2-amino-7-fluoro-4-[6-fluoro-13-[5-fluoro-1-(trifluoromethyl)-2,3-dihydropyrrolo[2,3-b]pyridin-3-yl]-3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-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

C36H27F9N8O2S — CID 177217536

About 2-amino-7-fluoro-4-[6-fluoro-13-[5-fluoro-1-(trifluoromethyl)-2,3-dihydropyrrolo[2,3-b]pyridin-3-yl]-3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-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-7-fluoro-4-[6-fluoro-13-[5-fluoro-1-(trifluoromethyl)-2,3-dihydropyrrolo[2,3-b]pyridin-3-yl]-3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-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 177217536) has the molecular formula C36H27F9N8O2S and a molecular weight of 806.71 g/mol. Its IUPAC name is 2-amino-7-fluoro-4-[6-fluoro-13-[5-fluoro-1-(trifluoromethyl)-2,3-dihydropyrrolo[2,3-b]pyridin-3-yl]-3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-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-7-fluoro-4-[6-fluoro-13-[5-fluoro-1-(trifluoromethyl)-2,3-dihydropyrrolo[2,3-b]pyridin-3-yl]-3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-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: 177217536
• Molecular Formula: C36H27F9N8O2S
• Molecular Weight: 806.71 g/mol
• Exact Mass: 806.18
• IUPAC Name: 2-amino-7-fluoro-4-[6-fluoro-13-[5-fluoro-1-(trifluoromethyl)-2,3-dihydropyrrolo[2,3-b]pyridin-3-yl]-3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-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: N#Cc1c(N)sc2c(F)ccc(-c3c(C(F)(F)F)c4c5c(nc(OCC67CCCN6CCC7)nc5c3F)N(C3CN(C(F)(F)F)c5ncc(F)cc53)CCO4)c12
• InChI: InChI=1S/C36H27F9N8O2S/c37-16-11-18-21(14-53(36(43,44)45)31(18)48-13-16)52-9-10-54-28-24-27(49-33(50-32(24)52)55-15-34-5-1-7-51(34)8-2-6-34)26(39)23(25(28)35(40,41)42)17-3-4-20(38)29-22(17)19(12-46)30(47)56-29/h3-4,11,13,21H,1-2,5-10,14-15,47H2
• InChIKey: NSRFLJPIHLBIJE-UHFFFAOYSA-N
• XLogP: 8.08
• TPSA: 116.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	806.71
LogP ≤ 5	8.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-7-fluoro-4-[6-fluoro-13-[5-fluoro-1-(trifluoromethyl)-2,3-dihydropyrrolo[2,3-b]pyridin-3-yl]-3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-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-7-fluoro-4-[6-fluoro-13-[5-fluoro-1-(trifluoromethyl)-2,3-dihydropyrrolo[2,3-b]pyridin-3-yl]-3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-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 177217536) is 2-amino-7-fluoro-4-[6-fluoro-13-[5-fluoro-1-(trifluoromethyl)-2,3-dihydropyrrolo[2,3-b]pyridin-3-yl]-3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-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-7-fluoro-4-[6-fluoro-13-[5-fluoro-1-(trifluoromethyl)-2,3-dihydropyrrolo[2,3-b]pyridin-3-yl]-3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-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-7-fluoro-4-[6-fluoro-13-[5-fluoro-1-(trifluoromethyl)-2,3-dihydropyrrolo[2,3-b]pyridin-3-yl]-3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-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 N#Cc1c(N)sc2c(F)ccc(-c3c(C(F)(F)F)c4c5c(nc(OCC67CCCN6CCC7)nc5c3F)N(C3CN(C(F)(F)F)c5ncc(F)cc53)CCO4)c12.

What is the InChIKey of 2-amino-7-fluoro-4-[6-fluoro-13-[5-fluoro-1-(trifluoromethyl)-2,3-dihydropyrrolo[2,3-b]pyridin-3-yl]-3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-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 NSRFLJPIHLBIJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H27F9N8O2S/c37-16-11-18-21(14-53(36(43,44)45)31(18)48-13-16)52-9-10-54-28-24-27(49-33(50-32(24)52)55-15-34-5-1-7-51(34)8-2-6-34)26(39)23(25(28)35(40,41)42)17-3-4-20(38)29-22(17)19(12-46)30(47)56-29/h3-4,11,13,21H,1-2,5-10,14-15,47H2.

What are the key properties of 2-amino-7-fluoro-4-[6-fluoro-13-[5-fluoro-1-(trifluoromethyl)-2,3-dihydropyrrolo[2,3-b]pyridin-3-yl]-3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-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-7-fluoro-4-[6-fluoro-13-[5-fluoro-1-(trifluoromethyl)-2,3-dihydropyrrolo[2,3-b]pyridin-3-yl]-3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-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 806.71 g/mol, XLogP of 8.08, 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-[6-fluoro-13-[5-fluoro-1-(trifluoromethyl)-2,3-dihydropyrrolo[2,3-b]pyridin-3-yl]-3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-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 177217536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).