(3S)-5-amino-3'-[4-(5,6-dihydro-4H-pyrrolo[3,4-c]pyrazol-2-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

C32H34FN9O2 — CID 178044184

About (3S)-5-amino-3'-[4-(5,6-dihydro-4H-pyrrolo[3,4-c]pyrazol-2-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-(5,6-dihydro-4H-pyrrolo[3,4-c]pyrazol-2-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 178044184) has the molecular formula C32H34FN9O2 and a molecular weight of 595.68 g/mol. Its IUPAC name is (3S)-5-amino-3'-[4-(5,6-dihydro-4H-pyrrolo[3,4-c]pyrazol-2-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-(5,6-dihydro-4H-pyrrolo[3,4-c]pyrazol-2-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: 178044184
• Molecular Formula: C32H34FN9O2
• Molecular Weight: 595.68 g/mol
• Exact Mass: 595.28
• IUPAC Name: (3S)-5-amino-3'-[4-(5,6-dihydro-4H-pyrrolo[3,4-c]pyrazol-2-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(-n2cc3c(n2)CNC3)nc(-c2noc3c2CCC[C@@]32CCc3ccc(N)c(C#N)c32)n1)[C@@H]1C[C@@H](F)CN1C
• InChI: InChI=1S/C32H34FN9O2/c1-17(25-10-20(33)16-41(25)2)43-27-11-26(42-15-19-13-36-14-24(19)39-42)37-31(38-27)29-21-4-3-8-32(30(21)44-40-29)9-7-18-5-6-23(35)22(12-34)28(18)32/h5-6,11,15,17,20,25,36H,3-4,7-10,13-14,16,35H2,1-2H3/t17-,20+,25-,32-/m0/s1
• InChIKey: UHMMILBFYMGNCN-HTBOYIHSSA-N
• XLogP: 3.75
• TPSA: 143.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.68
LogP ≤ 5	3.75
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-(5,6-dihydro-4H-pyrrolo[3,4-c]pyrazol-2-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-(5,6-dihydro-4H-pyrrolo[3,4-c]pyrazol-2-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 178044184) is (3S)-5-amino-3'-[4-(5,6-dihydro-4H-pyrrolo[3,4-c]pyrazol-2-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-(5,6-dihydro-4H-pyrrolo[3,4-c]pyrazol-2-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-(5,6-dihydro-4H-pyrrolo[3,4-c]pyrazol-2-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(-n2cc3c(n2)CNC3)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-(5,6-dihydro-4H-pyrrolo[3,4-c]pyrazol-2-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 UHMMILBFYMGNCN-HTBOYIHSSA-N. The full InChI is InChI=1S/C32H34FN9O2/c1-17(25-10-20(33)16-41(25)2)43-27-11-26(42-15-19-13-36-14-24(19)39-42)37-31(38-27)29-21-4-3-8-32(30(21)44-40-29)9-7-18-5-6-23(35)22(12-34)28(18)32/h5-6,11,15,17,20,25,36H,3-4,7-10,13-14,16,35H2,1-2H3/t17-,20+,25-,32-/m0/s1.

What are the key properties of (3S)-5-amino-3'-[4-(5,6-dihydro-4H-pyrrolo[3,4-c]pyrazol-2-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-(5,6-dihydro-4H-pyrrolo[3,4-c]pyrazol-2-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 595.68 g/mol, XLogP of 3.75, 5 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-(5,6-dihydro-4H-pyrrolo[3,4-c]pyrazol-2-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 178044184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).