4-[4-(8-azaspiro[4.5]decan-3-yloxy)-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-3-isocyano-1-benzothiophen-2-amine

C35H34F6N6O2S — CID 177072875

About 4-[4-(8-azaspiro[4.5]decan-3-yloxy)-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-3-isocyano-1-benzothiophen-2-amine

4-[4-(8-azaspiro[4.5]decan-3-yloxy)-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-3-isocyano-1-benzothiophen-2-amine (PubChem CID 177072875) has the molecular formula C35H34F6N6O2S and a molecular weight of 716.75 g/mol. Its IUPAC name is 4-[4-(8-azaspiro[4.5]decan-3-yloxy)-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-3-isocyano-1-benzothiophen-2-amine.

Molecular Properties

• Compound Name: 4-[4-(8-azaspiro[4.5]decan-3-yloxy)-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-3-isocyano-1-benzothiophen-2-amine
• PubChem CID: 177072875
• Molecular Formula: C35H34F6N6O2S
• Molecular Weight: 716.75 g/mol
• Exact Mass: 716.24
• IUPAC Name: 4-[4-(8-azaspiro[4.5]decan-3-yloxy)-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-3-isocyano-1-benzothiophen-2-amine
• SMILES: [C-]#[N+]c1c(N)sc2c(F)ccc(-c3c(C(F)(F)F)cc4c(OC5CCC6(CCNCC6)C5)nc(OCC56CCCN5CC(F)C6)nc4c3F)c12
• InChI: InChI=1S/C35H34F6N6O2S/c1-43-28-25-20(3-4-23(37)29(25)50-30(28)42)24-22(35(39,40)41)13-21-27(26(24)38)45-32(48-17-34-6-2-12-47(34)16-18(36)14-34)46-31(21)49-19-5-7-33(15-19)8-10-44-11-9-33/h3-4,13,18-19,44H,2,5-12,14-17,42H2
• InChIKey: ZEHPJHGVZDOVKS-UHFFFAOYSA-N
• XLogP: 8.20
• TPSA: 89.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	716.75
LogP ≤ 5	8.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-(8-azaspiro[4.5]decan-3-yloxy)-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-3-isocyano-1-benzothiophen-2-amine?

The IUPAC name of 4-[4-(8-azaspiro[4.5]decan-3-yloxy)-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-3-isocyano-1-benzothiophen-2-amine (CID 177072875) is 4-[4-(8-azaspiro[4.5]decan-3-yloxy)-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-3-isocyano-1-benzothiophen-2-amine.

What is the SMILES notation for 4-[4-(8-azaspiro[4.5]decan-3-yloxy)-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-3-isocyano-1-benzothiophen-2-amine?

The canonical SMILES for 4-[4-(8-azaspiro[4.5]decan-3-yloxy)-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-3-isocyano-1-benzothiophen-2-amine is [C-]#[N+]c1c(N)sc2c(F)ccc(-c3c(C(F)(F)F)cc4c(OC5CCC6(CCNCC6)C5)nc(OCC56CCCN5CC(F)C6)nc4c3F)c12.

What is the InChIKey of 4-[4-(8-azaspiro[4.5]decan-3-yloxy)-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-3-isocyano-1-benzothiophen-2-amine?

The InChIKey is ZEHPJHGVZDOVKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34F6N6O2S/c1-43-28-25-20(3-4-23(37)29(25)50-30(28)42)24-22(35(39,40)41)13-21-27(26(24)38)45-32(48-17-34-6-2-12-47(34)16-18(36)14-34)46-31(21)49-19-5-7-33(15-19)8-10-44-11-9-33/h3-4,13,18-19,44H,2,5-12,14-17,42H2.

What are the key properties of 4-[4-(8-azaspiro[4.5]decan-3-yloxy)-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-3-isocyano-1-benzothiophen-2-amine?

4-[4-(8-azaspiro[4.5]decan-3-yloxy)-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-3-isocyano-1-benzothiophen-2-amine has a molecular weight of 716.75 g/mol, XLogP of 8.20, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(8-azaspiro[4.5]decan-3-yloxy)-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-3-isocyano-1-benzothiophen-2-amine is sourced from PubChem (CID 177072875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).