(7R)-2'-amino-3-[(1E)-1-[(5,5-difluoropiperidin-3-yl)methylidene]-4-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]pyrazolo[5,4-d]pyrimidin-1-ium-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile

C35H39F3N9O2+ — CID 178044591

About (7R)-2'-amino-3-[(1E)-1-[(5,5-difluoropiperidin-3-yl)methylidene]-4-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]pyrazolo[5,4-d]pyrimidin-1-ium-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile

(7R)-2'-amino-3-[(1E)-1-[(5,5-difluoropiperidin-3-yl)methylidene]-4-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]pyrazolo[5,4-d]pyrimidin-1-ium-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile (PubChem CID 178044591) has the molecular formula C35H39F3N9O2+ and a molecular weight of 674.75 g/mol. Its IUPAC name is (7R)-2'-amino-3-[(1E)-1-[(5,5-difluoropiperidin-3-yl)methylidene]-4-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]pyrazolo[5,4-d]pyrimidin-1-ium-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile.

Molecular Properties

• Compound Name: (7R)-2'-amino-3-[(1E)-1-[(5,5-difluoropiperidin-3-yl)methylidene]-4-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]pyrazolo[5,4-d]pyrimidin-1-ium-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile
• PubChem CID: 178044591
• Molecular Formula: C35H39F3N9O2+
• Molecular Weight: 674.75 g/mol
• Exact Mass: 674.32
• IUPAC Name: (7R)-2'-amino-3-[(1E)-1-[(5,5-difluoropiperidin-3-yl)methylidene]-4-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]pyrazolo[5,4-d]pyrimidin-1-ium-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile
• SMILES: C[C@H](Oc1nc(-c2noc3c2CCC[C@@]32CCCc3ccc(N)c(C#N)c32)nc2c1C=N/[N+]2=C/C1CNCC(F)(F)C1)[C@@H]1C[C@@H](F)CN1C
• InChI: InChI=1S/C35H39F3N9O2/c1-19(27-11-22(36)17-46(27)2)48-33-25-15-42-47(16-20-12-35(37,38)18-41-14-20)32(25)43-31(44-33)29-23-6-4-10-34(30(23)49-45-29)9-3-5-21-7-8-26(40)24(13-39)28(21)34/h7-8,15-16,19-20,22,27,41H,3-6,9-12,14,17-18,40H2,1-2H3/q+1/b47-16+/t19-,20?,22+,27-,34+/m0/s1
• InChIKey: HRWWCWSDAWCWAP-CUYKISQMSA-N
• XLogP: 4.66
• TPSA: 141.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	674.75
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (7R)-2'-amino-3-[(1E)-1-[(5,5-difluoropiperidin-3-yl)methylidene]-4-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]pyrazolo[5,4-d]pyrimidin-1-ium-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile?

The IUPAC name of (7R)-2'-amino-3-[(1E)-1-[(5,5-difluoropiperidin-3-yl)methylidene]-4-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]pyrazolo[5,4-d]pyrimidin-1-ium-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile (CID 178044591) is (7R)-2'-amino-3-[(1E)-1-[(5,5-difluoropiperidin-3-yl)methylidene]-4-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]pyrazolo[5,4-d]pyrimidin-1-ium-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile.

What is the SMILES notation for (7R)-2'-amino-3-[(1E)-1-[(5,5-difluoropiperidin-3-yl)methylidene]-4-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]pyrazolo[5,4-d]pyrimidin-1-ium-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile?

The canonical SMILES for (7R)-2'-amino-3-[(1E)-1-[(5,5-difluoropiperidin-3-yl)methylidene]-4-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]pyrazolo[5,4-d]pyrimidin-1-ium-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile is C[C@H](Oc1nc(-c2noc3c2CCC[C@@]32CCCc3ccc(N)c(C#N)c32)nc2c1C=N/[N+]2=C/C1CNCC(F)(F)C1)[C@@H]1C[C@@H](F)CN1C.

What is the InChIKey of (7R)-2'-amino-3-[(1E)-1-[(5,5-difluoropiperidin-3-yl)methylidene]-4-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]pyrazolo[5,4-d]pyrimidin-1-ium-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile?

The InChIKey is HRWWCWSDAWCWAP-CUYKISQMSA-N. The full InChI is InChI=1S/C35H39F3N9O2/c1-19(27-11-22(36)17-46(27)2)48-33-25-15-42-47(16-20-12-35(37,38)18-41-14-20)32(25)43-31(44-33)29-23-6-4-10-34(30(23)49-45-29)9-3-5-21-7-8-26(40)24(13-39)28(21)34/h7-8,15-16,19-20,22,27,41H,3-6,9-12,14,17-18,40H2,1-2H3/q+1/b47-16+/t19-,20?,22+,27-,34+/m0/s1.

What are the key properties of (7R)-2'-amino-3-[(1E)-1-[(5,5-difluoropiperidin-3-yl)methylidene]-4-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]pyrazolo[5,4-d]pyrimidin-1-ium-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile?

(7R)-2'-amino-3-[(1E)-1-[(5,5-difluoropiperidin-3-yl)methylidene]-4-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]pyrazolo[5,4-d]pyrimidin-1-ium-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile has a molecular weight of 674.75 g/mol, XLogP of 4.66, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (7R)-2'-amino-3-[(1E)-1-[(5,5-difluoropiperidin-3-yl)methylidene]-4-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]pyrazolo[5,4-d]pyrimidin-1-ium-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile is sourced from PubChem (CID 178044591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).