(Z)-1-[1-[7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-2-fluoro-3-pyrimidin-2-ylprop-2-en-1-one

C40H35F3N8O2 — CID 170618983

About (Z)-1-[1-[7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-2-fluoro-3-pyrimidin-2-ylprop-2-en-1-one

(Z)-1-[1-[7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-2-fluoro-3-pyrimidin-2-ylprop-2-en-1-one (PubChem CID 170618983) has the molecular formula C40H35F3N8O2 and a molecular weight of 716.77 g/mol. Its IUPAC name is (Z)-1-[1-[7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-2-fluoro-3-pyrimidin-2-ylprop-2-en-1-one.

Molecular Properties

• Compound Name: (Z)-1-[1-[7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-2-fluoro-3-pyrimidin-2-ylprop-2-en-1-one
• PubChem CID: 170618983
• Molecular Formula: C40H35F3N8O2
• Molecular Weight: 716.77 g/mol
• Exact Mass: 716.28
• IUPAC Name: (Z)-1-[1-[7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-2-fluoro-3-pyrimidin-2-ylprop-2-en-1-one
• SMILES: C#Cc1cccc2cccc(-c3ncc4c(N5CCC6CN(C(=O)/C(F)=C/c7ncccn7)CC65)nc(OC[C@@]56CCCN5CC(F)C6)nc4c3F)c12
• InChI: InChI=1S/C40H35F3N8O2/c1-2-24-7-3-8-25-9-4-10-28(33(24)25)35-34(43)36-29(19-46-35)37(48-39(47-36)53-23-40-12-5-15-50(40)21-27(41)18-40)51-16-11-26-20-49(22-31(26)51)38(52)30(42)17-32-44-13-6-14-45-32/h1,3-4,6-10,13-14,17,19,26-27,31H,5,11-12,15-16,18,20-23H2/b30-17-/t26?,27?,31?,40-/m0/s1
• InChIKey: UXAYADISHCVIAH-BJJODNBMSA-N
• XLogP: 5.76
• TPSA: 100.47 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	716.77
LogP ≤ 5	5.76
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-[1-[7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-2-fluoro-3-pyrimidin-2-ylprop-2-en-1-one?

The IUPAC name of (Z)-1-[1-[7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-2-fluoro-3-pyrimidin-2-ylprop-2-en-1-one (CID 170618983) is (Z)-1-[1-[7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-2-fluoro-3-pyrimidin-2-ylprop-2-en-1-one.

What is the SMILES notation for (Z)-1-[1-[7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-2-fluoro-3-pyrimidin-2-ylprop-2-en-1-one?

The canonical SMILES for (Z)-1-[1-[7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-2-fluoro-3-pyrimidin-2-ylprop-2-en-1-one is C#Cc1cccc2cccc(-c3ncc4c(N5CCC6CN(C(=O)/C(F)=C/c7ncccn7)CC65)nc(OC[C@@]56CCCN5CC(F)C6)nc4c3F)c12.

What is the InChIKey of (Z)-1-[1-[7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-2-fluoro-3-pyrimidin-2-ylprop-2-en-1-one?

The InChIKey is UXAYADISHCVIAH-BJJODNBMSA-N. The full InChI is InChI=1S/C40H35F3N8O2/c1-2-24-7-3-8-25-9-4-10-28(33(24)25)35-34(43)36-29(19-46-35)37(48-39(47-36)53-23-40-12-5-15-50(40)21-27(41)18-40)51-16-11-26-20-49(22-31(26)51)38(52)30(42)17-32-44-13-6-14-45-32/h1,3-4,6-10,13-14,17,19,26-27,31H,5,11-12,15-16,18,20-23H2/b30-17-/t26?,27?,31?,40-/m0/s1.

What are the key properties of (Z)-1-[1-[7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-2-fluoro-3-pyrimidin-2-ylprop-2-en-1-one?

(Z)-1-[1-[7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-2-fluoro-3-pyrimidin-2-ylprop-2-en-1-one has a molecular weight of 716.77 g/mol, XLogP of 5.76, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-1-[1-[7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-2-fluoro-3-pyrimidin-2-ylprop-2-en-1-one is sourced from PubChem (CID 170618983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).