triazolo[4,5-b]pyridin-3-yl (2R,4R)-7-[2-[(1-ethynyl-3,3-difluorocyclobutyl)amino]-2-oxoacetyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxylate

C23H18F2N6O4 — CID 134303000

IUPACtriazolo[4,5-b]pyridin-3-yl (2R,4R)-7-[2-[(1-ethynyl-3,3-difluorocyclobutyl)amino]-2-oxoacetyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxylate
SMILESC#CC1(NC(=O)C(=O)c2c(C)c(C(=O)On3nnc4cccnc43)n3c2C[C@H]2C[C@H]23)CC(F)(F)C1
InChIInChI=1S/C23H18F2N6O4/c1-3-22(9-23(24,25)10-22)27-20(33)18(32)16-11(2)17(30-14-7-12(14)8-15(16)30)21(34)35-31-19-13(28-29-31)5-4-6-26-19/h1,4-6,12,14H,7-10H2,2H3,(H,27,33)/t12-,14-/m1/s1
InChIKeyQVABDOBQGDWIBP-TZMCWYRMSA-N
MW480.43 g/mol
LogP1.42
Rot. Bonds5

About triazolo[4,5-b]pyridin-3-yl (2R,4R)-7-[2-[(1-ethynyl-3,3-difluorocyclobutyl)amino]-2-oxoacetyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxylate

triazolo[4,5-b]pyridin-3-yl (2R,4R)-7-[2-[(1-ethynyl-3,3-difluorocyclobutyl)amino]-2-oxoacetyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxylate (PubChem CID 134303000) has the molecular formula C23H18F2N6O4 and a molecular weight of 480.43 g/mol. Its IUPAC name is triazolo[4,5-b]pyridin-3-yl (2R,4R)-7-[2-[(1-ethynyl-3,3-difluorocyclobutyl)amino]-2-oxoacetyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxylate.

Molecular Properties

Compound Nametriazolo[4,5-b]pyridin-3-yl (2R,4R)-7-[2-[(1-ethynyl-3,3-difluorocyclobutyl)amino]-2-oxoacetyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxylate
PubChem CID134303000
Molecular FormulaC23H18F2N6O4
Molecular Weight480.43 g/mol
Exact Mass480.14
IUPAC Nametriazolo[4,5-b]pyridin-3-yl (2R,4R)-7-[2-[(1-ethynyl-3,3-difluorocyclobutyl)amino]-2-oxoacetyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxylate
SMILESC#CC1(NC(=O)C(=O)c2c(C)c(C(=O)On3nnc4cccnc43)n3c2C[C@H]2C[C@H]23)CC(F)(F)C1
InChIInChI=1S/C23H18F2N6O4/c1-3-22(9-23(24,25)10-22)27-20(33)18(32)16-11(2)17(30-14-7-12(14)8-15(16)30)21(34)35-31-19-13(28-29-31)5-4-6-26-19/h1,4-6,12,14H,7-10H2,2H3,(H,27,33)/t12-,14-/m1/s1
InChIKeyQVABDOBQGDWIBP-TZMCWYRMSA-N
XLogP1.42
TPSA121.00 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.43
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'ester_of_HOBT', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

triazolo[4,5-b]pyridin-3-yl (2R,4R)-7-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxylate
CID 134302827
triazolo[4,5-b]pyridin-3-yl (6R)-1-(2-ethoxy-2-oxoacetyl)-6-fluoro-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxylate
CID 134302852
[(3-Diazenylpyridin-2-yl)amino] 7-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxylate
CID 134302901
[(3-diazenyl-2-pyridinyl)amino] (6R)-1-[2-[(1-ethynyl-3,3-difluorocyclobutyl)amino]-2-oxoacetyl]-6-fluoro-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxylate
CID 134302938
triazolo[4,5-b]pyridin-3-yl 1-(2-ethoxy-2-oxoacetyl)-6-fluoro-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxylate
CID 134302993
[Amino-(3-amino-2-pyridinyl)amino] 7-[2-[(1-ethynyl-3,3-difluorocyclobutyl)amino]-2-oxoacetyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxylate
CID 134303003
triazolo[4,5-b]pyridin-3-yl (6R)-6-fluoro-2-methyl-1-[2-oxo-2-[[3-(trifluoromethyl)oxetan-3-yl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxylate
CID 134303034
triazolo[4,5-b]pyridin-3-yl (6R)-1-[2-[(1-ethynyl-3,3-difluorocyclobutyl)amino]-2-oxoacetyl]-6-fluoro-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxylate
CID 134599127
triazolo[4,5-b]pyridin-3-yl (6R)-1-[2-[[3-(1,1-difluoroethyl)oxetan-3-yl]amino]-2-oxoacetyl]-6-fluoro-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxylate
CID 134599131
[(3-Amino-2-pyridinyl)amino] 7-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxylate;azane;molecular hydrogen
CID 142295126
(7R)-1-[2-[(1-ethynyl-3,3-difluorocyclobutyl)amino]-2-oxoacetyl]-6-fluoro-2-methyl-7-(triazolo[4,5-b]pyridin-3-yl)-6,7-dihydro-5H-pyrrolizine-3-carboxylic acid
CID 156361427
(2R)-N-[2-(difluoromethyl)-3-fluoro-4-pyridinyl]-7-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide;(2R,4R)-N-[2-(difluoromethyl)-3-fluoro-4-pyridinyl]-7-[2-[(1-ethynyl-3,3-difluorocyclobutyl)amino]-2-oxoacetyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide;(2R,4R)-8-methyl-7-oxalo-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxylic acid;triazolo[4,5-b]pyridin-3-yl (2R,4R)-7-[2-[(1-ethynyl-3,3-difluorocyclobutyl)amino]-2-oxoacetyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxylate
CID 158741865

Frequently Asked Questions

What is the IUPAC name of triazolo[4,5-b]pyridin-3-yl (2R,4R)-7-[2-[(1-ethynyl-3,3-difluorocyclobutyl)amino]-2-oxoacetyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxylate?
The IUPAC name of triazolo[4,5-b]pyridin-3-yl (2R,4R)-7-[2-[(1-ethynyl-3,3-difluorocyclobutyl)amino]-2-oxoacetyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxylate (CID 134303000) is triazolo[4,5-b]pyridin-3-yl (2R,4R)-7-[2-[(1-ethynyl-3,3-difluorocyclobutyl)amino]-2-oxoacetyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxylate.
What is the SMILES notation for triazolo[4,5-b]pyridin-3-yl (2R,4R)-7-[2-[(1-ethynyl-3,3-difluorocyclobutyl)amino]-2-oxoacetyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxylate?
The canonical SMILES for triazolo[4,5-b]pyridin-3-yl (2R,4R)-7-[2-[(1-ethynyl-3,3-difluorocyclobutyl)amino]-2-oxoacetyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxylate is C#CC1(NC(=O)C(=O)c2c(C)c(C(=O)On3nnc4cccnc43)n3c2C[C@H]2C[C@H]23)CC(F)(F)C1.
What is the InChIKey of triazolo[4,5-b]pyridin-3-yl (2R,4R)-7-[2-[(1-ethynyl-3,3-difluorocyclobutyl)amino]-2-oxoacetyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxylate?
The InChIKey is QVABDOBQGDWIBP-TZMCWYRMSA-N. The full InChI is InChI=1S/C23H18F2N6O4/c1-3-22(9-23(24,25)10-22)27-20(33)18(32)16-11(2)17(30-14-7-12(14)8-15(16)30)21(34)35-31-19-13(28-29-31)5-4-6-26-19/h1,4-6,12,14H,7-10H2,2H3,(H,27,33)/t12-,14-/m1/s1.
What are the key properties of triazolo[4,5-b]pyridin-3-yl (2R,4R)-7-[2-[(1-ethynyl-3,3-difluorocyclobutyl)amino]-2-oxoacetyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxylate?
triazolo[4,5-b]pyridin-3-yl (2R,4R)-7-[2-[(1-ethynyl-3,3-difluorocyclobutyl)amino]-2-oxoacetyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxylate has a molecular weight of 480.43 g/mol, XLogP of 1.42, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for triazolo[4,5-b]pyridin-3-yl (2R,4R)-7-[2-[(1-ethynyl-3,3-difluorocyclobutyl)amino]-2-oxoacetyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxylate is sourced from PubChem (CID 134303000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).