2-[(1S,4R)-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]-N-(2-hydroxyethyl)-N-methylacetamide

C29H38N6O2S — CID 166052716

IUPAC2-[(1S,4R)-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]-N-(2-hydroxyethyl)-N-methylacetamide
SMILESCc1c(-c2[nH]c3sc(C4C[C@@H]5C[C@H]4CN5CC(=O)N(C)CCO)c(C)c3c2C(C)C)cn2ncnc2c1C
InChIInChI=1S/C29H38N6O2S/c1-15(2)24-25-18(5)27(21-10-20-9-19(21)11-34(20)13-23(37)33(6)7-8-36)38-29(25)32-26(24)22-12-35-28(30-14-31-35)17(4)16(22)3/h12,14-15,19-21,32,36H,7-11,13H2,1-6H3/t19-,20-,21?/m0/s1
InChIKeyWPQSXDUTAFIRSG-AHTKWCMKSA-N
MW534.73 g/mol
LogP4.62
Rot. Bonds7

About 2-[(1S,4R)-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]-N-(2-hydroxyethyl)-N-methylacetamide

2-[(1S,4R)-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]-N-(2-hydroxyethyl)-N-methylacetamide (PubChem CID 166052716) has the molecular formula C29H38N6O2S and a molecular weight of 534.73 g/mol. Its IUPAC name is 2-[(1S,4R)-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]-N-(2-hydroxyethyl)-N-methylacetamide.

Molecular Properties

Compound Name2-[(1S,4R)-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]-N-(2-hydroxyethyl)-N-methylacetamide
PubChem CID166052716
Molecular FormulaC29H38N6O2S
Molecular Weight534.73 g/mol
Exact Mass534.28
IUPAC Name2-[(1S,4R)-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]-N-(2-hydroxyethyl)-N-methylacetamide
SMILESCc1c(-c2[nH]c3sc(C4C[C@@H]5C[C@H]4CN5CC(=O)N(C)CCO)c(C)c3c2C(C)C)cn2ncnc2c1C
InChIInChI=1S/C29H38N6O2S/c1-15(2)24-25-18(5)27(21-10-20-9-19(21)11-34(20)13-23(37)33(6)7-8-36)38-29(25)32-26(24)22-12-35-28(30-14-31-35)17(4)16(22)3/h12,14-15,19-21,32,36H,7-11,13H2,1-6H3/t19-,20-,21?/m0/s1
InChIKeyWPQSXDUTAFIRSG-AHTKWCMKSA-N
XLogP4.62
TPSA89.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.73
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[(1S,4R)-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]-N-(2-hydroxyethyl)-N-methylacetamide with MolForge

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Related Compounds

2-[(1S,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[2.2.2]octan-2-yl]-N,N-dimethylacetamide
CID 167236864
1-[(1S,4R,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]propan-2-one
CID 167602892
1-[(4R,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]propan-2-one;molecular hydrogen
CID 167664847
2-[(4R,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]-N-ethylacetamide
CID 166052311
1-[(1R,5S)-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[2.2.2]octan-2-yl]propan-2-one
CID 167605530
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]-N-(3-hydroxycyclobutyl)acetamide
CID 166076981
2-[(4R,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]propane-1,3-diol
CID 166052459
2-[(4R,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]-N-[(2S)-2-fluoro-3,3-dimethylbutyl]acetamide
CID 167679996
2-[5-[3-methyl-4-propan-2-yl-5-(3,5,6-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-8-yl)-6H-thieno[2,3-b]pyrrol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]acetamide
CID 167511243
5-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-methyl-2-[(4R,5R)-2-[(2-methylidene-1H-pyridin-4-yl)methyl]-2-azabicyclo[2.2.1]heptan-5-yl]-4-propan-2-yl-6H-thieno[2,3-b]pyrrole
CID 167679369
[(4R,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]-[(2R,4S)-4-fluoropyrrolidin-2-yl]methanone
CID 166052314
2-[2-[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]-7-azabicyclo[2.2.1]heptan-7-yl]acetamide
CID 167237036

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,4R)-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]-N-(2-hydroxyethyl)-N-methylacetamide?
The IUPAC name of 2-[(1S,4R)-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]-N-(2-hydroxyethyl)-N-methylacetamide (CID 166052716) is 2-[(1S,4R)-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]-N-(2-hydroxyethyl)-N-methylacetamide.
What is the SMILES notation for 2-[(1S,4R)-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]-N-(2-hydroxyethyl)-N-methylacetamide?
The canonical SMILES for 2-[(1S,4R)-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]-N-(2-hydroxyethyl)-N-methylacetamide is Cc1c(-c2[nH]c3sc(C4C[C@@H]5C[C@H]4CN5CC(=O)N(C)CCO)c(C)c3c2C(C)C)cn2ncnc2c1C.
What is the InChIKey of 2-[(1S,4R)-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]-N-(2-hydroxyethyl)-N-methylacetamide?
The InChIKey is WPQSXDUTAFIRSG-AHTKWCMKSA-N. The full InChI is InChI=1S/C29H38N6O2S/c1-15(2)24-25-18(5)27(21-10-20-9-19(21)11-34(20)13-23(37)33(6)7-8-36)38-29(25)32-26(24)22-12-35-28(30-14-31-35)17(4)16(22)3/h12,14-15,19-21,32,36H,7-11,13H2,1-6H3/t19-,20-,21?/m0/s1.
What are the key properties of 2-[(1S,4R)-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]-N-(2-hydroxyethyl)-N-methylacetamide?
2-[(1S,4R)-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]-N-(2-hydroxyethyl)-N-methylacetamide has a molecular weight of 534.73 g/mol, XLogP of 4.62, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,4R)-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]-N-(2-hydroxyethyl)-N-methylacetamide is sourced from PubChem (CID 166052716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).