2-amino-4-[4-(7-azaspiro[3.5]nonan-2-yloxy)-8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile

C34H32F6N6O2S — CID 170020432

About 2-amino-4-[4-(7-azaspiro[3.5]nonan-2-yloxy)-8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile

2-amino-4-[4-(7-azaspiro[3.5]nonan-2-yloxy)-8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile (PubChem CID 170020432) has the molecular formula C34H32F6N6O2S and a molecular weight of 702.73 g/mol. Its IUPAC name is 2-amino-4-[4-(7-azaspiro[3.5]nonan-2-yloxy)-8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile.

Molecular Properties

• Compound Name: 2-amino-4-[4-(7-azaspiro[3.5]nonan-2-yloxy)-8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
• PubChem CID: 170020432
• Molecular Formula: C34H32F6N6O2S
• Molecular Weight: 702.73 g/mol
• Exact Mass: 702.22
• IUPAC Name: 2-amino-4-[4-(7-azaspiro[3.5]nonan-2-yloxy)-8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
• SMILES: N#Cc1c(N)sc2c(F)ccc(-c3c(C(F)(F)F)cc4c(OC5CC6(CCNCC6)C5)nc(OCC56CCCN5C[C@H](F)C6)nc4c3F)c12
• InChI: InChI=1S/C34H32F6N6O2S/c35-17-11-33(4-1-9-46(33)15-17)16-47-31-44-27-20(30(45-31)48-18-12-32(13-18)5-7-43-8-6-32)10-22(34(38,39)40)25(26(27)37)19-2-3-23(36)28-24(19)21(14-41)29(42)49-28/h2-3,10,17-18,43H,1,4-9,11-13,15-16,42H2/t17-,33?/m1/s1
• InChIKey: OIQYOPLFPGKPIY-VAEGFVRCSA-N
• XLogP: 7.13
• TPSA: 109.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	702.73
LogP ≤ 5	7.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[4-(7-azaspiro[3.5]nonan-2-yloxy)-8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

The IUPAC name of 2-amino-4-[4-(7-azaspiro[3.5]nonan-2-yloxy)-8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile (CID 170020432) is 2-amino-4-[4-(7-azaspiro[3.5]nonan-2-yloxy)-8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile.

What is the SMILES notation for 2-amino-4-[4-(7-azaspiro[3.5]nonan-2-yloxy)-8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

The canonical SMILES for 2-amino-4-[4-(7-azaspiro[3.5]nonan-2-yloxy)-8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile is N#Cc1c(N)sc2c(F)ccc(-c3c(C(F)(F)F)cc4c(OC5CC6(CCNCC6)C5)nc(OCC56CCCN5C[C@H](F)C6)nc4c3F)c12.

What is the InChIKey of 2-amino-4-[4-(7-azaspiro[3.5]nonan-2-yloxy)-8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

The InChIKey is OIQYOPLFPGKPIY-VAEGFVRCSA-N. The full InChI is InChI=1S/C34H32F6N6O2S/c35-17-11-33(4-1-9-46(33)15-17)16-47-31-44-27-20(30(45-31)48-18-12-32(13-18)5-7-43-8-6-32)10-22(34(38,39)40)25(26(27)37)19-2-3-23(36)28-24(19)21(14-41)29(42)49-28/h2-3,10,17-18,43H,1,4-9,11-13,15-16,42H2/t17-,33?/m1/s1.

What are the key properties of 2-amino-4-[4-(7-azaspiro[3.5]nonan-2-yloxy)-8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

2-amino-4-[4-(7-azaspiro[3.5]nonan-2-yloxy)-8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile has a molecular weight of 702.73 g/mol, XLogP of 7.13, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-[4-(7-azaspiro[3.5]nonan-2-yloxy)-8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 170020432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).