(7R)-2'-amino-3-[4-[[(3R)-6,6-difluoro-1-azaspiro[3.3]heptan-3-yl]oxy]-6-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile

C34H38F3N7O3 — CID 178044186

About (7R)-2'-amino-3-[4-[[(3R)-6,6-difluoro-1-azaspiro[3.3]heptan-3-yl]oxy]-6-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile

(7R)-2'-amino-3-[4-[[(3R)-6,6-difluoro-1-azaspiro[3.3]heptan-3-yl]oxy]-6-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile (PubChem CID 178044186) has the molecular formula C34H38F3N7O3 and a molecular weight of 649.72 g/mol. Its IUPAC name is (7R)-2'-amino-3-[4-[[(3R)-6,6-difluoro-1-azaspiro[3.3]heptan-3-yl]oxy]-6-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-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-[4-[[(3R)-6,6-difluoro-1-azaspiro[3.3]heptan-3-yl]oxy]-6-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile
• PubChem CID: 178044186
• Molecular Formula: C34H38F3N7O3
• Molecular Weight: 649.72 g/mol
• Exact Mass: 649.30
• IUPAC Name: (7R)-2'-amino-3-[4-[[(3R)-6,6-difluoro-1-azaspiro[3.3]heptan-3-yl]oxy]-6-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile
• SMILES: C[C@H](Oc1cc(O[C@@H]2CNC23CC(F)(F)C3)nc(-c2noc3c2CCC[C@@]32CCCc3ccc(N)c(C#N)c32)n1)[C@@H]1C[C@@H](F)CN1C
• InChI: InChI=1S/C34H38F3N7O3/c1-18(24-11-20(35)15-44(24)2)45-26-12-27(46-25-14-40-33(25)16-34(36,37)17-33)42-31(41-26)29-21-6-4-10-32(30(21)47-43-29)9-3-5-19-7-8-23(39)22(13-38)28(19)32/h7-8,12,18,20,24-25,40H,3-6,9-11,14-17,39H2,1-2H3/t18-,20+,24-,25+,32+/m0/s1
• InChIKey: PXSFASNETSAQFG-GZQFBZSQSA-N
• XLogP: 4.87
• TPSA: 135.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	649.72
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (7R)-2'-amino-3-[4-[[(3R)-6,6-difluoro-1-azaspiro[3.3]heptan-3-yl]oxy]-6-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-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-[4-[[(3R)-6,6-difluoro-1-azaspiro[3.3]heptan-3-yl]oxy]-6-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile (CID 178044186) is (7R)-2'-amino-3-[4-[[(3R)-6,6-difluoro-1-azaspiro[3.3]heptan-3-yl]oxy]-6-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-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-[4-[[(3R)-6,6-difluoro-1-azaspiro[3.3]heptan-3-yl]oxy]-6-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-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-[4-[[(3R)-6,6-difluoro-1-azaspiro[3.3]heptan-3-yl]oxy]-6-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile is C[C@H](Oc1cc(O[C@@H]2CNC23CC(F)(F)C3)nc(-c2noc3c2CCC[C@@]32CCCc3ccc(N)c(C#N)c32)n1)[C@@H]1C[C@@H](F)CN1C.

What is the InChIKey of (7R)-2'-amino-3-[4-[[(3R)-6,6-difluoro-1-azaspiro[3.3]heptan-3-yl]oxy]-6-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile?

The InChIKey is PXSFASNETSAQFG-GZQFBZSQSA-N. The full InChI is InChI=1S/C34H38F3N7O3/c1-18(24-11-20(35)15-44(24)2)45-26-12-27(46-25-14-40-33(25)16-34(36,37)17-33)42-31(41-26)29-21-6-4-10-32(30(21)47-43-29)9-3-5-19-7-8-23(39)22(13-38)28(19)32/h7-8,12,18,20,24-25,40H,3-6,9-11,14-17,39H2,1-2H3/t18-,20+,24-,25+,32+/m0/s1.

What are the key properties of (7R)-2'-amino-3-[4-[[(3R)-6,6-difluoro-1-azaspiro[3.3]heptan-3-yl]oxy]-6-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile?

(7R)-2'-amino-3-[4-[[(3R)-6,6-difluoro-1-azaspiro[3.3]heptan-3-yl]oxy]-6-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile has a molecular weight of 649.72 g/mol, XLogP of 4.87, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (7R)-2'-amino-3-[4-[[(3R)-6,6-difluoro-1-azaspiro[3.3]heptan-3-yl]oxy]-6-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile is sourced from PubChem (CID 178044186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).