(E)-1-[(2R)-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]-2-(isocyanomethyl)piperazin-1-yl]-4-[(3S)-3-fluoropyrrolidin-1-yl]but-2-en-1-one

C39H40ClF3N8O2 — CID 177120566

About (E)-1-[(2R)-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]-2-(isocyanomethyl)piperazin-1-yl]-4-[(3S)-3-fluoropyrrolidin-1-yl]but-2-en-1-one

(E)-1-[(2R)-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]-2-(isocyanomethyl)piperazin-1-yl]-4-[(3S)-3-fluoropyrrolidin-1-yl]but-2-en-1-one (PubChem CID 177120566) has the molecular formula C39H40ClF3N8O2 and a molecular weight of 745.25 g/mol. Its IUPAC name is (E)-1-[(2R)-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]-2-(isocyanomethyl)piperazin-1-yl]-4-[(3S)-3-fluoropyrrolidin-1-yl]but-2-en-1-one.

Molecular Properties

• Compound Name: (E)-1-[(2R)-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]-2-(isocyanomethyl)piperazin-1-yl]-4-[(3S)-3-fluoropyrrolidin-1-yl]but-2-en-1-one
• PubChem CID: 177120566
• Molecular Formula: C39H40ClF3N8O2
• Molecular Weight: 745.25 g/mol
• Exact Mass: 744.29
• IUPAC Name: (E)-1-[(2R)-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]-2-(isocyanomethyl)piperazin-1-yl]-4-[(3S)-3-fluoropyrrolidin-1-yl]but-2-en-1-one
• SMILES: [C-]#[N+]C[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/c1-44-19-28-23-49(16-17-51(28)32(52)10-4-13-48-15-11-26(41)21-48)37-30-20-45-35(29-8-2-6-25-7-3-9-31(40)33(25)29)34(43)36(30)46-38(47-37)53-24-39-12-5-14-50(39)22-27(42)18-39/h2-4,6-10,20,26-28H,5,11-19,21-24H2/b10-4+/t26-,27+,28-,39-/m0/s1
• InChIKey: LHYMLOGWIKOVAT-SWSXULRXSA-N
• XLogP: 6.13
• TPSA: 82.29 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	745.25
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-1-[(2R)-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]-2-(isocyanomethyl)piperazin-1-yl]-4-[(3S)-3-fluoropyrrolidin-1-yl]but-2-en-1-one?

The IUPAC name of (E)-1-[(2R)-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]-2-(isocyanomethyl)piperazin-1-yl]-4-[(3S)-3-fluoropyrrolidin-1-yl]but-2-en-1-one (CID 177120566) is (E)-1-[(2R)-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]-2-(isocyanomethyl)piperazin-1-yl]-4-[(3S)-3-fluoropyrrolidin-1-yl]but-2-en-1-one.

What is the SMILES notation for (E)-1-[(2R)-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]-2-(isocyanomethyl)piperazin-1-yl]-4-[(3S)-3-fluoropyrrolidin-1-yl]but-2-en-1-one?

The canonical SMILES for (E)-1-[(2R)-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]-2-(isocyanomethyl)piperazin-1-yl]-4-[(3S)-3-fluoropyrrolidin-1-yl]but-2-en-1-one is [C-]#[N+]C[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 (E)-1-[(2R)-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]-2-(isocyanomethyl)piperazin-1-yl]-4-[(3S)-3-fluoropyrrolidin-1-yl]but-2-en-1-one?

The InChIKey is LHYMLOGWIKOVAT-SWSXULRXSA-N. The full InChI is InChI=1S/C39H40ClF3N8O2/c1-44-19-28-23-49(16-17-51(28)32(52)10-4-13-48-15-11-26(41)21-48)37-30-20-45-35(29-8-2-6-25-7-3-9-31(40)33(25)29)34(43)36(30)46-38(47-37)53-24-39-12-5-14-50(39)22-27(42)18-39/h2-4,6-10,20,26-28H,5,11-19,21-24H2/b10-4+/t26-,27+,28-,39-/m0/s1.

What are the key properties of (E)-1-[(2R)-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]-2-(isocyanomethyl)piperazin-1-yl]-4-[(3S)-3-fluoropyrrolidin-1-yl]but-2-en-1-one?

(E)-1-[(2R)-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]-2-(isocyanomethyl)piperazin-1-yl]-4-[(3S)-3-fluoropyrrolidin-1-yl]but-2-en-1-one has a molecular weight of 745.25 g/mol, XLogP of 6.13, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[(2R)-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]-2-(isocyanomethyl)piperazin-1-yl]-4-[(3S)-3-fluoropyrrolidin-1-yl]but-2-en-1-one is sourced from PubChem (CID 177120566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).