6-amino-5-[[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-6-fluoro-3-methoxy-8-(trifluoromethyl)-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]methyl]pyridine-3-carbonitrile

C28H17F5N8O2S — CID 176664201

About 6-amino-5-[[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-6-fluoro-3-methoxy-8-(trifluoromethyl)-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]methyl]pyridine-3-carbonitrile

6-amino-5-[[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-6-fluoro-3-methoxy-8-(trifluoromethyl)-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]methyl]pyridine-3-carbonitrile (PubChem CID 176664201) has the molecular formula C28H17F5N8O2S and a molecular weight of 624.56 g/mol. Its IUPAC name is 6-amino-5-[[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-6-fluoro-3-methoxy-8-(trifluoromethyl)-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]methyl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-amino-5-[[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-6-fluoro-3-methoxy-8-(trifluoromethyl)-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]methyl]pyridine-3-carbonitrile
• PubChem CID: 176664201
• Molecular Formula: C28H17F5N8O2S
• Molecular Weight: 624.56 g/mol
• Exact Mass: 624.11
• IUPAC Name: 6-amino-5-[[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-6-fluoro-3-methoxy-8-(trifluoromethyl)-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]methyl]pyridine-3-carbonitrile
• SMILES: COc1nc2c3c(c(C(F)(F)F)c(-c4ccc(F)c5sc(N)c(C#N)c45)c(F)c3n1)OCCN2Cc1cc(C#N)cnc1N
• InChI: InChI=1S/C28H17F5N8O2S/c1-42-27-39-21-18-22(43-5-4-41(26(18)40-27)10-12-6-11(7-34)9-38-24(12)36)19(28(31,32)33)17(20(21)30)13-2-3-15(29)23-16(13)14(8-35)25(37)44-23/h2-3,6,9H,4-5,10,37H2,1H3,(H2,36,38)
• InChIKey: VZVITVICAZBZRB-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 159.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	624.56
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 6-amino-5-[[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-6-fluoro-3-methoxy-8-(trifluoromethyl)-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]methyl]pyridine-3-carbonitrile?

The IUPAC name of 6-amino-5-[[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-6-fluoro-3-methoxy-8-(trifluoromethyl)-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]methyl]pyridine-3-carbonitrile (CID 176664201) is 6-amino-5-[[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-6-fluoro-3-methoxy-8-(trifluoromethyl)-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]methyl]pyridine-3-carbonitrile.

What is the SMILES notation for 6-amino-5-[[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-6-fluoro-3-methoxy-8-(trifluoromethyl)-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]methyl]pyridine-3-carbonitrile?

The canonical SMILES for 6-amino-5-[[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-6-fluoro-3-methoxy-8-(trifluoromethyl)-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]methyl]pyridine-3-carbonitrile is COc1nc2c3c(c(C(F)(F)F)c(-c4ccc(F)c5sc(N)c(C#N)c45)c(F)c3n1)OCCN2Cc1cc(C#N)cnc1N.

What is the InChIKey of 6-amino-5-[[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-6-fluoro-3-methoxy-8-(trifluoromethyl)-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]methyl]pyridine-3-carbonitrile?

The InChIKey is VZVITVICAZBZRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H17F5N8O2S/c1-42-27-39-21-18-22(43-5-4-41(26(18)40-27)10-12-6-11(7-34)9-38-24(12)36)19(28(31,32)33)17(20(21)30)13-2-3-15(29)23-16(13)14(8-35)25(37)44-23/h2-3,6,9H,4-5,10,37H2,1H3,(H2,36,38).

What are the key properties of 6-amino-5-[[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-6-fluoro-3-methoxy-8-(trifluoromethyl)-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]methyl]pyridine-3-carbonitrile?

6-amino-5-[[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-6-fluoro-3-methoxy-8-(trifluoromethyl)-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]methyl]pyridine-3-carbonitrile has a molecular weight of 624.56 g/mol, XLogP of 5.52, 4 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-5-[[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-6-fluoro-3-methoxy-8-(trifluoromethyl)-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]methyl]pyridine-3-carbonitrile is sourced from PubChem (CID 176664201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).