(Z)-1-[(2S)-3-[[7-(8-ethynyl-7-fluoronaphthalen-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]-methylamino]-2-methylpyrrolidin-1-yl]-2-fluoro-3-pyridazin-3-ylprop-2-en-1-one

C40H36F4N8O2 — CID 177060933

About (Z)-1-[(2S)-3-[[7-(8-ethynyl-7-fluoronaphthalen-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]-methylamino]-2-methylpyrrolidin-1-yl]-2-fluoro-3-pyridazin-3-ylprop-2-en-1-one

(Z)-1-[(2S)-3-[[7-(8-ethynyl-7-fluoronaphthalen-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]-methylamino]-2-methylpyrrolidin-1-yl]-2-fluoro-3-pyridazin-3-ylprop-2-en-1-one (PubChem CID 177060933) has the molecular formula C40H36F4N8O2 and a molecular weight of 736.77 g/mol. Its IUPAC name is (Z)-1-[(2S)-3-[[7-(8-ethynyl-7-fluoronaphthalen-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]-methylamino]-2-methylpyrrolidin-1-yl]-2-fluoro-3-pyridazin-3-ylprop-2-en-1-one.

Molecular Properties

• Compound Name: (Z)-1-[(2S)-3-[[7-(8-ethynyl-7-fluoronaphthalen-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]-methylamino]-2-methylpyrrolidin-1-yl]-2-fluoro-3-pyridazin-3-ylprop-2-en-1-one
• PubChem CID: 177060933
• Molecular Formula: C40H36F4N8O2
• Molecular Weight: 736.77 g/mol
• Exact Mass: 736.29
• IUPAC Name: (Z)-1-[(2S)-3-[[7-(8-ethynyl-7-fluoronaphthalen-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]-methylamino]-2-methylpyrrolidin-1-yl]-2-fluoro-3-pyridazin-3-ylprop-2-en-1-one
• SMILES: C#Cc1c(F)ccc2cccc(-c3ncc4c(N(C)C5CCN(C(=O)/C(F)=C/c6cccnn6)[C@H]5C)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12
• InChI: InChI=1S/C40H36F4N8O2/c1-4-27-30(42)12-11-24-8-5-10-28(33(24)27)35-34(44)36-29(20-45-35)37(48-39(47-36)54-22-40-14-7-16-51(40)21-25(41)19-40)50(3)32-13-17-52(23(32)2)38(53)31(43)18-26-9-6-15-46-49-26/h1,5-6,8-12,15,18,20,23,25,32H,7,13-14,16-17,19,21-22H2,2-3H3/b31-18-/t23-,25+,32?,40-/m0/s1
• InChIKey: NAOPATYFUCYZDA-WMIZZDRLSA-N
• XLogP: 6.29
• TPSA: 100.47 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	736.77
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (Z)-1-[(2S)-3-[[7-(8-ethynyl-7-fluoronaphthalen-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]-methylamino]-2-methylpyrrolidin-1-yl]-2-fluoro-3-pyridazin-3-ylprop-2-en-1-one?

The IUPAC name of (Z)-1-[(2S)-3-[[7-(8-ethynyl-7-fluoronaphthalen-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]-methylamino]-2-methylpyrrolidin-1-yl]-2-fluoro-3-pyridazin-3-ylprop-2-en-1-one (CID 177060933) is (Z)-1-[(2S)-3-[[7-(8-ethynyl-7-fluoronaphthalen-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]-methylamino]-2-methylpyrrolidin-1-yl]-2-fluoro-3-pyridazin-3-ylprop-2-en-1-one.

What is the SMILES notation for (Z)-1-[(2S)-3-[[7-(8-ethynyl-7-fluoronaphthalen-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]-methylamino]-2-methylpyrrolidin-1-yl]-2-fluoro-3-pyridazin-3-ylprop-2-en-1-one?

The canonical SMILES for (Z)-1-[(2S)-3-[[7-(8-ethynyl-7-fluoronaphthalen-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]-methylamino]-2-methylpyrrolidin-1-yl]-2-fluoro-3-pyridazin-3-ylprop-2-en-1-one is C#Cc1c(F)ccc2cccc(-c3ncc4c(N(C)C5CCN(C(=O)/C(F)=C/c6cccnn6)[C@H]5C)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12.

What is the InChIKey of (Z)-1-[(2S)-3-[[7-(8-ethynyl-7-fluoronaphthalen-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]-methylamino]-2-methylpyrrolidin-1-yl]-2-fluoro-3-pyridazin-3-ylprop-2-en-1-one?

The InChIKey is NAOPATYFUCYZDA-WMIZZDRLSA-N. The full InChI is InChI=1S/C40H36F4N8O2/c1-4-27-30(42)12-11-24-8-5-10-28(33(24)27)35-34(44)36-29(20-45-35)37(48-39(47-36)54-22-40-14-7-16-51(40)21-25(41)19-40)50(3)32-13-17-52(23(32)2)38(53)31(43)18-26-9-6-15-46-49-26/h1,5-6,8-12,15,18,20,23,25,32H,7,13-14,16-17,19,21-22H2,2-3H3/b31-18-/t23-,25+,32?,40-/m0/s1.

What are the key properties of (Z)-1-[(2S)-3-[[7-(8-ethynyl-7-fluoronaphthalen-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]-methylamino]-2-methylpyrrolidin-1-yl]-2-fluoro-3-pyridazin-3-ylprop-2-en-1-one?

(Z)-1-[(2S)-3-[[7-(8-ethynyl-7-fluoronaphthalen-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]-methylamino]-2-methylpyrrolidin-1-yl]-2-fluoro-3-pyridazin-3-ylprop-2-en-1-one has a molecular weight of 736.77 g/mol, XLogP of 6.29, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-1-[(2S)-3-[[7-(8-ethynyl-7-fluoronaphthalen-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]-methylamino]-2-methylpyrrolidin-1-yl]-2-fluoro-3-pyridazin-3-ylprop-2-en-1-one is sourced from PubChem (CID 177060933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).