(3S)-5-amino-3'-[4-[(3S)-5,5-difluoropiperidin-3-yl]oxy-6-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]spiro[1,2-dihydroindene-3,7'-5,6-dihydro-4H-1,2-benzoxazole]-4-carbonitrile

C32H36F3N7O3 — CID 178044119

About (3S)-5-amino-3'-[4-[(3S)-5,5-difluoropiperidin-3-yl]oxy-6-[(1S)-1-[(2S,4R)-4-fluoro-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-[(3S)-5,5-difluoropiperidin-3-yl]oxy-6-[(1S)-1-[(2S,4R)-4-fluoro-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 178044119) has the molecular formula C32H36F3N7O3 and a molecular weight of 623.68 g/mol. Its IUPAC name is (3S)-5-amino-3'-[4-[(3S)-5,5-difluoropiperidin-3-yl]oxy-6-[(1S)-1-[(2S,4R)-4-fluoro-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-[(3S)-5,5-difluoropiperidin-3-yl]oxy-6-[(1S)-1-[(2S,4R)-4-fluoro-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: 178044119
• Molecular Formula: C32H36F3N7O3
• Molecular Weight: 623.68 g/mol
• Exact Mass: 623.28
• IUPAC Name: (3S)-5-amino-3'-[4-[(3S)-5,5-difluoropiperidin-3-yl]oxy-6-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]spiro[1,2-dihydroindene-3,7'-5,6-dihydro-4H-1,2-benzoxazole]-4-carbonitrile
• SMILES: C[C@H](Oc1cc(O[C@@H]2CNCC(F)(F)C2)nc(-c2noc3c2CCC[C@@]32CCc3ccc(N)c(C#N)c32)n1)[C@@H]1C[C@@H](F)CN1C
• InChI: InChI=1S/C32H36F3N7O3/c1-17(24-10-19(33)15-42(24)2)43-25-11-26(44-20-12-32(34,35)16-38-14-20)40-30(39-25)28-21-4-3-8-31(29(21)45-41-28)9-7-18-5-6-23(37)22(13-36)27(18)31/h5-6,11,17,19-20,24,38H,3-4,7-10,12,14-16,37H2,1-2H3/t17-,19+,20-,24-,31-/m0/s1
• InChIKey: BGYADZKMOHLCQV-QKXUADSOSA-N
• XLogP: 4.34
• TPSA: 135.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	623.68
LogP ≤ 5	4.34
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 (3S)-5-amino-3'-[4-[(3S)-5,5-difluoropiperidin-3-yl]oxy-6-[(1S)-1-[(2S,4R)-4-fluoro-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-[(3S)-5,5-difluoropiperidin-3-yl]oxy-6-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]spiro[1,2-dihydroindene-3,7'-5,6-dihydro-4H-1,2-benzoxazole]-4-carbonitrile (CID 178044119) is (3S)-5-amino-3'-[4-[(3S)-5,5-difluoropiperidin-3-yl]oxy-6-[(1S)-1-[(2S,4R)-4-fluoro-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-[(3S)-5,5-difluoropiperidin-3-yl]oxy-6-[(1S)-1-[(2S,4R)-4-fluoro-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-[(3S)-5,5-difluoropiperidin-3-yl]oxy-6-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]spiro[1,2-dihydroindene-3,7'-5,6-dihydro-4H-1,2-benzoxazole]-4-carbonitrile is C[C@H](Oc1cc(O[C@@H]2CNCC(F)(F)C2)nc(-c2noc3c2CCC[C@@]32CCc3ccc(N)c(C#N)c32)n1)[C@@H]1C[C@@H](F)CN1C.

What is the InChIKey of (3S)-5-amino-3'-[4-[(3S)-5,5-difluoropiperidin-3-yl]oxy-6-[(1S)-1-[(2S,4R)-4-fluoro-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 BGYADZKMOHLCQV-QKXUADSOSA-N. The full InChI is InChI=1S/C32H36F3N7O3/c1-17(24-10-19(33)15-42(24)2)43-25-11-26(44-20-12-32(34,35)16-38-14-20)40-30(39-25)28-21-4-3-8-31(29(21)45-41-28)9-7-18-5-6-23(37)22(13-36)27(18)31/h5-6,11,17,19-20,24,38H,3-4,7-10,12,14-16,37H2,1-2H3/t17-,19+,20-,24-,31-/m0/s1.

What are the key properties of (3S)-5-amino-3'-[4-[(3S)-5,5-difluoropiperidin-3-yl]oxy-6-[(1S)-1-[(2S,4R)-4-fluoro-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-[(3S)-5,5-difluoropiperidin-3-yl]oxy-6-[(1S)-1-[(2S,4R)-4-fluoro-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 623.68 g/mol, XLogP of 4.34, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-5-amino-3'-[4-[(3S)-5,5-difluoropiperidin-3-yl]oxy-6-[(1S)-1-[(2S,4R)-4-fluoro-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 178044119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).