2-amino-4-[3-[4-[(5R)-1-(1,1-dihydroxyethoxymethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-6-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1,3,5-triazin-2-yl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile

C32H41FN10O5S — CID 176714310

About 2-amino-4-[3-[4-[(5R)-1-(1,1-dihydroxyethoxymethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-6-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1,3,5-triazin-2-yl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile

2-amino-4-[3-[4-[(5R)-1-(1,1-dihydroxyethoxymethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-6-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1,3,5-triazin-2-yl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile (PubChem CID 176714310) has the molecular formula C32H41FN10O5S and a molecular weight of 696.81 g/mol. Its IUPAC name is 2-amino-4-[3-[4-[(5R)-1-(1,1-dihydroxyethoxymethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-6-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1,3,5-triazin-2-yl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile.

Molecular Properties

• Compound Name: 2-amino-4-[3-[4-[(5R)-1-(1,1-dihydroxyethoxymethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-6-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1,3,5-triazin-2-yl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile
• PubChem CID: 176714310
• Molecular Formula: C32H41FN10O5S
• Molecular Weight: 696.81 g/mol
• Exact Mass: 696.30
• IUPAC Name: 2-amino-4-[3-[4-[(5R)-1-(1,1-dihydroxyethoxymethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-6-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1,3,5-triazin-2-yl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile
• SMILES: CC(O)(O)OCC12CC[C@H](CN(c3nc(OC[C@@]45CCCN4CC(F)C5)nc(-c4noc(C5(C)CCCc6sc(N)c(C#N)c65)n4)n3)C1)N2
• InChI: InChI=1S/C32H41FN10O5S/c1-29(7-3-5-21-22(29)20(12-34)23(35)49-21)26-36-25(41-48-26)24-37-27(42-14-19-6-9-31(15-42,40-19)16-47-30(2,44)45)39-28(38-24)46-17-32-8-4-10-43(32)13-18(33)11-32/h18-19,40,44-45H,3-11,13-17,35H2,1-2H3/t18?,19-,29?,31?,32+/m1/s1
• InChIKey: ZRYSMIKMDCLWGE-DOISHOEVSA-N
• XLogP: 2.02
• TPSA: 204.83 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	696.81
LogP ≤ 5	2.02
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[3-[4-[(5R)-1-(1,1-dihydroxyethoxymethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-6-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1,3,5-triazin-2-yl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile?

The IUPAC name of 2-amino-4-[3-[4-[(5R)-1-(1,1-dihydroxyethoxymethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-6-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1,3,5-triazin-2-yl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile (CID 176714310) is 2-amino-4-[3-[4-[(5R)-1-(1,1-dihydroxyethoxymethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-6-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1,3,5-triazin-2-yl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile.

What is the SMILES notation for 2-amino-4-[3-[4-[(5R)-1-(1,1-dihydroxyethoxymethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-6-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1,3,5-triazin-2-yl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile?

The canonical SMILES for 2-amino-4-[3-[4-[(5R)-1-(1,1-dihydroxyethoxymethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-6-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1,3,5-triazin-2-yl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile is CC(O)(O)OCC12CC[C@H](CN(c3nc(OC[C@@]45CCCN4CC(F)C5)nc(-c4noc(C5(C)CCCc6sc(N)c(C#N)c65)n4)n3)C1)N2.

What is the InChIKey of 2-amino-4-[3-[4-[(5R)-1-(1,1-dihydroxyethoxymethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-6-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1,3,5-triazin-2-yl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile?

The InChIKey is ZRYSMIKMDCLWGE-DOISHOEVSA-N. The full InChI is InChI=1S/C32H41FN10O5S/c1-29(7-3-5-21-22(29)20(12-34)23(35)49-21)26-36-25(41-48-26)24-37-27(42-14-19-6-9-31(15-42,40-19)16-47-30(2,44)45)39-28(38-24)46-17-32-8-4-10-43(32)13-18(33)11-32/h18-19,40,44-45H,3-11,13-17,35H2,1-2H3/t18?,19-,29?,31?,32+/m1/s1.

What are the key properties of 2-amino-4-[3-[4-[(5R)-1-(1,1-dihydroxyethoxymethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-6-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1,3,5-triazin-2-yl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile?

2-amino-4-[3-[4-[(5R)-1-(1,1-dihydroxyethoxymethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-6-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1,3,5-triazin-2-yl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile has a molecular weight of 696.81 g/mol, XLogP of 2.02, 9 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-[3-[4-[(5R)-1-(1,1-dihydroxyethoxymethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-6-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1,3,5-triazin-2-yl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 176714310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).