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

C34H26F2N6O2 — CID 170449452

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

(Z)-1-[1-[7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-2-fluoro-3-pyridin-2-ylprop-2-en-1-one (PubChem CID 170449452) has the molecular formula C34H26F2N6O2 and a molecular weight of 588.62 g/mol. Its IUPAC name is (Z)-1-[1-[7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-2-fluoro-3-pyridin-2-ylprop-2-en-1-one.

Molecular Properties

• Compound Name: (Z)-1-[1-[7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-2-fluoro-3-pyridin-2-ylprop-2-en-1-one
• PubChem CID: 170449452
• Molecular Formula: C34H26F2N6O2
• Molecular Weight: 588.62 g/mol
• Exact Mass: 588.21
• IUPAC Name: (Z)-1-[1-[7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-2-fluoro-3-pyridin-2-ylprop-2-en-1-one
• SMILES: C#Cc1cccc2cccc(-c3ncc4c(N5CCC6CN(C(=O)/C(F)=C/c7ccccn7)CC65)nc(OC)nc4c3F)c12
• InChI: InChI=1S/C34H26F2N6O2/c1-3-20-8-6-9-21-10-7-12-24(28(20)21)30-29(36)31-25(17-38-30)32(40-34(39-31)44-2)42-15-13-22-18-41(19-27(22)42)33(43)26(35)16-23-11-4-5-14-37-23/h1,4-12,14,16-17,22,27H,13,15,18-19H2,2H3/b26-16-
• InChIKey: DVQYGDLOPPEFFJ-QQXSKIMKSA-N
• XLogP: 5.42
• TPSA: 84.34 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.62
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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-methoxypyrido[4,3-d]pyrimidin-4-yl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-2-fluoro-3-pyridin-2-ylprop-2-en-1-one?

The IUPAC name of (Z)-1-[1-[7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-2-fluoro-3-pyridin-2-ylprop-2-en-1-one (CID 170449452) is (Z)-1-[1-[7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-2-fluoro-3-pyridin-2-ylprop-2-en-1-one.

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

The canonical SMILES for (Z)-1-[1-[7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-2-fluoro-3-pyridin-2-ylprop-2-en-1-one is C#Cc1cccc2cccc(-c3ncc4c(N5CCC6CN(C(=O)/C(F)=C/c7ccccn7)CC65)nc(OC)nc4c3F)c12.

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

The InChIKey is DVQYGDLOPPEFFJ-QQXSKIMKSA-N. The full InChI is InChI=1S/C34H26F2N6O2/c1-3-20-8-6-9-21-10-7-12-24(28(20)21)30-29(36)31-25(17-38-30)32(40-34(39-31)44-2)42-15-13-22-18-41(19-27(22)42)33(43)26(35)16-23-11-4-5-14-37-23/h1,4-12,14,16-17,22,27H,13,15,18-19H2,2H3/b26-16-.

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

(Z)-1-[1-[7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-2-fluoro-3-pyridin-2-ylprop-2-en-1-one has a molecular weight of 588.62 g/mol, XLogP of 5.42, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-1-[1-[7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-2-fluoro-3-pyridin-2-ylprop-2-en-1-one is sourced from PubChem (CID 170449452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).