(3S)-5-amino-3'-[1-[(3R)-6,6-difluoro-1-azaspiro[3.3]heptan-3-yl]-4-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]pyrazolo[4,3-c]pyridin-6-yl]spiro[1,2-dihydroindene-3,7'-5,6-dihydro-4H-1,2-benzoxazole]-4-carbonitrile

C35H37F3N8O2 — CID 178044790

About (3S)-5-amino-3'-[1-[(3R)-6,6-difluoro-1-azaspiro[3.3]heptan-3-yl]-4-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]pyrazolo[4,3-c]pyridin-6-yl]spiro[1,2-dihydroindene-3,7'-5,6-dihydro-4H-1,2-benzoxazole]-4-carbonitrile

(3S)-5-amino-3'-[1-[(3R)-6,6-difluoro-1-azaspiro[3.3]heptan-3-yl]-4-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]pyrazolo[4,3-c]pyridin-6-yl]spiro[1,2-dihydroindene-3,7'-5,6-dihydro-4H-1,2-benzoxazole]-4-carbonitrile (PubChem CID 178044790) has the molecular formula C35H37F3N8O2 and a molecular weight of 658.73 g/mol. Its IUPAC name is (3S)-5-amino-3'-[1-[(3R)-6,6-difluoro-1-azaspiro[3.3]heptan-3-yl]-4-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]pyrazolo[4,3-c]pyridin-6-yl]spiro[1,2-dihydroindene-3,7'-5,6-dihydro-4H-1,2-benzoxazole]-4-carbonitrile.

Molecular Properties

• Compound Name: (3S)-5-amino-3'-[1-[(3R)-6,6-difluoro-1-azaspiro[3.3]heptan-3-yl]-4-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]pyrazolo[4,3-c]pyridin-6-yl]spiro[1,2-dihydroindene-3,7'-5,6-dihydro-4H-1,2-benzoxazole]-4-carbonitrile
• PubChem CID: 178044790
• Molecular Formula: C35H37F3N8O2
• Molecular Weight: 658.73 g/mol
• Exact Mass: 658.30
• IUPAC Name: (3S)-5-amino-3'-[1-[(3R)-6,6-difluoro-1-azaspiro[3.3]heptan-3-yl]-4-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]pyrazolo[4,3-c]pyridin-6-yl]spiro[1,2-dihydroindene-3,7'-5,6-dihydro-4H-1,2-benzoxazole]-4-carbonitrile
• SMILES: C[C@H](Oc1nc(-c2noc3c2CCC[C@@]32CCc3ccc(N)c(C#N)c32)cc2c1cnn2[C@@H]1CNC12CC(F)(F)C2)[C@@H]1C[C@@H](F)CN1C
• InChI: InChI=1S/C35H37F3N8O2/c1-18(26-10-20(36)15-45(26)2)47-32-23-13-42-46(28-14-41-34(28)16-35(37,38)17-34)27(23)11-25(43-32)30-21-4-3-8-33(31(21)48-44-30)9-7-19-5-6-24(40)22(12-39)29(19)33/h5-6,11,13,18,20,26,28,41H,3-4,7-10,14-17,40H2,1-2H3/t18-,20+,26-,28+,33-/m0/s1
• InChIKey: BSWJWUFHAOMUOZ-BRUXEVEESA-N
• XLogP: 5.23
• TPSA: 131.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.73
LogP ≤ 5	5.23
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'-[1-[(3R)-6,6-difluoro-1-azaspiro[3.3]heptan-3-yl]-4-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]pyrazolo[4,3-c]pyridin-6-yl]spiro[1,2-dihydroindene-3,7'-5,6-dihydro-4H-1,2-benzoxazole]-4-carbonitrile?

The IUPAC name of (3S)-5-amino-3'-[1-[(3R)-6,6-difluoro-1-azaspiro[3.3]heptan-3-yl]-4-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]pyrazolo[4,3-c]pyridin-6-yl]spiro[1,2-dihydroindene-3,7'-5,6-dihydro-4H-1,2-benzoxazole]-4-carbonitrile (CID 178044790) is (3S)-5-amino-3'-[1-[(3R)-6,6-difluoro-1-azaspiro[3.3]heptan-3-yl]-4-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]pyrazolo[4,3-c]pyridin-6-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'-[1-[(3R)-6,6-difluoro-1-azaspiro[3.3]heptan-3-yl]-4-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]pyrazolo[4,3-c]pyridin-6-yl]spiro[1,2-dihydroindene-3,7'-5,6-dihydro-4H-1,2-benzoxazole]-4-carbonitrile?

The canonical SMILES for (3S)-5-amino-3'-[1-[(3R)-6,6-difluoro-1-azaspiro[3.3]heptan-3-yl]-4-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]pyrazolo[4,3-c]pyridin-6-yl]spiro[1,2-dihydroindene-3,7'-5,6-dihydro-4H-1,2-benzoxazole]-4-carbonitrile is C[C@H](Oc1nc(-c2noc3c2CCC[C@@]32CCc3ccc(N)c(C#N)c32)cc2c1cnn2[C@@H]1CNC12CC(F)(F)C2)[C@@H]1C[C@@H](F)CN1C.

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

The InChIKey is BSWJWUFHAOMUOZ-BRUXEVEESA-N. The full InChI is InChI=1S/C35H37F3N8O2/c1-18(26-10-20(36)15-45(26)2)47-32-23-13-42-46(28-14-41-34(28)16-35(37,38)17-34)27(23)11-25(43-32)30-21-4-3-8-33(31(21)48-44-30)9-7-19-5-6-24(40)22(12-39)29(19)33/h5-6,11,13,18,20,26,28,41H,3-4,7-10,14-17,40H2,1-2H3/t18-,20+,26-,28+,33-/m0/s1.

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

(3S)-5-amino-3'-[1-[(3R)-6,6-difluoro-1-azaspiro[3.3]heptan-3-yl]-4-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]pyrazolo[4,3-c]pyridin-6-yl]spiro[1,2-dihydroindene-3,7'-5,6-dihydro-4H-1,2-benzoxazole]-4-carbonitrile has a molecular weight of 658.73 g/mol, XLogP of 5.23, 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'-[1-[(3R)-6,6-difluoro-1-azaspiro[3.3]heptan-3-yl]-4-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]pyrazolo[4,3-c]pyridin-6-yl]spiro[1,2-dihydroindene-3,7'-5,6-dihydro-4H-1,2-benzoxazole]-4-carbonitrile is sourced from PubChem (CID 178044790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).