2-amino-7-fluoro-4-[2-oxo-4-(4-prop-2-enoylpiperazin-1-yl)-12-pyridin-4-yloxy-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-8-yl]-1-benzothiophene-3-carbonitrile

C33H25F4N7O3S2 — CID 166531813

About 2-amino-7-fluoro-4-[2-oxo-4-(4-prop-2-enoylpiperazin-1-yl)-12-pyridin-4-yloxy-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-8-yl]-1-benzothiophene-3-carbonitrile

2-amino-7-fluoro-4-[2-oxo-4-(4-prop-2-enoylpiperazin-1-yl)-12-pyridin-4-yloxy-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-8-yl]-1-benzothiophene-3-carbonitrile (PubChem CID 166531813) has the molecular formula C33H25F4N7O3S2 and a molecular weight of 707.74 g/mol. Its IUPAC name is 2-amino-7-fluoro-4-[2-oxo-4-(4-prop-2-enoylpiperazin-1-yl)-12-pyridin-4-yloxy-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-8-yl]-1-benzothiophene-3-carbonitrile.

Molecular Properties

• Compound Name: 2-amino-7-fluoro-4-[2-oxo-4-(4-prop-2-enoylpiperazin-1-yl)-12-pyridin-4-yloxy-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-8-yl]-1-benzothiophene-3-carbonitrile
• PubChem CID: 166531813
• Molecular Formula: C33H25F4N7O3S2
• Molecular Weight: 707.74 g/mol
• Exact Mass: 707.14
• IUPAC Name: 2-amino-7-fluoro-4-[2-oxo-4-(4-prop-2-enoylpiperazin-1-yl)-12-pyridin-4-yloxy-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-8-yl]-1-benzothiophene-3-carbonitrile
• SMILES: C=CC(=O)N1CCN(c2nc(=O)n3c4c(c(-c5ccc(F)c6sc(N)c(C#N)c56)c(C(F)(F)F)cc24)SCC(Oc2ccncc2)C3)CC1
• InChI: InChI=1S/C33H25F4N7O3S2/c1-2-24(45)42-9-11-43(12-10-42)31-20-13-22(33(35,36)37)26(19-3-4-23(34)28-25(19)21(14-38)30(39)49-28)29-27(20)44(32(46)41-31)15-18(16-48-29)47-17-5-7-40-8-6-17/h2-8,13,18H,1,9-12,15-16,39H2
• InChIKey: WETCQDTWWFTKTM-UHFFFAOYSA-N
• XLogP: 5.67
• TPSA: 130.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	707.74
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-7-fluoro-4-[2-oxo-4-(4-prop-2-enoylpiperazin-1-yl)-12-pyridin-4-yloxy-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-8-yl]-1-benzothiophene-3-carbonitrile?

The IUPAC name of 2-amino-7-fluoro-4-[2-oxo-4-(4-prop-2-enoylpiperazin-1-yl)-12-pyridin-4-yloxy-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-8-yl]-1-benzothiophene-3-carbonitrile (CID 166531813) is 2-amino-7-fluoro-4-[2-oxo-4-(4-prop-2-enoylpiperazin-1-yl)-12-pyridin-4-yloxy-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-8-yl]-1-benzothiophene-3-carbonitrile.

What is the SMILES notation for 2-amino-7-fluoro-4-[2-oxo-4-(4-prop-2-enoylpiperazin-1-yl)-12-pyridin-4-yloxy-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-8-yl]-1-benzothiophene-3-carbonitrile?

The canonical SMILES for 2-amino-7-fluoro-4-[2-oxo-4-(4-prop-2-enoylpiperazin-1-yl)-12-pyridin-4-yloxy-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-8-yl]-1-benzothiophene-3-carbonitrile is C=CC(=O)N1CCN(c2nc(=O)n3c4c(c(-c5ccc(F)c6sc(N)c(C#N)c56)c(C(F)(F)F)cc24)SCC(Oc2ccncc2)C3)CC1.

What is the InChIKey of 2-amino-7-fluoro-4-[2-oxo-4-(4-prop-2-enoylpiperazin-1-yl)-12-pyridin-4-yloxy-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-8-yl]-1-benzothiophene-3-carbonitrile?

The InChIKey is WETCQDTWWFTKTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H25F4N7O3S2/c1-2-24(45)42-9-11-43(12-10-42)31-20-13-22(33(35,36)37)26(19-3-4-23(34)28-25(19)21(14-38)30(39)49-28)29-27(20)44(32(46)41-31)15-18(16-48-29)47-17-5-7-40-8-6-17/h2-8,13,18H,1,9-12,15-16,39H2.

What are the key properties of 2-amino-7-fluoro-4-[2-oxo-4-(4-prop-2-enoylpiperazin-1-yl)-12-pyridin-4-yloxy-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-8-yl]-1-benzothiophene-3-carbonitrile?

2-amino-7-fluoro-4-[2-oxo-4-(4-prop-2-enoylpiperazin-1-yl)-12-pyridin-4-yloxy-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-8-yl]-1-benzothiophene-3-carbonitrile has a molecular weight of 707.74 g/mol, XLogP of 5.67, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-7-fluoro-4-[2-oxo-4-(4-prop-2-enoylpiperazin-1-yl)-12-pyridin-4-yloxy-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-8-yl]-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 166531813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).