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

C29H23F4N7O2S — CID 177217112

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

2-amino-4-[13-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-3-ethoxy-6-fluoro-8-(trifluoromethyl)-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-1-benzothiophene-3-carbonitrile (PubChem CID 177217112) has the molecular formula C29H23F4N7O2S and a molecular weight of 609.61 g/mol. Its IUPAC name is 2-amino-4-[13-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-3-ethoxy-6-fluoro-8-(trifluoromethyl)-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-1-benzothiophene-3-carbonitrile.

Molecular Properties

• Compound Name: 2-amino-4-[13-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-3-ethoxy-6-fluoro-8-(trifluoromethyl)-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-1-benzothiophene-3-carbonitrile
• PubChem CID: 177217112
• Molecular Formula: C29H23F4N7O2S
• Molecular Weight: 609.61 g/mol
• Exact Mass: 609.16
• IUPAC Name: 2-amino-4-[13-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-3-ethoxy-6-fluoro-8-(trifluoromethyl)-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-1-benzothiophene-3-carbonitrile
• SMILES: CCOc1nc2c3c(c(C(F)(F)F)c(-c4cccc5sc(N)c(C#N)c45)c(F)c3n1)OCCN2[C@H](C)c1cccnc1N
• InChI: InChI=1S/C29H23F4N7O2S/c1-3-41-28-38-23-20-24(42-11-10-40(27(20)39-28)13(2)14-7-5-9-37-25(14)35)21(29(31,32)33)19(22(23)30)15-6-4-8-17-18(15)16(12-34)26(36)43-17/h4-9,13H,3,10-11,36H2,1-2H3,(H2,35,37)/t13-/m1/s1
• InChIKey: YAUZXENSWDHMEC-CYBMUJFWSA-N
• XLogP: 6.46
• TPSA: 136.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.61
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 2-amino-4-[13-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-3-ethoxy-6-fluoro-8-(trifluoromethyl)-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-1-benzothiophene-3-carbonitrile (CID 177217112) is 2-amino-4-[13-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-3-ethoxy-6-fluoro-8-(trifluoromethyl)-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-1-benzothiophene-3-carbonitrile.

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

The canonical SMILES for 2-amino-4-[13-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-3-ethoxy-6-fluoro-8-(trifluoromethyl)-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-1-benzothiophene-3-carbonitrile is CCOc1nc2c3c(c(C(F)(F)F)c(-c4cccc5sc(N)c(C#N)c45)c(F)c3n1)OCCN2[C@H](C)c1cccnc1N.

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

The InChIKey is YAUZXENSWDHMEC-CYBMUJFWSA-N. The full InChI is InChI=1S/C29H23F4N7O2S/c1-3-41-28-38-23-20-24(42-11-10-40(27(20)39-28)13(2)14-7-5-9-37-25(14)35)21(29(31,32)33)19(22(23)30)15-6-4-8-17-18(15)16(12-34)26(36)43-17/h4-9,13H,3,10-11,36H2,1-2H3,(H2,35,37)/t13-/m1/s1.

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

2-amino-4-[13-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-3-ethoxy-6-fluoro-8-(trifluoromethyl)-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-1-benzothiophene-3-carbonitrile has a molecular weight of 609.61 g/mol, XLogP of 6.46, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-[13-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-3-ethoxy-6-fluoro-8-(trifluoromethyl)-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 177217112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).