2-amino-4-[8-chloro-6-fluoro-3-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-13-(2-propan-2-yl-2-azabicyclo[2.2.2]octan-5-yl)-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

C36H40ClF2N7O2S — CID 176724747

About 2-amino-4-[8-chloro-6-fluoro-3-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-13-(2-propan-2-yl-2-azabicyclo[2.2.2]octan-5-yl)-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-[8-chloro-6-fluoro-3-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-13-(2-propan-2-yl-2-azabicyclo[2.2.2]octan-5-yl)-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 176724747) has the molecular formula C36H40ClF2N7O2S and a molecular weight of 708.28 g/mol. Its IUPAC name is 2-amino-4-[8-chloro-6-fluoro-3-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-13-(2-propan-2-yl-2-azabicyclo[2.2.2]octan-5-yl)-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-[8-chloro-6-fluoro-3-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-13-(2-propan-2-yl-2-azabicyclo[2.2.2]octan-5-yl)-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: 176724747
• Molecular Formula: C36H40ClF2N7O2S
• Molecular Weight: 708.28 g/mol
• Exact Mass: 707.26
• IUPAC Name: 2-amino-4-[8-chloro-6-fluoro-3-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-13-(2-propan-2-yl-2-azabicyclo[2.2.2]octan-5-yl)-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)N1CC2CCC1CC2N1CCOc2c(Cl)c(-c3ccc(F)c4sc(N)c(C#N)c34)c(F)c3nc(O[C@@H](C)[C@@H]4CCCN4C)nc1c23
• InChI: InChI=1S/C36H40ClF2N7O2S/c1-17(2)46-16-19-7-8-20(46)14-25(19)45-12-13-47-32-28-31(42-36(43-35(28)45)48-18(3)24-6-5-11-44(24)4)30(39)27(29(32)37)21-9-10-23(38)33-26(21)22(15-40)34(41)49-33/h9-10,17-20,24-25H,5-8,11-14,16,41H2,1-4H3/t18-,19?,20?,24-,25?/m0/s1
• InChIKey: QPGIGVSFOFXABL-VBAZQXQSSA-N
• XLogP: 7.22
• TPSA: 103.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	708.28
LogP ≤ 5	7.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[8-chloro-6-fluoro-3-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-13-(2-propan-2-yl-2-azabicyclo[2.2.2]octan-5-yl)-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-[8-chloro-6-fluoro-3-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-13-(2-propan-2-yl-2-azabicyclo[2.2.2]octan-5-yl)-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 176724747) is 2-amino-4-[8-chloro-6-fluoro-3-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-13-(2-propan-2-yl-2-azabicyclo[2.2.2]octan-5-yl)-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-[8-chloro-6-fluoro-3-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-13-(2-propan-2-yl-2-azabicyclo[2.2.2]octan-5-yl)-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-[8-chloro-6-fluoro-3-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-13-(2-propan-2-yl-2-azabicyclo[2.2.2]octan-5-yl)-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)N1CC2CCC1CC2N1CCOc2c(Cl)c(-c3ccc(F)c4sc(N)c(C#N)c34)c(F)c3nc(O[C@@H](C)[C@@H]4CCCN4C)nc1c23.

What is the InChIKey of 2-amino-4-[8-chloro-6-fluoro-3-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-13-(2-propan-2-yl-2-azabicyclo[2.2.2]octan-5-yl)-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 QPGIGVSFOFXABL-VBAZQXQSSA-N. The full InChI is InChI=1S/C36H40ClF2N7O2S/c1-17(2)46-16-19-7-8-20(46)14-25(19)45-12-13-47-32-28-31(42-36(43-35(28)45)48-18(3)24-6-5-11-44(24)4)30(39)27(29(32)37)21-9-10-23(38)33-26(21)22(15-40)34(41)49-33/h9-10,17-20,24-25H,5-8,11-14,16,41H2,1-4H3/t18-,19?,20?,24-,25?/m0/s1.

What are the key properties of 2-amino-4-[8-chloro-6-fluoro-3-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-13-(2-propan-2-yl-2-azabicyclo[2.2.2]octan-5-yl)-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-[8-chloro-6-fluoro-3-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-13-(2-propan-2-yl-2-azabicyclo[2.2.2]octan-5-yl)-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 708.28 g/mol, XLogP of 7.22, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-[8-chloro-6-fluoro-3-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-13-(2-propan-2-yl-2-azabicyclo[2.2.2]octan-5-yl)-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 176724747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).