2-amino-4-[13-[(1R)-1-(2-amino-3-pyridinyl)propyl]-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-(pentafluoro-λ6-sulfanyl)-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

C35H32F8N8O2S2 — CID 177216944

About 2-amino-4-[13-[(1R)-1-(2-amino-3-pyridinyl)propyl]-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-(pentafluoro-λ6-sulfanyl)-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-[(1R)-1-(2-amino-3-pyridinyl)propyl]-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-(pentafluoro-λ6-sulfanyl)-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 177216944) has the molecular formula C35H32F8N8O2S2 and a molecular weight of 812.81 g/mol. Its IUPAC name is 2-amino-4-[13-[(1R)-1-(2-amino-3-pyridinyl)propyl]-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-(pentafluoro-λ6-sulfanyl)-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-[(1R)-1-(2-amino-3-pyridinyl)propyl]-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-(pentafluoro-λ6-sulfanyl)-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: 177216944
• Molecular Formula: C35H32F8N8O2S2
• Molecular Weight: 812.81 g/mol
• Exact Mass: 812.20
• IUPAC Name: 2-amino-4-[13-[(1R)-1-(2-amino-3-pyridinyl)propyl]-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-(pentafluoro-λ6-sulfanyl)-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[C@H](c1cccnc1N)N1CCOc2c(S(F)(F)(F)(F)F)c(-c3ccc(F)c4sc(N)c(C#N)c34)c(F)c3nc(OC[C@@]45CCCN4C[C@H](F)C5)nc1c23
• InChI: InChI=1S/C35H32F8N8O2S2/c1-2-22(18-5-3-9-47-31(18)45)51-11-12-52-28-25-27(48-34(49-33(25)51)53-16-35-8-4-10-50(35)15-17(36)13-35)26(38)24(30(28)55(39,40,41,42)43)19-6-7-21(37)29-23(19)20(14-44)32(46)54-29/h3,5-7,9,17,22H,2,4,8,10-13,15-16,46H2,1H3,(H2,45,47)/t17-,22-,35+/m1/s1
• InChIKey: LXMQNSHYBHTZCW-FRFDJVMTSA-N
• XLogP: 9.18
• TPSA: 139.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	812.81
LogP ≤ 5	9.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[13-[(1R)-1-(2-amino-3-pyridinyl)propyl]-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-(pentafluoro-λ6-sulfanyl)-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-[(1R)-1-(2-amino-3-pyridinyl)propyl]-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-(pentafluoro-λ6-sulfanyl)-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 177216944) is 2-amino-4-[13-[(1R)-1-(2-amino-3-pyridinyl)propyl]-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-(pentafluoro-λ6-sulfanyl)-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-[(1R)-1-(2-amino-3-pyridinyl)propyl]-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-(pentafluoro-λ6-sulfanyl)-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-[(1R)-1-(2-amino-3-pyridinyl)propyl]-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-(pentafluoro-λ6-sulfanyl)-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[C@H](c1cccnc1N)N1CCOc2c(S(F)(F)(F)(F)F)c(-c3ccc(F)c4sc(N)c(C#N)c34)c(F)c3nc(OC[C@@]45CCCN4C[C@H](F)C5)nc1c23.

What is the InChIKey of 2-amino-4-[13-[(1R)-1-(2-amino-3-pyridinyl)propyl]-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-(pentafluoro-λ6-sulfanyl)-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 LXMQNSHYBHTZCW-FRFDJVMTSA-N. The full InChI is InChI=1S/C35H32F8N8O2S2/c1-2-22(18-5-3-9-47-31(18)45)51-11-12-52-28-25-27(48-34(49-33(25)51)53-16-35-8-4-10-50(35)15-17(36)13-35)26(38)24(30(28)55(39,40,41,42)43)19-6-7-21(37)29-23(19)20(14-44)32(46)54-29/h3,5-7,9,17,22H,2,4,8,10-13,15-16,46H2,1H3,(H2,45,47)/t17-,22-,35+/m1/s1.

What are the key properties of 2-amino-4-[13-[(1R)-1-(2-amino-3-pyridinyl)propyl]-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-(pentafluoro-λ6-sulfanyl)-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-[(1R)-1-(2-amino-3-pyridinyl)propyl]-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-(pentafluoro-λ6-sulfanyl)-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 812.81 g/mol, XLogP of 9.18, 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-[(1R)-1-(2-amino-3-pyridinyl)propyl]-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-(pentafluoro-λ6-sulfanyl)-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 177216944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).