c40-31-8-2-6-25-5-1-7-29(33(25)31)35-34(43)36-30(20-45-35)37(47-38(46-36)53-24-39-12-4-15-50(39)22-27(42)19-39)49-17-18-51(28(23-49)10-13-44)32(52)9-3-14-48-16-11-26(41)21-48/h1-3,5-9,20,26-28H,4,10-12,14-19,21-24H2/b9-3+/t26-,27+,28-,39-/m0/s1.

What are the key properties of 2-[(2S)-4-[7-(8-chloronaphthalen-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-[(3S)-3-fluoropyrrolidin-1-yl]but-2-enoyl]piperazin-2-yl]acetonitrile?

2-[(2S)-4-[7-(8-chloronaphthalen-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-[(3S)-3-fluoropyrrolidin-1-yl]but-2-enoyl]piperazin-2-yl]acetonitrile has a molecular weight of 745.25 g/mol, XLogP of 6.12, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-4-[7-(8-chloronaphthalen-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-[(3S)-3-fluoropyrrolidin-1-yl]but-2-enoyl]piperazin-2-yl]acetonitrile is sourced from PubChem (CID 169127713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).