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

C31H35F2N7O2 — CID 178044154

About (3S)-5-amino-3'-[4-(3,3-difluoropyrrolidin-1-yl)-6-[(1S)-1-[(2S)-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-(3,3-difluoropyrrolidin-1-yl)-6-[(1S)-1-[(2S)-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 178044154) has the molecular formula C31H35F2N7O2 and a molecular weight of 575.66 g/mol. Its IUPAC name is (3S)-5-amino-3'-[4-(3,3-difluoropyrrolidin-1-yl)-6-[(1S)-1-[(2S)-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-(3,3-difluoropyrrolidin-1-yl)-6-[(1S)-1-[(2S)-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: 178044154
• Molecular Formula: C31H35F2N7O2
• Molecular Weight: 575.66 g/mol
• Exact Mass: 575.28
• IUPAC Name: (3S)-5-amino-3'-[4-(3,3-difluoropyrrolidin-1-yl)-6-[(1S)-1-[(2S)-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(N2CCC(F)(F)C2)nc(-c2noc3c2CCC[C@@]32CCc3ccc(N)c(C#N)c32)n1)[C@@H]1CCCN1C
• InChI: InChI=1S/C31H35F2N7O2/c1-18(23-6-4-13-39(23)2)41-25-15-24(40-14-12-31(32,33)17-40)36-29(37-25)27-20-5-3-10-30(28(20)42-38-27)11-9-19-7-8-22(35)21(16-34)26(19)30/h7-8,15,18,23H,3-6,9-14,17,35H2,1-2H3/t18-,23-,30-/m0/s1
• InChIKey: CJPLFVFEFMAMLA-LLVWMNLRSA-N
• XLogP: 4.86
• 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	575.66
LogP ≤ 5	4.86
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-(3,3-difluoropyrrolidin-1-yl)-6-[(1S)-1-[(2S)-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-(3,3-difluoropyrrolidin-1-yl)-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]spiro[1,2-dihydroindene-3,7'-5,6-dihydro-4H-1,2-benzoxazole]-4-carbonitrile (CID 178044154) is (3S)-5-amino-3'-[4-(3,3-difluoropyrrolidin-1-yl)-6-[(1S)-1-[(2S)-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-(3,3-difluoropyrrolidin-1-yl)-6-[(1S)-1-[(2S)-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-(3,3-difluoropyrrolidin-1-yl)-6-[(1S)-1-[(2S)-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(N2CCC(F)(F)C2)nc(-c2noc3c2CCC[C@@]32CCc3ccc(N)c(C#N)c32)n1)[C@@H]1CCCN1C.

What is the InChIKey of (3S)-5-amino-3'-[4-(3,3-difluoropyrrolidin-1-yl)-6-[(1S)-1-[(2S)-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 CJPLFVFEFMAMLA-LLVWMNLRSA-N. The full InChI is InChI=1S/C31H35F2N7O2/c1-18(23-6-4-13-39(23)2)41-25-15-24(40-14-12-31(32,33)17-40)36-29(37-25)27-20-5-3-10-30(28(20)42-38-27)11-9-19-7-8-22(35)21(16-34)26(19)30/h7-8,15,18,23H,3-6,9-14,17,35H2,1-2H3/t18-,23-,30-/m0/s1.

What are the key properties of (3S)-5-amino-3'-[4-(3,3-difluoropyrrolidin-1-yl)-6-[(1S)-1-[(2S)-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-(3,3-difluoropyrrolidin-1-yl)-6-[(1S)-1-[(2S)-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 575.66 g/mol, XLogP of 4.86, 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-(3,3-difluoropyrrolidin-1-yl)-6-[(1S)-1-[(2S)-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 178044154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).