2-amino-4-[4-[ethyl-[2-(oxetan-3-yl)-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-6-yl]amino]-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile

C37H36F6N8O3S — CID 170767828

About 2-amino-4-[4-[ethyl-[2-(oxetan-3-yl)-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-6-yl]amino]-8-fluoro-2-[(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-[ethyl-[2-(oxetan-3-yl)-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-6-yl]amino]-8-fluoro-2-[(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 170767828) has the molecular formula C37H36F6N8O3S and a molecular weight of 786.80 g/mol. Its IUPAC name is 2-amino-4-[4-[ethyl-[2-(oxetan-3-yl)-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-6-yl]amino]-8-fluoro-2-[(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-[ethyl-[2-(oxetan-3-yl)-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-6-yl]amino]-8-fluoro-2-[(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: 170767828
• Molecular Formula: C37H36F6N8O3S
• Molecular Weight: 786.80 g/mol
• Exact Mass: 786.25
• IUPAC Name: 2-amino-4-[4-[ethyl-[2-(oxetan-3-yl)-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-6-yl]amino]-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
• SMILES: CCN(c1nc(OCC23CCCN2CC(F)C3)nc2c(F)c(-c3ccc(F)c4sc(N)c(C#N)c34)c(C(F)(F)F)cc12)C1CC2CN(C3COC3)C(=O)N2C1
• InChI: InChI=1S/C37H36F6N8O3S/c1-2-49(19-8-20-14-51(21-15-53-16-21)35(52)50(20)13-19)33-23-9-25(37(41,42)43)28(22-4-5-26(39)31-27(22)24(11-44)32(45)55-31)29(40)30(23)46-34(47-33)54-17-36-6-3-7-48(36)12-18(38)10-36/h4-5,9,18-21H,2-3,6-8,10,12-17,45H2,1H3
• InChIKey: GCOHKIXUZMQWCO-UHFFFAOYSA-N
• XLogP: 6.32
• TPSA: 124.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	786.80
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[4-[ethyl-[2-(oxetan-3-yl)-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-6-yl]amino]-8-fluoro-2-[(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-[ethyl-[2-(oxetan-3-yl)-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-6-yl]amino]-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile (CID 170767828) is 2-amino-4-[4-[ethyl-[2-(oxetan-3-yl)-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-6-yl]amino]-8-fluoro-2-[(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-[ethyl-[2-(oxetan-3-yl)-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-6-yl]amino]-8-fluoro-2-[(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-[ethyl-[2-(oxetan-3-yl)-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-6-yl]amino]-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile is CCN(c1nc(OCC23CCCN2CC(F)C3)nc2c(F)c(-c3ccc(F)c4sc(N)c(C#N)c34)c(C(F)(F)F)cc12)C1CC2CN(C3COC3)C(=O)N2C1.

What is the InChIKey of 2-amino-4-[4-[ethyl-[2-(oxetan-3-yl)-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-6-yl]amino]-8-fluoro-2-[(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 GCOHKIXUZMQWCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H36F6N8O3S/c1-2-49(19-8-20-14-51(21-15-53-16-21)35(52)50(20)13-19)33-23-9-25(37(41,42)43)28(22-4-5-26(39)31-27(22)24(11-44)32(45)55-31)29(40)30(23)46-34(47-33)54-17-36-6-3-7-48(36)12-18(38)10-36/h4-5,9,18-21H,2-3,6-8,10,12-17,45H2,1H3.

What are the key properties of 2-amino-4-[4-[ethyl-[2-(oxetan-3-yl)-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-6-yl]amino]-8-fluoro-2-[(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-[ethyl-[2-(oxetan-3-yl)-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-6-yl]amino]-8-fluoro-2-[(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 786.80 g/mol, XLogP of 6.32, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-[4-[ethyl-[2-(oxetan-3-yl)-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-6-yl]amino]-8-fluoro-2-[(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 170767828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).