2-amino-4-[3-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-[[(1R)-2,2-difluoro-1-(hydroxymethyl)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

C29H24F3N7O2S2 — CID 172588152

About 2-amino-4-[3-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-[[(1R)-2,2-difluoro-1-(hydroxymethyl)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-(hydroxymethyl)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 172588152) has the molecular formula C29H24F3N7O2S2 and a molecular weight of 623.69 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-(hydroxymethyl)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-(hydroxymethyl)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: 172588152
• Molecular Formula: C29H24F3N7O2S2
• Molecular Weight: 623.69 g/mol
• Exact Mass: 623.14
• IUPAC Name: 2-amino-4-[3-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-[[(1R)-2,2-difluoro-1-(hydroxymethyl)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(CO)CC5(F)F)nc(N5CC6CCC(C5)N6)c34)c12
• InChI: InChI=1S/C29H24F3N7O2S2/c30-18-4-3-15(19-17(7-33)24(34)42-23(18)19)21-22-16(5-6-35-21)20-25(39-8-13-1-2-14(9-39)36-13)37-27(38-26(20)43-22)41-12-28(11-40)10-29(28,31)32/h3-6,13-14,36,40H,1-2,8-12,34H2/t13?,14?,28-/m1/s1
• InChIKey: GBEOFYZOAKLERZ-JUWKSMJHSA-N
• XLogP: 5.05
• TPSA: 133.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	623.69
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	3
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-(hydroxymethyl)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-(hydroxymethyl)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 172588152) is 2-amino-4-[3-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-[[(1R)-2,2-difluoro-1-(hydroxymethyl)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-(hydroxymethyl)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-(hydroxymethyl)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(CO)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-(hydroxymethyl)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 GBEOFYZOAKLERZ-JUWKSMJHSA-N. The full InChI is InChI=1S/C29H24F3N7O2S2/c30-18-4-3-15(19-17(7-33)24(34)42-23(18)19)21-22-16(5-6-35-21)20-25(39-8-13-1-2-14(9-39)36-13)37-27(38-26(20)43-22)41-12-28(11-40)10-29(28,31)32/h3-6,13-14,36,40H,1-2,8-12,34H2/t13?,14?,28-/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-(hydroxymethyl)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-(hydroxymethyl)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 623.69 g/mol, XLogP of 5.05, 6 rotatable bonds, 3 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-(hydroxymethyl)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 172588152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).