3-[5-[4-[[2-[[3-amino-4-[(Z)-2-amino-2-(3-fluoro-2-hydroxyphenyl)ethenyl]-1,2,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]oxy]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;difluoromethane

C43H50F3N9O5 — CID 177021500

About 3-[5-[4-[[2-[[3-amino-4-[(Z)-2-amino-2-(3-fluoro-2-hydroxyphenyl)ethenyl]-1,2,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]oxy]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;difluoromethane

3-[5-[4-[[2-[[3-amino-4-[(Z)-2-amino-2-(3-fluoro-2-hydroxyphenyl)ethenyl]-1,2,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]oxy]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;difluoromethane (PubChem CID 177021500) has the molecular formula C43H50F3N9O5 and a molecular weight of 829.93 g/mol. Its IUPAC name is 3-[5-[4-[[2-[[3-amino-4-[(Z)-2-amino-2-(3-fluoro-2-hydroxyphenyl)ethenyl]-1,2,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]oxy]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;difluoromethane.

Molecular Properties

• Compound Name: 3-[5-[4-[[2-[[3-amino-4-[(Z)-2-amino-2-(3-fluoro-2-hydroxyphenyl)ethenyl]-1,2,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]oxy]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;difluoromethane
• PubChem CID: 177021500
• Molecular Formula: C43H50F3N9O5
• Molecular Weight: 829.93 g/mol
• Exact Mass: 829.39
• IUPAC Name: 3-[5-[4-[[2-[[3-amino-4-[(Z)-2-amino-2-(3-fluoro-2-hydroxyphenyl)ethenyl]-1,2,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]oxy]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;difluoromethane
• SMILES: FCF.NC1=C(/C=C(\N)c2cccc(F)c2O)N2CC(Oc3ccc4c(n3)CCN(CC3CCN(c5ccc6c(c5)C(=O)N(C5CCC(=O)NC5=O)C6)CC3)C4)CC2CN1
• InChI: InChI=1S/C42H48FN9O5.CH2F2/c43-32-3-1-2-30(39(32)54)33(44)18-36-40(45)46-19-28-16-29(23-51(28)36)57-38-9-5-26-21-49(13-12-34(26)47-38)20-24-10-14-50(15-11-24)27-6-4-25-22-52(42(56)31(25)17-27)35-7-8-37(53)48-41(35)55;2-1-3/h1-6,9,17-18,24,28-29,35,46,54H,7-8,10-16,19-23,44-45H2,(H,48,53,55);1H2/b33-18-
• InChIKey: DTTNBWKUBIHPTN-OAKTXRMJSA-N
• XLogP: 3.40
• TPSA: 182.62 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	829.93
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[5-[4-[[2-[[3-amino-4-[(Z)-2-amino-2-(3-fluoro-2-hydroxyphenyl)ethenyl]-1,2,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]oxy]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;difluoromethane?

The IUPAC name of 3-[5-[4-[[2-[[3-amino-4-[(Z)-2-amino-2-(3-fluoro-2-hydroxyphenyl)ethenyl]-1,2,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]oxy]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;difluoromethane (CID 177021500) is 3-[5-[4-[[2-[[3-amino-4-[(Z)-2-amino-2-(3-fluoro-2-hydroxyphenyl)ethenyl]-1,2,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]oxy]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;difluoromethane.

What is the SMILES notation for 3-[5-[4-[[2-[[3-amino-4-[(Z)-2-amino-2-(3-fluoro-2-hydroxyphenyl)ethenyl]-1,2,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]oxy]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;difluoromethane?

The canonical SMILES for 3-[5-[4-[[2-[[3-amino-4-[(Z)-2-amino-2-(3-fluoro-2-hydroxyphenyl)ethenyl]-1,2,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]oxy]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;difluoromethane is FCF.NC1=C(/C=C(\N)c2cccc(F)c2O)N2CC(Oc3ccc4c(n3)CCN(CC3CCN(c5ccc6c(c5)C(=O)N(C5CCC(=O)NC5=O)C6)CC3)C4)CC2CN1.

What is the InChIKey of 3-[5-[4-[[2-[[3-amino-4-[(Z)-2-amino-2-(3-fluoro-2-hydroxyphenyl)ethenyl]-1,2,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]oxy]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;difluoromethane?

The InChIKey is DTTNBWKUBIHPTN-OAKTXRMJSA-N. The full InChI is InChI=1S/C42H48FN9O5.CH2F2/c43-32-3-1-2-30(39(32)54)33(44)18-36-40(45)46-19-28-16-29(23-51(28)36)57-38-9-5-26-21-49(13-12-34(26)47-38)20-24-10-14-50(15-11-24)27-6-4-25-22-52(42(56)31(25)17-27)35-7-8-37(53)48-41(35)55;2-1-3/h1-6,9,17-18,24,28-29,35,46,54H,7-8,10-16,19-23,44-45H2,(H,48,53,55);1H2/b33-18-;.

What are the key properties of 3-[5-[4-[[2-[[3-amino-4-[(Z)-2-amino-2-(3-fluoro-2-hydroxyphenyl)ethenyl]-1,2,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]oxy]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;difluoromethane?

3-[5-[4-[[2-[[3-amino-4-[(Z)-2-amino-2-(3-fluoro-2-hydroxyphenyl)ethenyl]-1,2,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]oxy]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;difluoromethane has a molecular weight of 829.93 g/mol, XLogP of 3.40, 8 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[4-[[2-[[3-amino-4-[(Z)-2-amino-2-(3-fluoro-2-hydroxyphenyl)ethenyl]-1,2,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]oxy]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;difluoromethane is sourced from PubChem (CID 177021500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).