(E)-1-[(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]-2-(methylaminomethyl)piperazin-1-yl]-3-[3-[(1R,2S)-2-fluorocyclopropyl]-1,2,4-oxadiazol-5-yl]prop-2-en-1-one

C39H39ClF3N9O3 — CID 169128128

About (E)-1-[(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]-2-(methylaminomethyl)piperazin-1-yl]-3-[3-[(1R,2S)-2-fluorocyclopropyl]-1,2,4-oxadiazol-5-yl]prop-2-en-1-one

(E)-1-[(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]-2-(methylaminomethyl)piperazin-1-yl]-3-[3-[(1R,2S)-2-fluorocyclopropyl]-1,2,4-oxadiazol-5-yl]prop-2-en-1-one (PubChem CID 169128128) has the molecular formula C39H39ClF3N9O3 and a molecular weight of 774.25 g/mol. Its IUPAC name is (E)-1-[(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]-2-(methylaminomethyl)piperazin-1-yl]-3-[3-[(1R,2S)-2-fluorocyclopropyl]-1,2,4-oxadiazol-5-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-1-[(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]-2-(methylaminomethyl)piperazin-1-yl]-3-[3-[(1R,2S)-2-fluorocyclopropyl]-1,2,4-oxadiazol-5-yl]prop-2-en-1-one
• PubChem CID: 169128128
• Molecular Formula: C39H39ClF3N9O3
• Molecular Weight: 774.25 g/mol
• Exact Mass: 773.28
• IUPAC Name: (E)-1-[(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]-2-(methylaminomethyl)piperazin-1-yl]-3-[3-[(1R,2S)-2-fluorocyclopropyl]-1,2,4-oxadiazol-5-yl]prop-2-en-1-one
• SMILES: CNC[C@H]1CN(c2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c(F)c(-c4cccc5cccc(Cl)c45)ncc23)CCN1C(=O)/C=C/c1nc([C@H]2C[C@@H]2F)no1
• InChI: InChI=1S/C39H39ClF3N9O3/c1-44-17-24-20-50(13-14-52(24)31(53)10-9-30-46-36(49-55-30)26-15-29(26)42)37-27-18-45-34(25-7-2-5-22-6-3-8-28(40)32(22)25)33(43)35(27)47-38(48-37)54-21-39-11-4-12-51(39)19-23(41)16-39/h2-3,5-10,18,23-24,26,29,44H,4,11-17,19-21H2,1H3/b10-9+/t23-,24+,26+,29+,39+/m1/s1
• InChIKey: MZNLBKQSTVTGCL-AGLRJEJRSA-N
• XLogP: 5.75
• TPSA: 125.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	774.25
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-1-[(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]-2-(methylaminomethyl)piperazin-1-yl]-3-[3-[(1R,2S)-2-fluorocyclopropyl]-1,2,4-oxadiazol-5-yl]prop-2-en-1-one?

The IUPAC name of (E)-1-[(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]-2-(methylaminomethyl)piperazin-1-yl]-3-[3-[(1R,2S)-2-fluorocyclopropyl]-1,2,4-oxadiazol-5-yl]prop-2-en-1-one (CID 169128128) is (E)-1-[(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]-2-(methylaminomethyl)piperazin-1-yl]-3-[3-[(1R,2S)-2-fluorocyclopropyl]-1,2,4-oxadiazol-5-yl]prop-2-en-1-one.

What is the SMILES notation for (E)-1-[(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]-2-(methylaminomethyl)piperazin-1-yl]-3-[3-[(1R,2S)-2-fluorocyclopropyl]-1,2,4-oxadiazol-5-yl]prop-2-en-1-one?

The canonical SMILES for (E)-1-[(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]-2-(methylaminomethyl)piperazin-1-yl]-3-[3-[(1R,2S)-2-fluorocyclopropyl]-1,2,4-oxadiazol-5-yl]prop-2-en-1-one is CNC[C@H]1CN(c2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c(F)c(-c4cccc5cccc(Cl)c45)ncc23)CCN1C(=O)/C=C/c1nc([C@H]2C[C@@H]2F)no1.

What is the InChIKey of (E)-1-[(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]-2-(methylaminomethyl)piperazin-1-yl]-3-[3-[(1R,2S)-2-fluorocyclopropyl]-1,2,4-oxadiazol-5-yl]prop-2-en-1-one?

The InChIKey is MZNLBKQSTVTGCL-AGLRJEJRSA-N. The full InChI is InChI=1S/C39H39ClF3N9O3/c1-44-17-24-20-50(13-14-52(24)31(53)10-9-30-46-36(49-55-30)26-15-29(26)42)37-27-18-45-34(25-7-2-5-22-6-3-8-28(40)32(22)25)33(43)35(27)47-38(48-37)54-21-39-11-4-12-51(39)19-23(41)16-39/h2-3,5-10,18,23-24,26,29,44H,4,11-17,19-21H2,1H3/b10-9+/t23-,24+,26+,29+,39+/m1/s1.

What are the key properties of (E)-1-[(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]-2-(methylaminomethyl)piperazin-1-yl]-3-[3-[(1R,2S)-2-fluorocyclopropyl]-1,2,4-oxadiazol-5-yl]prop-2-en-1-one?

(E)-1-[(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]-2-(methylaminomethyl)piperazin-1-yl]-3-[3-[(1R,2S)-2-fluorocyclopropyl]-1,2,4-oxadiazol-5-yl]prop-2-en-1-one has a molecular weight of 774.25 g/mol, XLogP of 5.75, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[(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]-2-(methylaminomethyl)piperazin-1-yl]-3-[3-[(1R,2S)-2-fluorocyclopropyl]-1,2,4-oxadiazol-5-yl]prop-2-en-1-one is sourced from PubChem (CID 169128128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).