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

C32H38FN7O2 — CID 178044214

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

(3S)-5-amino-3'-[4-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-6-[(3S)-1-methylpyrrolidin-3-yl]pyrimidin-2-yl]spiro[1,2-dihydroindene-3,7'-5,6-dihydro-4H-1,2-benzoxazole]-4-carbonitrile (PubChem CID 178044214) has the molecular formula C32H38FN7O2 and a molecular weight of 571.70 g/mol. Its IUPAC name is (3S)-5-amino-3'-[4-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-6-[(3S)-1-methylpyrrolidin-3-yl]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-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-6-[(3S)-1-methylpyrrolidin-3-yl]pyrimidin-2-yl]spiro[1,2-dihydroindene-3,7'-5,6-dihydro-4H-1,2-benzoxazole]-4-carbonitrile
• PubChem CID: 178044214
• Molecular Formula: C32H38FN7O2
• Molecular Weight: 571.70 g/mol
• Exact Mass: 571.31
• IUPAC Name: (3S)-5-amino-3'-[4-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-6-[(3S)-1-methylpyrrolidin-3-yl]pyrimidin-2-yl]spiro[1,2-dihydroindene-3,7'-5,6-dihydro-4H-1,2-benzoxazole]-4-carbonitrile
• SMILES: C[C@H](Oc1cc([C@H]2CCN(C)C2)nc(-c2noc3c2CCC[C@@]32CCc3ccc(N)c(C#N)c32)n1)[C@@H]1C[C@@H](F)CN1C
• InChI: InChI=1S/C32H38FN7O2/c1-18(26-13-21(33)17-40(26)3)41-27-14-25(20-9-12-39(2)16-20)36-31(37-27)29-22-5-4-10-32(30(22)42-38-29)11-8-19-6-7-24(35)23(15-34)28(19)32/h6-7,14,18,20-21,26H,4-5,8-13,16-17,35H2,1-3H3/t18-,20-,21+,26-,32-/m0/s1
• InChIKey: WKCXNIFQDNMGFB-SZRONWSFSA-N
• XLogP: 4.38
• TPSA: 117.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.70
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-6-[(3S)-1-methylpyrrolidin-3-yl]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-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-6-[(3S)-1-methylpyrrolidin-3-yl]pyrimidin-2-yl]spiro[1,2-dihydroindene-3,7'-5,6-dihydro-4H-1,2-benzoxazole]-4-carbonitrile (CID 178044214) is (3S)-5-amino-3'-[4-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-6-[(3S)-1-methylpyrrolidin-3-yl]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-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-6-[(3S)-1-methylpyrrolidin-3-yl]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-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-6-[(3S)-1-methylpyrrolidin-3-yl]pyrimidin-2-yl]spiro[1,2-dihydroindene-3,7'-5,6-dihydro-4H-1,2-benzoxazole]-4-carbonitrile is C[C@H](Oc1cc([C@H]2CCN(C)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-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-6-[(3S)-1-methylpyrrolidin-3-yl]pyrimidin-2-yl]spiro[1,2-dihydroindene-3,7'-5,6-dihydro-4H-1,2-benzoxazole]-4-carbonitrile?

The InChIKey is WKCXNIFQDNMGFB-SZRONWSFSA-N. The full InChI is InChI=1S/C32H38FN7O2/c1-18(26-13-21(33)17-40(26)3)41-27-14-25(20-9-12-39(2)16-20)36-31(37-27)29-22-5-4-10-32(30(22)42-38-29)11-8-19-6-7-24(35)23(15-34)28(19)32/h6-7,14,18,20-21,26H,4-5,8-13,16-17,35H2,1-3H3/t18-,20-,21+,26-,32-/m0/s1.

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

(3S)-5-amino-3'-[4-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-6-[(3S)-1-methylpyrrolidin-3-yl]pyrimidin-2-yl]spiro[1,2-dihydroindene-3,7'-5,6-dihydro-4H-1,2-benzoxazole]-4-carbonitrile has a molecular weight of 571.70 g/mol, XLogP of 4.38, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-5-amino-3'-[4-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-6-[(3S)-1-methylpyrrolidin-3-yl]pyrimidin-2-yl]spiro[1,2-dihydroindene-3,7'-5,6-dihydro-4H-1,2-benzoxazole]-4-carbonitrile is sourced from PubChem (CID 178044214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).