7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-8-chloro-13-(1-ethenylpyrrolidin-3-yl)-3-ethyl-6-fluoro-4-azatricyclo[7.5.1.05,15]pentadeca-1,3,5,7,9(15)-pentaene-2-carbonitrile;ethane;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine

C41H46ClF3N6S — CID 169182767

About 7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-8-chloro-13-(1-ethenylpyrrolidin-3-yl)-3-ethyl-6-fluoro-4-azatricyclo[7.5.1.05,15]pentadeca-1,3,5,7,9(15)-pentaene-2-carbonitrile;ethane;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine

7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-8-chloro-13-(1-ethenylpyrrolidin-3-yl)-3-ethyl-6-fluoro-4-azatricyclo[7.5.1.05,15]pentadeca-1,3,5,7,9(15)-pentaene-2-carbonitrile;ethane;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine (PubChem CID 169182767) has the molecular formula C41H46ClF3N6S and a molecular weight of 747.38 g/mol. Its IUPAC name is 7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-8-chloro-13-(1-ethenylpyrrolidin-3-yl)-3-ethyl-6-fluoro-4-azatricyclo[7.5.1.05,15]pentadeca-1,3,5,7,9(15)-pentaene-2-carbonitrile;ethane;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine.

Molecular Properties

• Compound Name: 7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-8-chloro-13-(1-ethenylpyrrolidin-3-yl)-3-ethyl-6-fluoro-4-azatricyclo[7.5.1.05,15]pentadeca-1,3,5,7,9(15)-pentaene-2-carbonitrile;ethane;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
• PubChem CID: 169182767
• Molecular Formula: C41H46ClF3N6S
• Molecular Weight: 747.38 g/mol
• Exact Mass: 746.31
• IUPAC Name: 7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-8-chloro-13-(1-ethenylpyrrolidin-3-yl)-3-ethyl-6-fluoro-4-azatricyclo[7.5.1.05,15]pentadeca-1,3,5,7,9(15)-pentaene-2-carbonitrile;ethane;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
• SMILES: C=CN1CCC(C2CCCc3c(Cl)c(-c4ccc(F)c5sc(N)c(C#N)c45)c(F)c4nc(CC)c(C#N)c(c34)C2)C1.CC.FC1CC2CCCN2C1
• InChI: InChI=1S/C32H28ClF2N5S.C7H12FN.C2H6/c1-3-24-21(13-36)20-12-16(17-10-11-40(4-2)15-17)6-5-7-19-25(20)30(39-24)29(35)27(28(19)33)18-8-9-23(34)31-26(18)22(14-37)32(38)41-31;8-6-4-7-2-1-3-9(7)5-6;1-2/h4,8-9,16-17H,2-3,5-7,10-12,15,38H2,1H3;6-7H,1-5H2;1-2H3
• InChIKey: WAAHMMSPFXVBJD-UHFFFAOYSA-N
• XLogP: 10.12
• TPSA: 92.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	747.38
LogP ≤ 5	10.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-8-chloro-13-(1-ethenylpyrrolidin-3-yl)-3-ethyl-6-fluoro-4-azatricyclo[7.5.1.05,15]pentadeca-1,3,5,7,9(15)-pentaene-2-carbonitrile;ethane;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?

The IUPAC name of 7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-8-chloro-13-(1-ethenylpyrrolidin-3-yl)-3-ethyl-6-fluoro-4-azatricyclo[7.5.1.05,15]pentadeca-1,3,5,7,9(15)-pentaene-2-carbonitrile;ethane;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine (CID 169182767) is 7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-8-chloro-13-(1-ethenylpyrrolidin-3-yl)-3-ethyl-6-fluoro-4-azatricyclo[7.5.1.05,15]pentadeca-1,3,5,7,9(15)-pentaene-2-carbonitrile;ethane;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine.

What is the SMILES notation for 7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-8-chloro-13-(1-ethenylpyrrolidin-3-yl)-3-ethyl-6-fluoro-4-azatricyclo[7.5.1.05,15]pentadeca-1,3,5,7,9(15)-pentaene-2-carbonitrile;ethane;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?

The canonical SMILES for 7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-8-chloro-13-(1-ethenylpyrrolidin-3-yl)-3-ethyl-6-fluoro-4-azatricyclo[7.5.1.05,15]pentadeca-1,3,5,7,9(15)-pentaene-2-carbonitrile;ethane;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine is C=CN1CCC(C2CCCc3c(Cl)c(-c4ccc(F)c5sc(N)c(C#N)c45)c(F)c4nc(CC)c(C#N)c(c34)C2)C1.CC.FC1CC2CCCN2C1.

What is the InChIKey of 7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-8-chloro-13-(1-ethenylpyrrolidin-3-yl)-3-ethyl-6-fluoro-4-azatricyclo[7.5.1.05,15]pentadeca-1,3,5,7,9(15)-pentaene-2-carbonitrile;ethane;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?

The InChIKey is WAAHMMSPFXVBJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28ClF2N5S.C7H12FN.C2H6/c1-3-24-21(13-36)20-12-16(17-10-11-40(4-2)15-17)6-5-7-19-25(20)30(39-24)29(35)27(28(19)33)18-8-9-23(34)31-26(18)22(14-37)32(38)41-31;8-6-4-7-2-1-3-9(7)5-6;1-2/h4,8-9,16-17H,2-3,5-7,10-12,15,38H2,1H3;6-7H,1-5H2;1-2H3.

What are the key properties of 7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-8-chloro-13-(1-ethenylpyrrolidin-3-yl)-3-ethyl-6-fluoro-4-azatricyclo[7.5.1.05,15]pentadeca-1,3,5,7,9(15)-pentaene-2-carbonitrile;ethane;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?

7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-8-chloro-13-(1-ethenylpyrrolidin-3-yl)-3-ethyl-6-fluoro-4-azatricyclo[7.5.1.05,15]pentadeca-1,3,5,7,9(15)-pentaene-2-carbonitrile;ethane;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine has a molecular weight of 747.38 g/mol, XLogP of 10.12, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-8-chloro-13-(1-ethenylpyrrolidin-3-yl)-3-ethyl-6-fluoro-4-azatricyclo[7.5.1.05,15]pentadeca-1,3,5,7,9(15)-pentaene-2-carbonitrile;ethane;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine is sourced from PubChem (CID 169182767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).