2-amino-4'-[6-(difluoromethyl)-2-azaspiro[3.3]heptan-2-yl]-2'-[2-(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-5-methylspiro[6,7-dihydro-5H-naphthalene-8,7'-6,8-dihydro-5H-quinazoline]-1-carbonitrile

C35H43F3N6 — CID 176712383

About 2-amino-4'-[6-(difluoromethyl)-2-azaspiro[3.3]heptan-2-yl]-2'-[2-(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-5-methylspiro[6,7-dihydro-5H-naphthalene-8,7'-6,8-dihydro-5H-quinazoline]-1-carbonitrile

2-amino-4'-[6-(difluoromethyl)-2-azaspiro[3.3]heptan-2-yl]-2'-[2-(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-5-methylspiro[6,7-dihydro-5H-naphthalene-8,7'-6,8-dihydro-5H-quinazoline]-1-carbonitrile (PubChem CID 176712383) has the molecular formula C35H43F3N6 and a molecular weight of 604.77 g/mol. Its IUPAC name is 2-amino-4'-[6-(difluoromethyl)-2-azaspiro[3.3]heptan-2-yl]-2'-[2-(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-5-methylspiro[6,7-dihydro-5H-naphthalene-8,7'-6,8-dihydro-5H-quinazoline]-1-carbonitrile.

Molecular Properties

• Compound Name: 2-amino-4'-[6-(difluoromethyl)-2-azaspiro[3.3]heptan-2-yl]-2'-[2-(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-5-methylspiro[6,7-dihydro-5H-naphthalene-8,7'-6,8-dihydro-5H-quinazoline]-1-carbonitrile
• PubChem CID: 176712383
• Molecular Formula: C35H43F3N6
• Molecular Weight: 604.77 g/mol
• Exact Mass: 604.35
• IUPAC Name: 2-amino-4'-[6-(difluoromethyl)-2-azaspiro[3.3]heptan-2-yl]-2'-[2-(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-5-methylspiro[6,7-dihydro-5H-naphthalene-8,7'-6,8-dihydro-5H-quinazoline]-1-carbonitrile
• SMILES: CC1CCC2(CCc3c(nc(CCC45CCCN4CC(F)C5)nc3N3CC4(CC(C(F)F)C4)C3)C2)c2c1ccc(N)c2C#N
• InChI: InChI=1S/C35H43F3N6/c1-21-5-9-34(30-24(21)3-4-27(40)26(30)17-39)10-6-25-28(16-34)41-29(7-11-35-8-2-12-44(35)18-23(36)15-35)42-32(25)43-19-33(20-43)13-22(14-33)31(37)38/h3-4,21-23,31H,2,5-16,18-20,40H2,1H3
• InChIKey: BJGFBHOIKBNSID-UHFFFAOYSA-N
• XLogP: 6.24
• TPSA: 82.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.77
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-4'-[6-(difluoromethyl)-2-azaspiro[3.3]heptan-2-yl]-2'-[2-(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-5-methylspiro[6,7-dihydro-5H-naphthalene-8,7'-6,8-dihydro-5H-quinazoline]-1-carbonitrile?

The IUPAC name of 2-amino-4'-[6-(difluoromethyl)-2-azaspiro[3.3]heptan-2-yl]-2'-[2-(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-5-methylspiro[6,7-dihydro-5H-naphthalene-8,7'-6,8-dihydro-5H-quinazoline]-1-carbonitrile (CID 176712383) is 2-amino-4'-[6-(difluoromethyl)-2-azaspiro[3.3]heptan-2-yl]-2'-[2-(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-5-methylspiro[6,7-dihydro-5H-naphthalene-8,7'-6,8-dihydro-5H-quinazoline]-1-carbonitrile.

What is the SMILES notation for 2-amino-4'-[6-(difluoromethyl)-2-azaspiro[3.3]heptan-2-yl]-2'-[2-(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-5-methylspiro[6,7-dihydro-5H-naphthalene-8,7'-6,8-dihydro-5H-quinazoline]-1-carbonitrile?

The canonical SMILES for 2-amino-4'-[6-(difluoromethyl)-2-azaspiro[3.3]heptan-2-yl]-2'-[2-(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-5-methylspiro[6,7-dihydro-5H-naphthalene-8,7'-6,8-dihydro-5H-quinazoline]-1-carbonitrile is CC1CCC2(CCc3c(nc(CCC45CCCN4CC(F)C5)nc3N3CC4(CC(C(F)F)C4)C3)C2)c2c1ccc(N)c2C#N.

What is the InChIKey of 2-amino-4'-[6-(difluoromethyl)-2-azaspiro[3.3]heptan-2-yl]-2'-[2-(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-5-methylspiro[6,7-dihydro-5H-naphthalene-8,7'-6,8-dihydro-5H-quinazoline]-1-carbonitrile?

The InChIKey is BJGFBHOIKBNSID-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H43F3N6/c1-21-5-9-34(30-24(21)3-4-27(40)26(30)17-39)10-6-25-28(16-34)41-29(7-11-35-8-2-12-44(35)18-23(36)15-35)42-32(25)43-19-33(20-43)13-22(14-33)31(37)38/h3-4,21-23,31H,2,5-16,18-20,40H2,1H3.

What are the key properties of 2-amino-4'-[6-(difluoromethyl)-2-azaspiro[3.3]heptan-2-yl]-2'-[2-(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-5-methylspiro[6,7-dihydro-5H-naphthalene-8,7'-6,8-dihydro-5H-quinazoline]-1-carbonitrile?

2-amino-4'-[6-(difluoromethyl)-2-azaspiro[3.3]heptan-2-yl]-2'-[2-(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-5-methylspiro[6,7-dihydro-5H-naphthalene-8,7'-6,8-dihydro-5H-quinazoline]-1-carbonitrile has a molecular weight of 604.77 g/mol, XLogP of 6.24, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4'-[6-(difluoromethyl)-2-azaspiro[3.3]heptan-2-yl]-2'-[2-(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-5-methylspiro[6,7-dihydro-5H-naphthalene-8,7'-6,8-dihydro-5H-quinazoline]-1-carbonitrile is sourced from PubChem (CID 176712383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).