(Z)-1-[(2R,3R)-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-pyrazin-2-ylprop-2-en-1-one

C40H36F4N8O2 — CID 177060916

About (Z)-1-[(2R,3R)-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-pyrazin-2-ylprop-2-en-1-one

(Z)-1-[(2R,3R)-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-pyrazin-2-ylprop-2-en-1-one (PubChem CID 177060916) has the molecular formula C40H36F4N8O2 and a molecular weight of 736.77 g/mol. Its IUPAC name is (Z)-1-[(2R,3R)-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-pyrazin-2-ylprop-2-en-1-one.

Molecular Properties

• Compound Name: (Z)-1-[(2R,3R)-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-pyrazin-2-ylprop-2-en-1-one
• PubChem CID: 177060916
• Molecular Formula: C40H36F4N8O2
• Molecular Weight: 736.77 g/mol
• Exact Mass: 736.29
• IUPAC Name: (Z)-1-[(2R,3R)-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-pyrazin-2-ylprop-2-en-1-one
• SMILES: C#Cc1c(F)ccc2cccc(-c3ncc4c(N(C)[C@@H]5CCN(C(=O)/C(F)=C/c6cnccn6)[C@@H]5C)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12
• InChI: InChI=1S/C40H36F4N8O2/c1-4-27-30(42)10-9-24-7-5-8-28(33(24)27)35-34(44)36-29(20-47-35)37(49-39(48-36)54-22-40-12-6-15-51(40)21-25(41)18-40)50(3)32-11-16-52(23(32)2)38(53)31(43)17-26-19-45-13-14-46-26/h1,5,7-10,13-14,17,19-20,23,25,32H,6,11-12,15-16,18,21-22H2,2-3H3/b31-17-/t23-,25-,32-,40+/m1/s1
• InChIKey: NAXDCKRDXFLPNL-DFZGESPHSA-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-[(2R,3R)-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-pyrazin-2-ylprop-2-en-1-one?

The IUPAC name of (Z)-1-[(2R,3R)-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-pyrazin-2-ylprop-2-en-1-one (CID 177060916) is (Z)-1-[(2R,3R)-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-pyrazin-2-ylprop-2-en-1-one.

What is the SMILES notation for (Z)-1-[(2R,3R)-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-pyrazin-2-ylprop-2-en-1-one?

The canonical SMILES for (Z)-1-[(2R,3R)-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-pyrazin-2-ylprop-2-en-1-one is C#Cc1c(F)ccc2cccc(-c3ncc4c(N(C)[C@@H]5CCN(C(=O)/C(F)=C/c6cnccn6)[C@@H]5C)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12.

What is the InChIKey of (Z)-1-[(2R,3R)-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-pyrazin-2-ylprop-2-en-1-one?

The InChIKey is NAXDCKRDXFLPNL-DFZGESPHSA-N. The full InChI is InChI=1S/C40H36F4N8O2/c1-4-27-30(42)10-9-24-7-5-8-28(33(24)27)35-34(44)36-29(20-47-35)37(49-39(48-36)54-22-40-12-6-15-51(40)21-25(41)18-40)50(3)32-11-16-52(23(32)2)38(53)31(43)17-26-19-45-13-14-46-26/h1,5,7-10,13-14,17,19-20,23,25,32H,6,11-12,15-16,18,21-22H2,2-3H3/b31-17-/t23-,25-,32-,40+/m1/s1.

What are the key properties of (Z)-1-[(2R,3R)-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-pyrazin-2-ylprop-2-en-1-one?

(Z)-1-[(2R,3R)-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-pyrazin-2-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-[(2R,3R)-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-pyrazin-2-ylprop-2-en-1-one is sourced from PubChem (CID 177060916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).