(3S)-5-amino-3'-[4-(4,7-diazaspiro[2.5]octan-7-yl)-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

C33H39FN8O2 — CID 178044196

About (3S)-5-amino-3'-[4-(4,7-diazaspiro[2.5]octan-7-yl)-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-(4,7-diazaspiro[2.5]octan-7-yl)-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 178044196) has the molecular formula C33H39FN8O2 and a molecular weight of 598.73 g/mol. Its IUPAC name is (3S)-5-amino-3'-[4-(4,7-diazaspiro[2.5]octan-7-yl)-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-(4,7-diazaspiro[2.5]octan-7-yl)-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: 178044196
• Molecular Formula: C33H39FN8O2
• Molecular Weight: 598.73 g/mol
• Exact Mass: 598.32
• IUPAC Name: (3S)-5-amino-3'-[4-(4,7-diazaspiro[2.5]octan-7-yl)-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(N2CCNC3(CC3)C2)nc(-c2noc3c2CCC[C@@]32CCc3ccc(N)c(C#N)c32)n1)[C@@H]1C[C@@H](F)CN1C
• InChI: InChI=1S/C33H39FN8O2/c1-19(25-14-21(34)17-41(25)2)43-27-15-26(42-13-12-37-32(18-42)10-11-32)38-31(39-27)29-22-4-3-8-33(30(22)44-40-29)9-7-20-5-6-24(36)23(16-35)28(20)33/h5-6,15,19,21,25,37H,3-4,7-14,17-18,36H2,1-2H3/t19-,21+,25-,33-/m0/s1
• InChIKey: NSHUFKJNYHHYOW-YEZCFNMKSA-N
• XLogP: 3.91
• TPSA: 129.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	598.73
LogP ≤ 5	3.91
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-(4,7-diazaspiro[2.5]octan-7-yl)-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-(4,7-diazaspiro[2.5]octan-7-yl)-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 178044196) is (3S)-5-amino-3'-[4-(4,7-diazaspiro[2.5]octan-7-yl)-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-(4,7-diazaspiro[2.5]octan-7-yl)-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-(4,7-diazaspiro[2.5]octan-7-yl)-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(N2CCNC3(CC3)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-(4,7-diazaspiro[2.5]octan-7-yl)-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 NSHUFKJNYHHYOW-YEZCFNMKSA-N. The full InChI is InChI=1S/C33H39FN8O2/c1-19(25-14-21(34)17-41(25)2)43-27-15-26(42-13-12-37-32(18-42)10-11-32)38-31(39-27)29-22-4-3-8-33(30(22)44-40-29)9-7-20-5-6-24(36)23(16-35)28(20)33/h5-6,15,19,21,25,37H,3-4,7-14,17-18,36H2,1-2H3/t19-,21+,25-,33-/m0/s1.

What are the key properties of (3S)-5-amino-3'-[4-(4,7-diazaspiro[2.5]octan-7-yl)-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-(4,7-diazaspiro[2.5]octan-7-yl)-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 598.73 g/mol, XLogP of 3.91, 5 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-(4,7-diazaspiro[2.5]octan-7-yl)-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 178044196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).