2'-amino-3-[4-[1-(4-fluoro-1-methylpyrrolidin-2-yl)ethoxy]-1-(6-oxa-1-azaspiro[3.3]heptan-3-yl)pyrazolo[4,3-c]pyridin-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile

C35H39FN8O3 — CID 178044467

About 2'-amino-3-[4-[1-(4-fluoro-1-methylpyrrolidin-2-yl)ethoxy]-1-(6-oxa-1-azaspiro[3.3]heptan-3-yl)pyrazolo[4,3-c]pyridin-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile

2'-amino-3-[4-[1-(4-fluoro-1-methylpyrrolidin-2-yl)ethoxy]-1-(6-oxa-1-azaspiro[3.3]heptan-3-yl)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 178044467) has the molecular formula C35H39FN8O3 and a molecular weight of 638.75 g/mol. Its IUPAC name is 2'-amino-3-[4-[1-(4-fluoro-1-methylpyrrolidin-2-yl)ethoxy]-1-(6-oxa-1-azaspiro[3.3]heptan-3-yl)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: 2'-amino-3-[4-[1-(4-fluoro-1-methylpyrrolidin-2-yl)ethoxy]-1-(6-oxa-1-azaspiro[3.3]heptan-3-yl)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: 178044467
• Molecular Formula: C35H39FN8O3
• Molecular Weight: 638.75 g/mol
• Exact Mass: 638.31
• IUPAC Name: 2'-amino-3-[4-[1-(4-fluoro-1-methylpyrrolidin-2-yl)ethoxy]-1-(6-oxa-1-azaspiro[3.3]heptan-3-yl)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: CC(Oc1nc(-c2noc3c2CCCC32CCCc3ccc(N)c(C#N)c32)cc2c1cnn2C1CNC12COC2)C1CC(F)CN1C
• InChI: InChI=1S/C35H39FN8O3/c1-19(27-11-21(36)16-43(27)2)46-33-24-14-40-44(29-15-39-35(29)17-45-18-35)28(24)12-26(41-33)31-22-6-4-10-34(32(22)47-42-31)9-3-5-20-7-8-25(38)23(13-37)30(20)34/h7-8,12,14,19,21,27,29,39H,3-6,9-11,15-18,38H2,1-2H3
• InChIKey: DKGGPSCUEUALOF-UHFFFAOYSA-N
• XLogP: 4.22
• TPSA: 140.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.75
LogP ≤ 5	4.22
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 2'-amino-3-[4-[1-(4-fluoro-1-methylpyrrolidin-2-yl)ethoxy]-1-(6-oxa-1-azaspiro[3.3]heptan-3-yl)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 2'-amino-3-[4-[1-(4-fluoro-1-methylpyrrolidin-2-yl)ethoxy]-1-(6-oxa-1-azaspiro[3.3]heptan-3-yl)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 178044467) is 2'-amino-3-[4-[1-(4-fluoro-1-methylpyrrolidin-2-yl)ethoxy]-1-(6-oxa-1-azaspiro[3.3]heptan-3-yl)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 2'-amino-3-[4-[1-(4-fluoro-1-methylpyrrolidin-2-yl)ethoxy]-1-(6-oxa-1-azaspiro[3.3]heptan-3-yl)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 2'-amino-3-[4-[1-(4-fluoro-1-methylpyrrolidin-2-yl)ethoxy]-1-(6-oxa-1-azaspiro[3.3]heptan-3-yl)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 CC(Oc1nc(-c2noc3c2CCCC32CCCc3ccc(N)c(C#N)c32)cc2c1cnn2C1CNC12COC2)C1CC(F)CN1C.

What is the InChIKey of 2'-amino-3-[4-[1-(4-fluoro-1-methylpyrrolidin-2-yl)ethoxy]-1-(6-oxa-1-azaspiro[3.3]heptan-3-yl)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 DKGGPSCUEUALOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39FN8O3/c1-19(27-11-21(36)16-43(27)2)46-33-24-14-40-44(29-15-39-35(29)17-45-18-35)28(24)12-26(41-33)31-22-6-4-10-34(32(22)47-42-31)9-3-5-20-7-8-25(38)23(13-37)30(20)34/h7-8,12,14,19,21,27,29,39H,3-6,9-11,15-18,38H2,1-2H3.

What are the key properties of 2'-amino-3-[4-[1-(4-fluoro-1-methylpyrrolidin-2-yl)ethoxy]-1-(6-oxa-1-azaspiro[3.3]heptan-3-yl)pyrazolo[4,3-c]pyridin-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile?

2'-amino-3-[4-[1-(4-fluoro-1-methylpyrrolidin-2-yl)ethoxy]-1-(6-oxa-1-azaspiro[3.3]heptan-3-yl)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 638.75 g/mol, XLogP of 4.22, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2'-amino-3-[4-[1-(4-fluoro-1-methylpyrrolidin-2-yl)ethoxy]-1-(6-oxa-1-azaspiro[3.3]heptan-3-yl)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 178044467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).