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

C30H38N6O2S — CID 166076981

IUPAC2-[(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
SMILESCc1c(-c2[nH]c3sc([C@@H]4CC5CC4CN5CC(=O)NC4CC(O)C4)c(C)c3c2C(C)C)cn2ncnc2c1C
InChIInChI=1S/C30H38N6O2S/c1-14(2)25-26-17(5)28(22-9-20-6-18(22)10-35(20)12-24(38)33-19-7-21(37)8-19)39-30(26)34-27(25)23-11-36-29(31-13-32-36)16(4)15(23)3/h11,13-14,18-22,34,37H,6-10,12H2,1-5H3,(H,33,38)/t18?,19?,20?,21?,22-/m1/s1
InChIKeyLKQIOQZQLSNCQD-QTTOCAHCSA-N
MW546.74 g/mol
LogP4.81
Rot. Bonds6

About 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

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 (PubChem CID 166076981) has the molecular formula C30H38N6O2S and a molecular weight of 546.74 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID166076981
Molecular FormulaC30H38N6O2S
Molecular Weight546.74 g/mol
Exact Mass546.28
IUPAC Name2-[(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
SMILESCc1c(-c2[nH]c3sc([C@@H]4CC5CC4CN5CC(=O)NC4CC(O)C4)c(C)c3c2C(C)C)cn2ncnc2c1C
InChIInChI=1S/C30H38N6O2S/c1-14(2)25-26-17(5)28(22-9-20-6-18(22)10-35(20)12-24(38)33-19-7-21(37)8-19)39-30(26)34-27(25)23-11-36-29(31-13-32-36)16(4)15(23)3/h11,13-14,18-22,34,37H,6-10,12H2,1-5H3,(H,33,38)/t18?,19?,20?,21?,22-/m1/s1
InChIKeyLKQIOQZQLSNCQD-QTTOCAHCSA-N
XLogP4.81
TPSA98.55 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.74
LogP ≤ 54.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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-[(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-[(2S)-2-fluoro-3,3-dimethylbutyl]acetamide
CID 167679996
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,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-[(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-[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
2-[(1S,4S)-6-[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]acetamide
CID 166052494

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1c(-c2[nH]c3sc([C@@H]4CC5CC4CN5CC(=O)NC4CC(O)C4)c(C)c3c2C(C)C)cn2ncnc2c1C.
What is the InChIKey of 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?
The InChIKey is LKQIOQZQLSNCQD-QTTOCAHCSA-N. The full InChI is InChI=1S/C30H38N6O2S/c1-14(2)25-26-17(5)28(22-9-20-6-18(22)10-35(20)12-24(38)33-19-7-21(37)8-19)39-30(26)34-27(25)23-11-36-29(31-13-32-36)16(4)15(23)3/h11,13-14,18-22,34,37H,6-10,12H2,1-5H3,(H,33,38)/t18?,19?,20?,21?,22-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 546.74 g/mol, XLogP of 4.81, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 166076981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).