2-amino-4-[13-[1-(2-chloro-2-fluoroacetyl)pyrrolidin-3-yl]-6-fluoro-3-methoxy-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5,7,9(14)-pentaen-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;2-butyl-4-fluoropyrrolidine;ethane

C38H48ClF4N7O3S — CID 169182819

About 2-amino-4-[13-[1-(2-chloro-2-fluoroacetyl)pyrrolidin-3-yl]-6-fluoro-3-methoxy-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5,7,9(14)-pentaen-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;2-butyl-4-fluoropyrrolidine;ethane

2-amino-4-[13-[1-(2-chloro-2-fluoroacetyl)pyrrolidin-3-yl]-6-fluoro-3-methoxy-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5,7,9(14)-pentaen-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;2-butyl-4-fluoropyrrolidine;ethane (PubChem CID 169182819) has the molecular formula C38H48ClF4N7O3S and a molecular weight of 794.36 g/mol. Its IUPAC name is 2-amino-4-[13-[1-(2-chloro-2-fluoroacetyl)pyrrolidin-3-yl]-6-fluoro-3-methoxy-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5,7,9(14)-pentaen-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;2-butyl-4-fluoropyrrolidine;ethane.

Molecular Properties

• Compound Name: 2-amino-4-[13-[1-(2-chloro-2-fluoroacetyl)pyrrolidin-3-yl]-6-fluoro-3-methoxy-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5,7,9(14)-pentaen-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;2-butyl-4-fluoropyrrolidine;ethane
• PubChem CID: 169182819
• Molecular Formula: C38H48ClF4N7O3S
• Molecular Weight: 794.36 g/mol
• Exact Mass: 793.32
• IUPAC Name: 2-amino-4-[13-[1-(2-chloro-2-fluoroacetyl)pyrrolidin-3-yl]-6-fluoro-3-methoxy-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5,7,9(14)-pentaen-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;2-butyl-4-fluoropyrrolidine;ethane
• SMILES: CC.CC.CCCCC1CC(F)CN1.COc1nc2c3c(cc(-c4ccc(F)c5sc(N)c(C#N)c45)c(F)c3n1)OCCN2C1CCN(C(=O)C(F)Cl)C1
• InChI: InChI=1S/C26H20ClF3N6O3S.C8H16FN.2C2H6/c1-38-26-33-20-18-16(39-7-6-36(24(18)34-26)11-4-5-35(10-11)25(37)22(27)30)8-13(19(20)29)12-2-3-15(28)21-17(12)14(9-31)23(32)40-21;1-2-3-4-8-5-7(9)6-10-8;2*1-2/h2-3,8,11,22H,4-7,10,32H2,1H3;7-8,10H,2-6H2,1H3;2*1-2H3
• InChIKey: GXTJLZBJTKEFGQ-UHFFFAOYSA-N
• XLogP: 8.52
• TPSA: 129.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	794.36
LogP ≤ 5	8.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[13-[1-(2-chloro-2-fluoroacetyl)pyrrolidin-3-yl]-6-fluoro-3-methoxy-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5,7,9(14)-pentaen-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;2-butyl-4-fluoropyrrolidine;ethane?

The IUPAC name of 2-amino-4-[13-[1-(2-chloro-2-fluoroacetyl)pyrrolidin-3-yl]-6-fluoro-3-methoxy-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5,7,9(14)-pentaen-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;2-butyl-4-fluoropyrrolidine;ethane (CID 169182819) is 2-amino-4-[13-[1-(2-chloro-2-fluoroacetyl)pyrrolidin-3-yl]-6-fluoro-3-methoxy-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5,7,9(14)-pentaen-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;2-butyl-4-fluoropyrrolidine;ethane.

What is the SMILES notation for 2-amino-4-[13-[1-(2-chloro-2-fluoroacetyl)pyrrolidin-3-yl]-6-fluoro-3-methoxy-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5,7,9(14)-pentaen-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;2-butyl-4-fluoropyrrolidine;ethane?

The canonical SMILES for 2-amino-4-[13-[1-(2-chloro-2-fluoroacetyl)pyrrolidin-3-yl]-6-fluoro-3-methoxy-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5,7,9(14)-pentaen-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;2-butyl-4-fluoropyrrolidine;ethane is CC.CC.CCCCC1CC(F)CN1.COc1nc2c3c(cc(-c4ccc(F)c5sc(N)c(C#N)c45)c(F)c3n1)OCCN2C1CCN(C(=O)C(F)Cl)C1.

What is the InChIKey of 2-amino-4-[13-[1-(2-chloro-2-fluoroacetyl)pyrrolidin-3-yl]-6-fluoro-3-methoxy-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5,7,9(14)-pentaen-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;2-butyl-4-fluoropyrrolidine;ethane?

The InChIKey is GXTJLZBJTKEFGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20ClF3N6O3S.C8H16FN.2C2H6/c1-38-26-33-20-18-16(39-7-6-36(24(18)34-26)11-4-5-35(10-11)25(37)22(27)30)8-13(19(20)29)12-2-3-15(28)21-17(12)14(9-31)23(32)40-21;1-2-3-4-8-5-7(9)6-10-8;2*1-2/h2-3,8,11,22H,4-7,10,32H2,1H3;7-8,10H,2-6H2,1H3;2*1-2H3.

What are the key properties of 2-amino-4-[13-[1-(2-chloro-2-fluoroacetyl)pyrrolidin-3-yl]-6-fluoro-3-methoxy-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5,7,9(14)-pentaen-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;2-butyl-4-fluoropyrrolidine;ethane?

2-amino-4-[13-[1-(2-chloro-2-fluoroacetyl)pyrrolidin-3-yl]-6-fluoro-3-methoxy-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5,7,9(14)-pentaen-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;2-butyl-4-fluoropyrrolidine;ethane has a molecular weight of 794.36 g/mol, XLogP of 8.52, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-[13-[1-(2-chloro-2-fluoroacetyl)pyrrolidin-3-yl]-6-fluoro-3-methoxy-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5,7,9(14)-pentaen-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;2-butyl-4-fluoropyrrolidine;ethane is sourced from PubChem (CID 169182819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).