(7R)-2'-amino-3-[4-[[(3R)-6,6-difluoro-1-azaspiro[3.3]heptan-3-yl]oxy]-6-[(1S)-1-[(2S,4R)-4-methoxy-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

C35H41F2N7O4 — CID 178044158

About (7R)-2'-amino-3-[4-[[(3R)-6,6-difluoro-1-azaspiro[3.3]heptan-3-yl]oxy]-6-[(1S)-1-[(2S,4R)-4-methoxy-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-methoxy-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 178044158) has the molecular formula C35H41F2N7O4 and a molecular weight of 661.75 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-methoxy-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-methoxy-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: 178044158
• Molecular Formula: C35H41F2N7O4
• Molecular Weight: 661.75 g/mol
• Exact Mass: 661.32
• 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-methoxy-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: CO[C@@H]1C[C@@H]([C@H](C)Oc2cc(O[C@@H]3CNC34CC(F)(F)C4)nc(-c3noc4c3CCC[C@@]43CCCc4ccc(N)c(C#N)c43)n2)N(C)C1
• InChI: InChI=1S/C35H41F2N7O4/c1-19(25-12-21(45-3)16-44(25)2)46-27-13-28(47-26-15-40-34(26)17-35(36,37)18-34)42-32(41-27)30-22-7-5-11-33(31(22)48-43-30)10-4-6-20-8-9-24(39)23(14-38)29(20)33/h8-9,13,19,21,25-26,40H,4-7,10-12,15-18,39H2,1-3H3/t19-,21+,25-,26+,33+/m0/s1
• InChIKey: BBBKVPNBLJLFIU-YSLPVWQFSA-N
• XLogP: 4.55
• TPSA: 144.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.75
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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-methoxy-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-methoxy-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 178044158) is (7R)-2'-amino-3-[4-[[(3R)-6,6-difluoro-1-azaspiro[3.3]heptan-3-yl]oxy]-6-[(1S)-1-[(2S,4R)-4-methoxy-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-methoxy-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-methoxy-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 CO[C@@H]1C[C@@H]([C@H](C)Oc2cc(O[C@@H]3CNC34CC(F)(F)C4)nc(-c3noc4c3CCC[C@@]43CCCc4ccc(N)c(C#N)c43)n2)N(C)C1.

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-methoxy-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 BBBKVPNBLJLFIU-YSLPVWQFSA-N. The full InChI is InChI=1S/C35H41F2N7O4/c1-19(25-12-21(45-3)16-44(25)2)46-27-13-28(47-26-15-40-34(26)17-35(36,37)18-34)42-32(41-27)30-22-7-5-11-33(31(22)48-43-30)10-4-6-20-8-9-24(39)23(14-38)29(20)33/h8-9,13,19,21,25-26,40H,4-7,10-12,15-18,39H2,1-3H3/t19-,21+,25-,26+,33+/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-methoxy-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-methoxy-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 661.75 g/mol, XLogP of 4.55, 7 rotatable bonds, 2 hydrogen bond donors, and 11 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-methoxy-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 178044158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).