2-amino-7-fluoro-4-[6-fluoro-3-methoxy-11-(3-methylbutyl)-13-(oxolan-3-yl)-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-1-benzothiophene-3-carbonitrile;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;formic acid

C36H42F3N7O5S — CID 169182424

About 2-amino-7-fluoro-4-[6-fluoro-3-methoxy-11-(3-methylbutyl)-13-(oxolan-3-yl)-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-1-benzothiophene-3-carbonitrile;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;formic acid

2-amino-7-fluoro-4-[6-fluoro-3-methoxy-11-(3-methylbutyl)-13-(oxolan-3-yl)-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-1-benzothiophene-3-carbonitrile;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;formic acid (PubChem CID 169182424) has the molecular formula C36H42F3N7O5S and a molecular weight of 741.84 g/mol. Its IUPAC name is 2-amino-7-fluoro-4-[6-fluoro-3-methoxy-11-(3-methylbutyl)-13-(oxolan-3-yl)-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-1-benzothiophene-3-carbonitrile;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;formic acid.

Molecular Properties

• Compound Name: 2-amino-7-fluoro-4-[6-fluoro-3-methoxy-11-(3-methylbutyl)-13-(oxolan-3-yl)-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-1-benzothiophene-3-carbonitrile;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;formic acid
• PubChem CID: 169182424
• Molecular Formula: C36H42F3N7O5S
• Molecular Weight: 741.84 g/mol
• Exact Mass: 741.29
• IUPAC Name: 2-amino-7-fluoro-4-[6-fluoro-3-methoxy-11-(3-methylbutyl)-13-(oxolan-3-yl)-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-1-benzothiophene-3-carbonitrile;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;formic acid
• SMILES: COc1nc2c3c(nc(-c4ccc(F)c5sc(N)c(C#N)c45)c(F)c3n1)OC(CCC(C)C)CN2C1CCOC1.FC1CC2CCCN2C1.O=CO
• InChI: InChI=1S/C28H28F2N6O3S.C7H12FN.CH2O2/c1-13(2)4-5-15-11-36(14-8-9-38-12-14)26-20-23(34-28(35-26)37-3)21(30)22(33-27(20)39-15)16-6-7-18(29)24-19(16)17(10-31)25(32)40-24;8-6-4-7-2-1-3-9(7)5-6;2-1-3/h6-7,13-15H,4-5,8-9,11-12,32H2,1-3H3;6-7H,1-5H2;1H,(H,2,3)
• InChIKey: CSGXCIWGZXYTGB-UHFFFAOYSA-N
• XLogP: 6.33
• TPSA: 159.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	741.84
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-7-fluoro-4-[6-fluoro-3-methoxy-11-(3-methylbutyl)-13-(oxolan-3-yl)-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-1-benzothiophene-3-carbonitrile;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;formic acid?

The IUPAC name of 2-amino-7-fluoro-4-[6-fluoro-3-methoxy-11-(3-methylbutyl)-13-(oxolan-3-yl)-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-1-benzothiophene-3-carbonitrile;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;formic acid (CID 169182424) is 2-amino-7-fluoro-4-[6-fluoro-3-methoxy-11-(3-methylbutyl)-13-(oxolan-3-yl)-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-1-benzothiophene-3-carbonitrile;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;formic acid.

What is the SMILES notation for 2-amino-7-fluoro-4-[6-fluoro-3-methoxy-11-(3-methylbutyl)-13-(oxolan-3-yl)-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-1-benzothiophene-3-carbonitrile;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;formic acid?

The canonical SMILES for 2-amino-7-fluoro-4-[6-fluoro-3-methoxy-11-(3-methylbutyl)-13-(oxolan-3-yl)-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-1-benzothiophene-3-carbonitrile;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;formic acid is COc1nc2c3c(nc(-c4ccc(F)c5sc(N)c(C#N)c45)c(F)c3n1)OC(CCC(C)C)CN2C1CCOC1.FC1CC2CCCN2C1.O=CO.

What is the InChIKey of 2-amino-7-fluoro-4-[6-fluoro-3-methoxy-11-(3-methylbutyl)-13-(oxolan-3-yl)-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-1-benzothiophene-3-carbonitrile;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;formic acid?

The InChIKey is CSGXCIWGZXYTGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F2N6O3S.C7H12FN.CH2O2/c1-13(2)4-5-15-11-36(14-8-9-38-12-14)26-20-23(34-28(35-26)37-3)21(30)22(33-27(20)39-15)16-6-7-18(29)24-19(16)17(10-31)25(32)40-24;8-6-4-7-2-1-3-9(7)5-6;2-1-3/h6-7,13-15H,4-5,8-9,11-12,32H2,1-3H3;6-7H,1-5H2;1H,(H,2,3).

What are the key properties of 2-amino-7-fluoro-4-[6-fluoro-3-methoxy-11-(3-methylbutyl)-13-(oxolan-3-yl)-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-1-benzothiophene-3-carbonitrile;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;formic acid?

2-amino-7-fluoro-4-[6-fluoro-3-methoxy-11-(3-methylbutyl)-13-(oxolan-3-yl)-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-1-benzothiophene-3-carbonitrile;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;formic acid has a molecular weight of 741.84 g/mol, XLogP of 6.33, 6 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-7-fluoro-4-[6-fluoro-3-methoxy-11-(3-methylbutyl)-13-(oxolan-3-yl)-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-1-benzothiophene-3-carbonitrile;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;formic acid is sourced from PubChem (CID 169182424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).