1-[(4R,5R)-5-[5-(2,8-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]propan-2-one

C27H33N5OS — CID 167708624

About 1-[(4R,5R)-5-[5-(2,8-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]propan-2-one

1-[(4R,5R)-5-[5-(2,8-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]propan-2-one (PubChem CID 167708624) has the molecular formula C27H33N5OS and a molecular weight of 475.66 g/mol. Its IUPAC name is 1-[(4R,5R)-5-[5-(2,8-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]propan-2-one.

Molecular Properties

• Compound Name: 1-[(4R,5R)-5-[5-(2,8-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]propan-2-one
• PubChem CID: 167708624
• Molecular Formula: C27H33N5OS
• Molecular Weight: 475.66 g/mol
• Exact Mass: 475.24
• IUPAC Name: 1-[(4R,5R)-5-[5-(2,8-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]propan-2-one
• SMILES: CC(=O)CN1C[C@@H]2CC1C[C@H]2c1sc2[nH]c(-c3cc(C)c4nc(C)nn4c3)c(C(C)C)c2c1C
• InChI: InChI=1S/C27H33N5OS/c1-13(2)22-23-16(5)25(21-9-20-8-18(21)11-31(20)10-15(4)33)34-27(23)29-24(22)19-7-14(3)26-28-17(6)30-32(26)12-19/h7,12-13,18,20-21,29H,8-11H2,1-6H3/t18-,20?,21+/m0/s1
• InChIKey: YJSQACQXVIUYEU-MNBHBKLXSA-N
• XLogP: 5.75
• TPSA: 66.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.66
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[(4R,5R)-5-[5-(2,8-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]propan-2-one?

The IUPAC name of 1-[(4R,5R)-5-[5-(2,8-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]propan-2-one (CID 167708624) is 1-[(4R,5R)-5-[5-(2,8-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]propan-2-one.

What is the SMILES notation for 1-[(4R,5R)-5-[5-(2,8-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]propan-2-one?

The canonical SMILES for 1-[(4R,5R)-5-[5-(2,8-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]propan-2-one is CC(=O)CN1C[C@@H]2CC1C[C@H]2c1sc2[nH]c(-c3cc(C)c4nc(C)nn4c3)c(C(C)C)c2c1C.

What is the InChIKey of 1-[(4R,5R)-5-[5-(2,8-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]propan-2-one?

The InChIKey is YJSQACQXVIUYEU-MNBHBKLXSA-N. The full InChI is InChI=1S/C27H33N5OS/c1-13(2)22-23-16(5)25(21-9-20-8-18(21)11-31(20)10-15(4)33)34-27(23)29-24(22)19-7-14(3)26-28-17(6)30-32(26)12-19/h7,12-13,18,20-21,29H,8-11H2,1-6H3/t18-,20?,21+/m0/s1.

What are the key properties of 1-[(4R,5R)-5-[5-(2,8-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]propan-2-one?

1-[(4R,5R)-5-[5-(2,8-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]propan-2-one has a molecular weight of 475.66 g/mol, XLogP of 5.75, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4R,5R)-5-[5-(2,8-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]propan-2-one is sourced from PubChem (CID 167708624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).