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

C31H36N6S — CID 167679369

IUPAC5-(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
SMILESC=C1C=C(CN2C[C@@H]3CC2C[C@H]3c2sc3[nH]c(-c4cn5ncnc5c(C)c4C)c(C(C)C)c3c2C)C=CN1
InChIInChI=1S/C31H36N6S/c1-16(2)26-27-20(6)29(24-11-23-10-22(24)13-36(23)12-21-7-8-32-17(3)9-21)38-31(27)35-28(26)25-14-37-30(33-15-34-37)19(5)18(25)4/h7-9,14-16,22-24,32,35H,3,10-13H2,1-2,4-6H3/t22-,23?,24+/m0/s1
InChIKeyREPSARZUJMSRRG-LIDAZEJRSA-N
MW524.74 g/mol
LogP6.72
Rot. Bonds5

About 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

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 (PubChem CID 167679369) has the molecular formula C31H36N6S and a molecular weight of 524.74 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-(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
PubChem CID167679369
Molecular FormulaC31H36N6S
Molecular Weight524.74 g/mol
Exact Mass524.27
IUPAC Name5-(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
SMILESC=C1C=C(CN2C[C@@H]3CC2C[C@H]3c2sc3[nH]c(-c4cn5ncnc5c(C)c4C)c(C(C)C)c3c2C)C=CN1
InChIInChI=1S/C31H36N6S/c1-16(2)26-27-20(6)29(24-11-23-10-22(24)13-36(23)12-21-7-8-32-17(3)9-21)38-31(27)35-28(26)25-14-37-30(33-15-34-37)19(5)18(25)4/h7-9,14-16,22-24,32,35H,3,10-13H2,1-2,4-6H3/t22-,23?,24+/m0/s1
InChIKeyREPSARZUJMSRRG-LIDAZEJRSA-N
XLogP6.72
TPSA61.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.74
LogP ≤ 56.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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
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-[(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
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
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-[(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
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
6-[(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]-2-methylidene-2λ6-thiaspiro[3.3]heptane 2-oxide
CID 167561618
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C1C=C(CN2C[C@@H]3CC2C[C@H]3c2sc3[nH]c(-c4cn5ncnc5c(C)c4C)c(C(C)C)c3c2C)C=CN1.
What is the InChIKey of 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?
The InChIKey is REPSARZUJMSRRG-LIDAZEJRSA-N. The full InChI is InChI=1S/C31H36N6S/c1-16(2)26-27-20(6)29(24-11-23-10-22(24)13-36(23)12-21-7-8-32-17(3)9-21)38-31(27)35-28(26)25-14-37-30(33-15-34-37)19(5)18(25)4/h7-9,14-16,22-24,32,35H,3,10-13H2,1-2,4-6H3/t22-,23?,24+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 524.74 g/mol, XLogP of 6.72, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167679369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).