2-amino-7-fluoro-4-[(11S)-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-13-[(2R,3R)-1-(3-fluoro-1,2,4-triazole-1-carbonyl)-2-methylpyrrolidin-3-yl]-11-methyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-1-benzothiophene-3-carbonitrile

C35H33F4N11O3S — CID 172627940

About 2-amino-7-fluoro-4-[(11S)-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-13-[(2R,3R)-1-(3-fluoro-1,2,4-triazole-1-carbonyl)-2-methylpyrrolidin-3-yl]-11-methyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-1-benzothiophene-3-carbonitrile

2-amino-7-fluoro-4-[(11S)-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-13-[(2R,3R)-1-(3-fluoro-1,2,4-triazole-1-carbonyl)-2-methylpyrrolidin-3-yl]-11-methyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-1-benzothiophene-3-carbonitrile (PubChem CID 172627940) has the molecular formula C35H33F4N11O3S and a molecular weight of 763.78 g/mol. Its IUPAC name is 2-amino-7-fluoro-4-[(11S)-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-13-[(2R,3R)-1-(3-fluoro-1,2,4-triazole-1-carbonyl)-2-methylpyrrolidin-3-yl]-11-methyl-10-oxa-2,4,8,13-tetrazatricyclo[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-[(11S)-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-13-[(2R,3R)-1-(3-fluoro-1,2,4-triazole-1-carbonyl)-2-methylpyrrolidin-3-yl]-11-methyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-1-benzothiophene-3-carbonitrile
• PubChem CID: 172627940
• Molecular Formula: C35H33F4N11O3S
• Molecular Weight: 763.78 g/mol
• Exact Mass: 763.24
• IUPAC Name: 2-amino-7-fluoro-4-[(11S)-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-13-[(2R,3R)-1-(3-fluoro-1,2,4-triazole-1-carbonyl)-2-methylpyrrolidin-3-yl]-11-methyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-1-benzothiophene-3-carbonitrile
• SMILES: C[C@@H]1[C@H](N2C[C@H](C)Oc3nc(-c4ccc(F)c5sc(N)c(C#N)c45)c(F)c4nc(OC[C@@]56CCCN5C[C@H](F)C6)nc2c34)CCN1C(=O)n1cnc(F)n1
• InChI: InChI=1S/C35H33F4N11O3S/c1-16-12-49(22-6-9-48(17(22)2)34(51)50-15-42-32(39)46-50)30-24-27(44-33(45-30)52-14-35-7-3-8-47(35)13-18(36)10-35)25(38)26(43-31(24)53-16)19-4-5-21(37)28-23(19)20(11-40)29(41)54-28/h4-5,15-18,22H,3,6-10,12-14,41H2,1-2H3/t16-,17+,18+,22+,35-/m0/s1
• InChIKey: TUPHQSCDCLUNHT-PVKCXGKOSA-N
• XLogP: 5.04
• TPSA: 164.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 5
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	763.78
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 2-amino-7-fluoro-4-[(11S)-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-13-[(2R,3R)-1-(3-fluoro-1,2,4-triazole-1-carbonyl)-2-methylpyrrolidin-3-yl]-11-methyl-10-oxa-2,4,8,13-tetrazatricyclo[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-[(11S)-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-13-[(2R,3R)-1-(3-fluoro-1,2,4-triazole-1-carbonyl)-2-methylpyrrolidin-3-yl]-11-methyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-1-benzothiophene-3-carbonitrile (CID 172627940) is 2-amino-7-fluoro-4-[(11S)-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-13-[(2R,3R)-1-(3-fluoro-1,2,4-triazole-1-carbonyl)-2-methylpyrrolidin-3-yl]-11-methyl-10-oxa-2,4,8,13-tetrazatricyclo[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-[(11S)-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-13-[(2R,3R)-1-(3-fluoro-1,2,4-triazole-1-carbonyl)-2-methylpyrrolidin-3-yl]-11-methyl-10-oxa-2,4,8,13-tetrazatricyclo[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-[(11S)-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-13-[(2R,3R)-1-(3-fluoro-1,2,4-triazole-1-carbonyl)-2-methylpyrrolidin-3-yl]-11-methyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-1-benzothiophene-3-carbonitrile is C[C@@H]1[C@H](N2C[C@H](C)Oc3nc(-c4ccc(F)c5sc(N)c(C#N)c45)c(F)c4nc(OC[C@@]56CCCN5C[C@H](F)C6)nc2c34)CCN1C(=O)n1cnc(F)n1.

What is the InChIKey of 2-amino-7-fluoro-4-[(11S)-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-13-[(2R,3R)-1-(3-fluoro-1,2,4-triazole-1-carbonyl)-2-methylpyrrolidin-3-yl]-11-methyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-1-benzothiophene-3-carbonitrile?

The InChIKey is TUPHQSCDCLUNHT-PVKCXGKOSA-N. The full InChI is InChI=1S/C35H33F4N11O3S/c1-16-12-49(22-6-9-48(17(22)2)34(51)50-15-42-32(39)46-50)30-24-27(44-33(45-30)52-14-35-7-3-8-47(35)13-18(36)10-35)25(38)26(43-31(24)53-16)19-4-5-21(37)28-23(19)20(11-40)29(41)54-28/h4-5,15-18,22H,3,6-10,12-14,41H2,1-2H3/t16-,17+,18+,22+,35-/m0/s1.

What are the key properties of 2-amino-7-fluoro-4-[(11S)-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-13-[(2R,3R)-1-(3-fluoro-1,2,4-triazole-1-carbonyl)-2-methylpyrrolidin-3-yl]-11-methyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-1-benzothiophene-3-carbonitrile?

2-amino-7-fluoro-4-[(11S)-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-13-[(2R,3R)-1-(3-fluoro-1,2,4-triazole-1-carbonyl)-2-methylpyrrolidin-3-yl]-11-methyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-1-benzothiophene-3-carbonitrile has a molecular weight of 763.78 g/mol, XLogP of 5.04, 5 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-7-fluoro-4-[(11S)-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-13-[(2R,3R)-1-(3-fluoro-1,2,4-triazole-1-carbonyl)-2-methylpyrrolidin-3-yl]-11-methyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 172627940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).