(3S)-5-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[1,2-dihydroindene-3,7'-5,6-dihydro-4H-1,2-benzoxazole]-4-carbonitrile

C34H39F2N7O4 — CID 178044145

About (3S)-5-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[1,2-dihydroindene-3,7'-5,6-dihydro-4H-1,2-benzoxazole]-4-carbonitrile

(3S)-5-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[1,2-dihydroindene-3,7'-5,6-dihydro-4H-1,2-benzoxazole]-4-carbonitrile (PubChem CID 178044145) has the molecular formula C34H39F2N7O4 and a molecular weight of 647.73 g/mol. Its IUPAC name is (3S)-5-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[1,2-dihydroindene-3,7'-5,6-dihydro-4H-1,2-benzoxazole]-4-carbonitrile.

Molecular Properties

• Compound Name: (3S)-5-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[1,2-dihydroindene-3,7'-5,6-dihydro-4H-1,2-benzoxazole]-4-carbonitrile
• PubChem CID: 178044145
• Molecular Formula: C34H39F2N7O4
• Molecular Weight: 647.73 g/mol
• Exact Mass: 647.30
• IUPAC Name: (3S)-5-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[1,2-dihydroindene-3,7'-5,6-dihydro-4H-1,2-benzoxazole]-4-carbonitrile
• SMILES: CO[C@@H]1C[C@@H]([C@H](C)Oc2cc(O[C@@H]3CNC34CC(F)(F)C4)nc(-c3noc4c3CCC[C@@]43CCc4ccc(N)c(C#N)c43)n2)N(C)C1
• InChI: InChI=1S/C34H39F2N7O4/c1-18(24-11-20(44-3)15-43(24)2)45-26-12-27(46-25-14-39-33(25)16-34(35,36)17-33)41-31(40-26)29-21-5-4-9-32(30(21)47-42-29)10-8-19-6-7-23(38)22(13-37)28(19)32/h6-7,12,18,20,24-25,39H,4-5,8-11,14-17,38H2,1-3H3/t18-,20+,24-,25+,32-/m0/s1
• InChIKey: UAAPGCNKEAFWMT-LXEDDCEGSA-N
• XLogP: 4.16
• TPSA: 144.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.73
LogP ≤ 5	4.16
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 (3S)-5-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[1,2-dihydroindene-3,7'-5,6-dihydro-4H-1,2-benzoxazole]-4-carbonitrile?

The IUPAC name of (3S)-5-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[1,2-dihydroindene-3,7'-5,6-dihydro-4H-1,2-benzoxazole]-4-carbonitrile (CID 178044145) is (3S)-5-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[1,2-dihydroindene-3,7'-5,6-dihydro-4H-1,2-benzoxazole]-4-carbonitrile.

What is the SMILES notation for (3S)-5-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[1,2-dihydroindene-3,7'-5,6-dihydro-4H-1,2-benzoxazole]-4-carbonitrile?

The canonical SMILES for (3S)-5-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[1,2-dihydroindene-3,7'-5,6-dihydro-4H-1,2-benzoxazole]-4-carbonitrile is CO[C@@H]1C[C@@H]([C@H](C)Oc2cc(O[C@@H]3CNC34CC(F)(F)C4)nc(-c3noc4c3CCC[C@@]43CCc4ccc(N)c(C#N)c43)n2)N(C)C1.

What is the InChIKey of (3S)-5-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[1,2-dihydroindene-3,7'-5,6-dihydro-4H-1,2-benzoxazole]-4-carbonitrile?

The InChIKey is UAAPGCNKEAFWMT-LXEDDCEGSA-N. The full InChI is InChI=1S/C34H39F2N7O4/c1-18(24-11-20(44-3)15-43(24)2)45-26-12-27(46-25-14-39-33(25)16-34(35,36)17-33)41-31(40-26)29-21-5-4-9-32(30(21)47-42-29)10-8-19-6-7-23(38)22(13-37)28(19)32/h6-7,12,18,20,24-25,39H,4-5,8-11,14-17,38H2,1-3H3/t18-,20+,24-,25+,32-/m0/s1.

What are the key properties of (3S)-5-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[1,2-dihydroindene-3,7'-5,6-dihydro-4H-1,2-benzoxazole]-4-carbonitrile?

(3S)-5-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[1,2-dihydroindene-3,7'-5,6-dihydro-4H-1,2-benzoxazole]-4-carbonitrile has a molecular weight of 647.73 g/mol, XLogP of 4.16, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-5-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[1,2-dihydroindene-3,7'-5,6-dihydro-4H-1,2-benzoxazole]-4-carbonitrile is sourced from PubChem (CID 178044145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).