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

C56H70N12O3S3 — CID 167217751

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

N-[[6-[2-[(5R)-2-[2-(azetidin-1-yl)-2-oxoethyl]-2-azabicyclo[2.2.1]heptan-5-yl]-3-methyl-4-propan-2-yl-6H-thieno[2,3-b]pyrrol-5-yl]-7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]-2-[(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]ethanesulfonamide (PubChem CID 167217751) has the molecular formula C56H70N12O3S3 and a molecular weight of 1055.46 g/mol. Its IUPAC name is N-[[6-[2-[(5R)-2-[2-(azetidin-1-yl)-2-oxoethyl]-2-azabicyclo[2.2.1]heptan-5-yl]-3-methyl-4-propan-2-yl-6H-thieno[2,3-b]pyrrol-5-yl]-7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]-2-[(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]ethanesulfonamide.

Molecular Properties

• Compound Name: N-[[6-[2-[(5R)-2-[2-(azetidin-1-yl)-2-oxoethyl]-2-azabicyclo[2.2.1]heptan-5-yl]-3-methyl-4-propan-2-yl-6H-thieno[2,3-b]pyrrol-5-yl]-7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]-2-[(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]ethanesulfonamide
• PubChem CID: 167217751
• Molecular Formula: C56H70N12O3S3
• Molecular Weight: 1055.46 g/mol
• Exact Mass: 1054.49
• IUPAC Name: N-[[6-[2-[(5R)-2-[2-(azetidin-1-yl)-2-oxoethyl]-2-azabicyclo[2.2.1]heptan-5-yl]-3-methyl-4-propan-2-yl-6H-thieno[2,3-b]pyrrol-5-yl]-7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]-2-[(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]ethanesulfonamide
• SMILES: Cc1c(-c2[nH]c3sc([C@@H]4CC5CC4CN5CCS(=O)(=O)NCc4nc5c(C)c(C)c(-c6[nH]c7sc([C@@H]8CC9CC8CN9CC(=O)N8CCC8)c(C)c7c6C(C)C)cn5n4)c(C)c3c2C(C)C)cn2ncnc2c1C
• InChI: InChI=1S/C56H70N12O3S3/c1-27(2)45-47-33(9)51(72-55(47)61-49(45)41-23-67-53(57-26-58-67)31(7)29(41)5)39-18-37-16-35(39)21-65(37)14-15-74(70,71)59-20-43-60-54-32(8)30(6)42(24-68(54)63-43)50-46(28(3)4)48-34(10)52(73-56(48)62-50)40-19-38-17-36(40)22-66(38)25-44(69)64-12-11-13-64/h23-24,26-28,35-40,59,61-62H,11-22,25H2,1-10H3/t35?,36?,37?,38?,39-,40-/m1/s1
• InChIKey: SBYXNBNNRPHJAJ-WRGXHSNHSA-N
• XLogP: 10.00
• TPSA: 164.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1055.46
LogP ≤ 5	10.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

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

The IUPAC name of N-[[6-[2-[(5R)-2-[2-(azetidin-1-yl)-2-oxoethyl]-2-azabicyclo[2.2.1]heptan-5-yl]-3-methyl-4-propan-2-yl-6H-thieno[2,3-b]pyrrol-5-yl]-7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]-2-[(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]ethanesulfonamide (CID 167217751) is N-[[6-[2-[(5R)-2-[2-(azetidin-1-yl)-2-oxoethyl]-2-azabicyclo[2.2.1]heptan-5-yl]-3-methyl-4-propan-2-yl-6H-thieno[2,3-b]pyrrol-5-yl]-7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]-2-[(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]ethanesulfonamide.

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

The canonical SMILES for N-[[6-[2-[(5R)-2-[2-(azetidin-1-yl)-2-oxoethyl]-2-azabicyclo[2.2.1]heptan-5-yl]-3-methyl-4-propan-2-yl-6H-thieno[2,3-b]pyrrol-5-yl]-7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]-2-[(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]ethanesulfonamide is Cc1c(-c2[nH]c3sc([C@@H]4CC5CC4CN5CCS(=O)(=O)NCc4nc5c(C)c(C)c(-c6[nH]c7sc([C@@H]8CC9CC8CN9CC(=O)N8CCC8)c(C)c7c6C(C)C)cn5n4)c(C)c3c2C(C)C)cn2ncnc2c1C.

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

The InChIKey is SBYXNBNNRPHJAJ-WRGXHSNHSA-N. The full InChI is InChI=1S/C56H70N12O3S3/c1-27(2)45-47-33(9)51(72-55(47)61-49(45)41-23-67-53(57-26-58-67)31(7)29(41)5)39-18-37-16-35(39)21-65(37)14-15-74(70,71)59-20-43-60-54-32(8)30(6)42(24-68(54)63-43)50-46(28(3)4)48-34(10)52(73-56(48)62-50)40-19-38-17-36(40)22-66(38)25-44(69)64-12-11-13-64/h23-24,26-28,35-40,59,61-62H,11-22,25H2,1-10H3/t35?,36?,37?,38?,39-,40-/m1/s1.

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

N-[[6-[2-[(5R)-2-[2-(azetidin-1-yl)-2-oxoethyl]-2-azabicyclo[2.2.1]heptan-5-yl]-3-methyl-4-propan-2-yl-6H-thieno[2,3-b]pyrrol-5-yl]-7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]-2-[(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]ethanesulfonamide has a molecular weight of 1055.46 g/mol, XLogP of 10.00, 14 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[6-[2-[(5R)-2-[2-(azetidin-1-yl)-2-oxoethyl]-2-azabicyclo[2.2.1]heptan-5-yl]-3-methyl-4-propan-2-yl-6H-thieno[2,3-b]pyrrol-5-yl]-7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]-2-[(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]ethanesulfonamide is sourced from PubChem (CID 167217751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).