2-[3-[(5R)-5-[5-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-methyl-4-propan-2-yl-6H-thieno[2,3-b]pyrrol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-1-methylsulfonylazetidin-3-yl]acetonitrile

C30H37N7O2S2 — CID 167217229

About 2-[3-[(5R)-5-[5-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-methyl-4-propan-2-yl-6H-thieno[2,3-b]pyrrol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-1-methylsulfonylazetidin-3-yl]acetonitrile

2-[3-[(5R)-5-[5-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-methyl-4-propan-2-yl-6H-thieno[2,3-b]pyrrol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-1-methylsulfonylazetidin-3-yl]acetonitrile (PubChem CID 167217229) has the molecular formula C30H37N7O2S2 and a molecular weight of 591.81 g/mol. Its IUPAC name is 2-[3-[(5R)-5-[5-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-methyl-4-propan-2-yl-6H-thieno[2,3-b]pyrrol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-1-methylsulfonylazetidin-3-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[3-[(5R)-5-[5-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-methyl-4-propan-2-yl-6H-thieno[2,3-b]pyrrol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-1-methylsulfonylazetidin-3-yl]acetonitrile
• PubChem CID: 167217229
• Molecular Formula: C30H37N7O2S2
• Molecular Weight: 591.81 g/mol
• Exact Mass: 591.25
• IUPAC Name: 2-[3-[(5R)-5-[5-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-methyl-4-propan-2-yl-6H-thieno[2,3-b]pyrrol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-1-methylsulfonylazetidin-3-yl]acetonitrile
• SMILES: Cc1c(-c2[nH]c3sc([C@@H]4CC5CC4CN5C4(CC#N)CN(S(C)(=O)=O)C4)c(C)c3c2C(C)C)cn2ncnc2c1C
• InChI: InChI=1S/C30H37N7O2S2/c1-16(2)24-25-19(5)27(40-29(25)34-26(24)23-12-37-28(32-15-33-37)18(4)17(23)3)22-10-21-9-20(22)11-36(21)30(7-8-31)13-35(14-30)41(6,38)39/h12,15-16,20-22,34H,7,9-11,13-14H2,1-6H3/t20?,21?,22-/m1/s1
• InChIKey: UZSDONJLJMKWMK-LZBANZJXSA-N
• XLogP: 5.09
• TPSA: 110.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.81
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(5R)-5-[5-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-methyl-4-propan-2-yl-6H-thieno[2,3-b]pyrrol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-1-methylsulfonylazetidin-3-yl]acetonitrile?

The IUPAC name of 2-[3-[(5R)-5-[5-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-methyl-4-propan-2-yl-6H-thieno[2,3-b]pyrrol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-1-methylsulfonylazetidin-3-yl]acetonitrile (CID 167217229) is 2-[3-[(5R)-5-[5-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-methyl-4-propan-2-yl-6H-thieno[2,3-b]pyrrol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-1-methylsulfonylazetidin-3-yl]acetonitrile.

What is the SMILES notation for 2-[3-[(5R)-5-[5-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-methyl-4-propan-2-yl-6H-thieno[2,3-b]pyrrol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-1-methylsulfonylazetidin-3-yl]acetonitrile?

The canonical SMILES for 2-[3-[(5R)-5-[5-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-methyl-4-propan-2-yl-6H-thieno[2,3-b]pyrrol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-1-methylsulfonylazetidin-3-yl]acetonitrile is Cc1c(-c2[nH]c3sc([C@@H]4CC5CC4CN5C4(CC#N)CN(S(C)(=O)=O)C4)c(C)c3c2C(C)C)cn2ncnc2c1C.

What is the InChIKey of 2-[3-[(5R)-5-[5-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-methyl-4-propan-2-yl-6H-thieno[2,3-b]pyrrol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-1-methylsulfonylazetidin-3-yl]acetonitrile?

The InChIKey is UZSDONJLJMKWMK-LZBANZJXSA-N. The full InChI is InChI=1S/C30H37N7O2S2/c1-16(2)24-25-19(5)27(40-29(25)34-26(24)23-12-37-28(32-15-33-37)18(4)17(23)3)22-10-21-9-20(22)11-36(21)30(7-8-31)13-35(14-30)41(6,38)39/h12,15-16,20-22,34H,7,9-11,13-14H2,1-6H3/t20?,21?,22-/m1/s1.

What are the key properties of 2-[3-[(5R)-5-[5-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-methyl-4-propan-2-yl-6H-thieno[2,3-b]pyrrol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-1-methylsulfonylazetidin-3-yl]acetonitrile?

2-[3-[(5R)-5-[5-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-methyl-4-propan-2-yl-6H-thieno[2,3-b]pyrrol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-1-methylsulfonylazetidin-3-yl]acetonitrile has a molecular weight of 591.81 g/mol, XLogP of 5.09, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(5R)-5-[5-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-methyl-4-propan-2-yl-6H-thieno[2,3-b]pyrrol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-1-methylsulfonylazetidin-3-yl]acetonitrile is sourced from PubChem (CID 167217229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).