[(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

C29H35FN6OS — CID 166052314

IUPAC[(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
SMILESCc1c(-c2[nH]c3sc([C@@H]4CC5C[C@H]4CN5C(=O)[C@H]4C[C@H](F)CN4)c(C)c3c2C(C)C)cn2ncnc2c1C
InChIInChI=1S/C29H35FN6OS/c1-13(2)23-24-16(5)26(20-8-19-6-17(20)10-35(19)29(37)22-7-18(30)9-31-22)38-28(24)34-25(23)21-11-36-27(32-12-33-36)15(4)14(21)3/h11-13,17-20,22,31,34H,6-10H2,1-5H3/t17-,18-,19?,20+,22+/m0/s1
InChIKeyAATAGTJEPYCCBT-SBNUYGHISA-N
MW534.71 g/mol
LogP5.39
Rot. Bonds4

About [(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

[(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 (PubChem CID 166052314) has the molecular formula C29H35FN6OS and a molecular weight of 534.71 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID166052314
Molecular FormulaC29H35FN6OS
Molecular Weight534.71 g/mol
Exact Mass534.26
IUPAC Name[(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
SMILESCc1c(-c2[nH]c3sc([C@@H]4CC5C[C@H]4CN5C(=O)[C@H]4C[C@H](F)CN4)c(C)c3c2C(C)C)cn2ncnc2c1C
InChIInChI=1S/C29H35FN6OS/c1-13(2)23-24-16(5)26(20-8-19-6-17(20)10-35(19)29(37)22-7-18(30)9-31-22)38-28(24)34-25(23)21-11-36-27(32-12-33-36)15(4)14(21)3/h11-13,17-20,22,31,34H,6-10H2,1-5H3/t17-,18-,19?,20+,22+/m0/s1
InChIKeyAATAGTJEPYCCBT-SBNUYGHISA-N
XLogP5.39
TPSA78.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.71
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [(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 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]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-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-[(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
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
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-[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-[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

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is Cc1c(-c2[nH]c3sc([C@@H]4CC5C[C@H]4CN5C(=O)[C@H]4C[C@H](F)CN4)c(C)c3c2C(C)C)cn2ncnc2c1C.
What is the InChIKey of [(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?
The InChIKey is AATAGTJEPYCCBT-SBNUYGHISA-N. The full InChI is InChI=1S/C29H35FN6OS/c1-13(2)23-24-16(5)26(20-8-19-6-17(20)10-35(19)29(37)22-7-18(30)9-31-22)38-28(24)34-25(23)21-11-36-27(32-12-33-36)15(4)14(21)3/h11-13,17-20,22,31,34H,6-10H2,1-5H3/t17-,18-,19?,20+,22+/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 534.71 g/mol, XLogP of 5.39, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 166052314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).