(7R)-2'-amino-3-[1-[(3S)-5,5-difluoropiperidin-3-yl]-4-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]pyrazolo[4,3-c]pyridin-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile

C35H39F3N8O2 — CID 178044258

About (7R)-2'-amino-3-[1-[(3S)-5,5-difluoropiperidin-3-yl]-4-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]pyrazolo[4,3-c]pyridin-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile

(7R)-2'-amino-3-[1-[(3S)-5,5-difluoropiperidin-3-yl]-4-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]pyrazolo[4,3-c]pyridin-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile (PubChem CID 178044258) has the molecular formula C35H39F3N8O2 and a molecular weight of 660.75 g/mol. Its IUPAC name is (7R)-2'-amino-3-[1-[(3S)-5,5-difluoropiperidin-3-yl]-4-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]pyrazolo[4,3-c]pyridin-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile.

Molecular Properties

• Compound Name: (7R)-2'-amino-3-[1-[(3S)-5,5-difluoropiperidin-3-yl]-4-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]pyrazolo[4,3-c]pyridin-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile
• PubChem CID: 178044258
• Molecular Formula: C35H39F3N8O2
• Molecular Weight: 660.75 g/mol
• Exact Mass: 660.31
• IUPAC Name: (7R)-2'-amino-3-[1-[(3S)-5,5-difluoropiperidin-3-yl]-4-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]pyrazolo[4,3-c]pyridin-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile
• SMILES: C[C@H](Oc1nc(-c2noc3c2CCC[C@@]32CCCc3ccc(N)c(C#N)c32)cc2c1cnn2[C@@H]1CNCC(F)(F)C1)[C@@H]1C[C@@H](F)CN1C
• InChI: InChI=1S/C35H39F3N8O2/c1-19(28-11-21(36)17-45(28)2)47-33-25-16-42-46(22-13-35(37,38)18-41-15-22)29(25)12-27(43-33)31-23-6-4-10-34(32(23)48-44-31)9-3-5-20-7-8-26(40)24(14-39)30(20)34/h7-8,12,16,19,21-22,28,41H,3-6,9-11,13,15,17-18,40H2,1-2H3/t19-,21+,22-,28-,34+/m0/s1
• InChIKey: ULOVIEKPVGITFH-UYLYAEPWSA-N
• XLogP: 5.48
• 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	660.75
LogP ≤ 5	5.48
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 (7R)-2'-amino-3-[1-[(3S)-5,5-difluoropiperidin-3-yl]-4-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]pyrazolo[4,3-c]pyridin-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile?

The IUPAC name of (7R)-2'-amino-3-[1-[(3S)-5,5-difluoropiperidin-3-yl]-4-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]pyrazolo[4,3-c]pyridin-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile (CID 178044258) is (7R)-2'-amino-3-[1-[(3S)-5,5-difluoropiperidin-3-yl]-4-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]pyrazolo[4,3-c]pyridin-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile.

What is the SMILES notation for (7R)-2'-amino-3-[1-[(3S)-5,5-difluoropiperidin-3-yl]-4-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]pyrazolo[4,3-c]pyridin-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile?

The canonical SMILES for (7R)-2'-amino-3-[1-[(3S)-5,5-difluoropiperidin-3-yl]-4-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]pyrazolo[4,3-c]pyridin-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile is C[C@H](Oc1nc(-c2noc3c2CCC[C@@]32CCCc3ccc(N)c(C#N)c32)cc2c1cnn2[C@@H]1CNCC(F)(F)C1)[C@@H]1C[C@@H](F)CN1C.

What is the InChIKey of (7R)-2'-amino-3-[1-[(3S)-5,5-difluoropiperidin-3-yl]-4-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]pyrazolo[4,3-c]pyridin-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile?

The InChIKey is ULOVIEKPVGITFH-UYLYAEPWSA-N. The full InChI is InChI=1S/C35H39F3N8O2/c1-19(28-11-21(36)17-45(28)2)47-33-25-16-42-46(22-13-35(37,38)18-41-15-22)29(25)12-27(43-33)31-23-6-4-10-34(32(23)48-44-31)9-3-5-20-7-8-26(40)24(14-39)30(20)34/h7-8,12,16,19,21-22,28,41H,3-6,9-11,13,15,17-18,40H2,1-2H3/t19-,21+,22-,28-,34+/m0/s1.

What are the key properties of (7R)-2'-amino-3-[1-[(3S)-5,5-difluoropiperidin-3-yl]-4-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]pyrazolo[4,3-c]pyridin-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile?

(7R)-2'-amino-3-[1-[(3S)-5,5-difluoropiperidin-3-yl]-4-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]pyrazolo[4,3-c]pyridin-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile has a molecular weight of 660.75 g/mol, XLogP of 5.48, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (7R)-2'-amino-3-[1-[(3S)-5,5-difluoropiperidin-3-yl]-4-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]pyrazolo[4,3-c]pyridin-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile is sourced from PubChem (CID 178044258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).