(Z)-1-[7-[7-(8-ethynylnaphthalen-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]-1,7-diazaspiro[3.4]octan-1-yl]-2-fluoro-3-pyridin-2-ylprop-2-en-1-one

C41H36F3N7O2 — CID 170439000

About (Z)-1-[7-[7-(8-ethynylnaphthalen-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]-1,7-diazaspiro[3.4]octan-1-yl]-2-fluoro-3-pyridin-2-ylprop-2-en-1-one

(Z)-1-[7-[7-(8-ethynylnaphthalen-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]-1,7-diazaspiro[3.4]octan-1-yl]-2-fluoro-3-pyridin-2-ylprop-2-en-1-one (PubChem CID 170439000) has the molecular formula C41H36F3N7O2 and a molecular weight of 715.78 g/mol. Its IUPAC name is (Z)-1-[7-[7-(8-ethynylnaphthalen-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]-1,7-diazaspiro[3.4]octan-1-yl]-2-fluoro-3-pyridin-2-ylprop-2-en-1-one.

Molecular Properties

• Compound Name: (Z)-1-[7-[7-(8-ethynylnaphthalen-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]-1,7-diazaspiro[3.4]octan-1-yl]-2-fluoro-3-pyridin-2-ylprop-2-en-1-one
• PubChem CID: 170439000
• Molecular Formula: C41H36F3N7O2
• Molecular Weight: 715.78 g/mol
• Exact Mass: 715.29
• IUPAC Name: (Z)-1-[7-[7-(8-ethynylnaphthalen-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]-1,7-diazaspiro[3.4]octan-1-yl]-2-fluoro-3-pyridin-2-ylprop-2-en-1-one
• SMILES: C#Cc1cccc2cccc(-c3ncc4c(N5CCC6(CCN6C(=O)/C(F)=C/c6ccccn6)C5)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12
• InChI: InChI=1S/C41H36F3N7O2/c1-2-26-8-5-9-27-10-6-12-30(33(26)27)35-34(44)36-31(22-46-35)37(48-39(47-36)53-25-41-13-7-17-50(41)23-28(42)21-41)49-18-14-40(24-49)15-19-51(40)38(52)32(43)20-29-11-3-4-16-45-29/h1,3-6,8-12,16,20,22,28H,7,13-15,17-19,21,23-25H2/b32-20-/t28-,40?,41+/m1/s1
• InChIKey: KNLNQKZRIPIOAY-XDWNEWKTSA-N
• XLogP: 6.51
• TPSA: 87.58 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	715.78
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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-[7-[7-(8-ethynylnaphthalen-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]-1,7-diazaspiro[3.4]octan-1-yl]-2-fluoro-3-pyridin-2-ylprop-2-en-1-one?

The IUPAC name of (Z)-1-[7-[7-(8-ethynylnaphthalen-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]-1,7-diazaspiro[3.4]octan-1-yl]-2-fluoro-3-pyridin-2-ylprop-2-en-1-one (CID 170439000) is (Z)-1-[7-[7-(8-ethynylnaphthalen-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]-1,7-diazaspiro[3.4]octan-1-yl]-2-fluoro-3-pyridin-2-ylprop-2-en-1-one.

What is the SMILES notation for (Z)-1-[7-[7-(8-ethynylnaphthalen-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]-1,7-diazaspiro[3.4]octan-1-yl]-2-fluoro-3-pyridin-2-ylprop-2-en-1-one?

The canonical SMILES for (Z)-1-[7-[7-(8-ethynylnaphthalen-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]-1,7-diazaspiro[3.4]octan-1-yl]-2-fluoro-3-pyridin-2-ylprop-2-en-1-one is C#Cc1cccc2cccc(-c3ncc4c(N5CCC6(CCN6C(=O)/C(F)=C/c6ccccn6)C5)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12.

What is the InChIKey of (Z)-1-[7-[7-(8-ethynylnaphthalen-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]-1,7-diazaspiro[3.4]octan-1-yl]-2-fluoro-3-pyridin-2-ylprop-2-en-1-one?

The InChIKey is KNLNQKZRIPIOAY-XDWNEWKTSA-N. The full InChI is InChI=1S/C41H36F3N7O2/c1-2-26-8-5-9-27-10-6-12-30(33(26)27)35-34(44)36-31(22-46-35)37(48-39(47-36)53-25-41-13-7-17-50(41)23-28(42)21-41)49-18-14-40(24-49)15-19-51(40)38(52)32(43)20-29-11-3-4-16-45-29/h1,3-6,8-12,16,20,22,28H,7,13-15,17-19,21,23-25H2/b32-20-/t28-,40?,41+/m1/s1.

What are the key properties of (Z)-1-[7-[7-(8-ethynylnaphthalen-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]-1,7-diazaspiro[3.4]octan-1-yl]-2-fluoro-3-pyridin-2-ylprop-2-en-1-one?

(Z)-1-[7-[7-(8-ethynylnaphthalen-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]-1,7-diazaspiro[3.4]octan-1-yl]-2-fluoro-3-pyridin-2-ylprop-2-en-1-one has a molecular weight of 715.78 g/mol, XLogP of 6.51, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-1-[7-[7-(8-ethynylnaphthalen-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]-1,7-diazaspiro[3.4]octan-1-yl]-2-fluoro-3-pyridin-2-ylprop-2-en-1-one is sourced from PubChem (CID 170439000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).