2-amino-4-[3-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-[[(1R)-2,2-difluoro-1-(phenylmethoxymethyl)cyclopropyl]methoxy]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-10-yl]-7-fluoro-1-benzothiophene-3-carbonitrile

C36H30F3N7O2S2 — CID 172588097

About 2-amino-4-[3-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-[[(1R)-2,2-difluoro-1-(phenylmethoxymethyl)cyclopropyl]methoxy]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-10-yl]-7-fluoro-1-benzothiophene-3-carbonitrile

2-amino-4-[3-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-[[(1R)-2,2-difluoro-1-(phenylmethoxymethyl)cyclopropyl]methoxy]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-10-yl]-7-fluoro-1-benzothiophene-3-carbonitrile (PubChem CID 172588097) has the molecular formula C36H30F3N7O2S2 and a molecular weight of 713.81 g/mol. Its IUPAC name is 2-amino-4-[3-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-[[(1R)-2,2-difluoro-1-(phenylmethoxymethyl)cyclopropyl]methoxy]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-10-yl]-7-fluoro-1-benzothiophene-3-carbonitrile.

Molecular Properties

• Compound Name: 2-amino-4-[3-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-[[(1R)-2,2-difluoro-1-(phenylmethoxymethyl)cyclopropyl]methoxy]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-10-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
• PubChem CID: 172588097
• Molecular Formula: C36H30F3N7O2S2
• Molecular Weight: 713.81 g/mol
• Exact Mass: 713.19
• IUPAC Name: 2-amino-4-[3-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-[[(1R)-2,2-difluoro-1-(phenylmethoxymethyl)cyclopropyl]methoxy]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-10-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
• SMILES: N#Cc1c(N)sc2c(F)ccc(-c3nccc4c3sc3nc(OC[C@]5(COCc6ccccc6)CC5(F)F)nc(N5CC6CCC(C5)N6)c34)c12
• InChI: InChI=1S/C36H30F3N7O2S2/c37-25-9-8-22(26-24(12-40)31(41)49-30(25)26)28-29-23(10-11-42-28)27-32(46-13-20-6-7-21(14-46)43-20)44-34(45-33(27)50-29)48-18-35(16-36(35,38)39)17-47-15-19-4-2-1-3-5-19/h1-5,8-11,20-21,43H,6-7,13-18,41H2/t20?,21?,35-/m1/s1
• InChIKey: CZVXKYJVNMRCHO-HARZFBFZSA-N
• XLogP: 7.28
• TPSA: 122.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	713.81
LogP ≤ 5	7.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[3-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-[[(1R)-2,2-difluoro-1-(phenylmethoxymethyl)cyclopropyl]methoxy]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-10-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

The IUPAC name of 2-amino-4-[3-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-[[(1R)-2,2-difluoro-1-(phenylmethoxymethyl)cyclopropyl]methoxy]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-10-yl]-7-fluoro-1-benzothiophene-3-carbonitrile (CID 172588097) is 2-amino-4-[3-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-[[(1R)-2,2-difluoro-1-(phenylmethoxymethyl)cyclopropyl]methoxy]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-10-yl]-7-fluoro-1-benzothiophene-3-carbonitrile.

What is the SMILES notation for 2-amino-4-[3-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-[[(1R)-2,2-difluoro-1-(phenylmethoxymethyl)cyclopropyl]methoxy]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-10-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

The canonical SMILES for 2-amino-4-[3-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-[[(1R)-2,2-difluoro-1-(phenylmethoxymethyl)cyclopropyl]methoxy]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-10-yl]-7-fluoro-1-benzothiophene-3-carbonitrile is N#Cc1c(N)sc2c(F)ccc(-c3nccc4c3sc3nc(OC[C@]5(COCc6ccccc6)CC5(F)F)nc(N5CC6CCC(C5)N6)c34)c12.

What is the InChIKey of 2-amino-4-[3-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-[[(1R)-2,2-difluoro-1-(phenylmethoxymethyl)cyclopropyl]methoxy]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-10-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

The InChIKey is CZVXKYJVNMRCHO-HARZFBFZSA-N. The full InChI is InChI=1S/C36H30F3N7O2S2/c37-25-9-8-22(26-24(12-40)31(41)49-30(25)26)28-29-23(10-11-42-28)27-32(46-13-20-6-7-21(14-46)43-20)44-34(45-33(27)50-29)48-18-35(16-36(35,38)39)17-47-15-19-4-2-1-3-5-19/h1-5,8-11,20-21,43H,6-7,13-18,41H2/t20?,21?,35-/m1/s1.

What are the key properties of 2-amino-4-[3-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-[[(1R)-2,2-difluoro-1-(phenylmethoxymethyl)cyclopropyl]methoxy]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-10-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

2-amino-4-[3-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-[[(1R)-2,2-difluoro-1-(phenylmethoxymethyl)cyclopropyl]methoxy]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-10-yl]-7-fluoro-1-benzothiophene-3-carbonitrile has a molecular weight of 713.81 g/mol, XLogP of 7.28, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-[3-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-[[(1R)-2,2-difluoro-1-(phenylmethoxymethyl)cyclopropyl]methoxy]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-10-yl]-7-fluoro-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 172588097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).