2-amino-4-[13-[1-(2-amino-3-pyridinyl)ethyl]-8-chloro-3-[[2-(2,2-difluoroethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-fluoro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile

C36H33ClF4N8O2S — CID 176664182

About 2-amino-4-[13-[1-(2-amino-3-pyridinyl)ethyl]-8-chloro-3-[[2-(2,2-difluoroethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-fluoro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile

2-amino-4-[13-[1-(2-amino-3-pyridinyl)ethyl]-8-chloro-3-[[2-(2,2-difluoroethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-fluoro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile (PubChem CID 176664182) has the molecular formula C36H33ClF4N8O2S and a molecular weight of 753.23 g/mol. Its IUPAC name is 2-amino-4-[13-[1-(2-amino-3-pyridinyl)ethyl]-8-chloro-3-[[2-(2,2-difluoroethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-fluoro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile.

Molecular Properties

• Compound Name: 2-amino-4-[13-[1-(2-amino-3-pyridinyl)ethyl]-8-chloro-3-[[2-(2,2-difluoroethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-fluoro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
• PubChem CID: 176664182
• Molecular Formula: C36H33ClF4N8O2S
• Molecular Weight: 753.23 g/mol
• Exact Mass: 752.21
• IUPAC Name: 2-amino-4-[13-[1-(2-amino-3-pyridinyl)ethyl]-8-chloro-3-[[2-(2,2-difluoroethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-fluoro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
• SMILES: CC(c1cccnc1N)N1CCOc2c(Cl)c(-c3ccc(F)c4sc(N)c(C#N)c34)c(F)c3nc(OCC45CCCN4CC(CC(F)F)C5)nc1c23
• InChI: InChI=1S/C36H33ClF4N8O2S/c1-17(19-4-2-8-45-32(19)43)49-10-11-50-30-26-29(28(41)25(27(30)37)20-5-6-22(38)31-24(20)21(14-42)33(44)52-31)46-35(47-34(26)49)51-16-36-7-3-9-48(36)15-18(13-36)12-23(39)40/h2,4-6,8,17-18,23H,3,7,9-13,15-16,44H2,1H3,(H2,43,45)
• InChIKey: CSYRZKXIVPBHSR-UHFFFAOYSA-N
• XLogP: 7.72
• TPSA: 139.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	753.23
LogP ≤ 5	7.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[13-[1-(2-amino-3-pyridinyl)ethyl]-8-chloro-3-[[2-(2,2-difluoroethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-fluoro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

The IUPAC name of 2-amino-4-[13-[1-(2-amino-3-pyridinyl)ethyl]-8-chloro-3-[[2-(2,2-difluoroethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-fluoro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile (CID 176664182) is 2-amino-4-[13-[1-(2-amino-3-pyridinyl)ethyl]-8-chloro-3-[[2-(2,2-difluoroethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-fluoro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile.

What is the SMILES notation for 2-amino-4-[13-[1-(2-amino-3-pyridinyl)ethyl]-8-chloro-3-[[2-(2,2-difluoroethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-fluoro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

The canonical SMILES for 2-amino-4-[13-[1-(2-amino-3-pyridinyl)ethyl]-8-chloro-3-[[2-(2,2-difluoroethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-fluoro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile is CC(c1cccnc1N)N1CCOc2c(Cl)c(-c3ccc(F)c4sc(N)c(C#N)c34)c(F)c3nc(OCC45CCCN4CC(CC(F)F)C5)nc1c23.

What is the InChIKey of 2-amino-4-[13-[1-(2-amino-3-pyridinyl)ethyl]-8-chloro-3-[[2-(2,2-difluoroethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-fluoro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

The InChIKey is CSYRZKXIVPBHSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H33ClF4N8O2S/c1-17(19-4-2-8-45-32(19)43)49-10-11-50-30-26-29(28(41)25(27(30)37)20-5-6-22(38)31-24(20)21(14-42)33(44)52-31)46-35(47-34(26)49)51-16-36-7-3-9-48(36)15-18(13-36)12-23(39)40/h2,4-6,8,17-18,23H,3,7,9-13,15-16,44H2,1H3,(H2,43,45).

What are the key properties of 2-amino-4-[13-[1-(2-amino-3-pyridinyl)ethyl]-8-chloro-3-[[2-(2,2-difluoroethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-fluoro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

2-amino-4-[13-[1-(2-amino-3-pyridinyl)ethyl]-8-chloro-3-[[2-(2,2-difluoroethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-fluoro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile has a molecular weight of 753.23 g/mol, XLogP of 7.72, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-[13-[1-(2-amino-3-pyridinyl)ethyl]-8-chloro-3-[[2-(2,2-difluoroethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-fluoro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 176664182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).