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

C23H21F2N7O5 — CID 134302827

IUPACtriazolo[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
SMILESCNC(=O)C1(NC(=O)C(=O)c2c(C)c(C(=O)On3nnc4cccnc43)n3c2C[C@H]2C[C@H]23)CC(F)(F)C1
InChIInChI=1S/C23H21F2N7O5/c1-10-15(17(33)19(34)28-22(21(36)26-2)8-23(24,25)9-22)14-7-11-6-13(11)31(14)16(10)20(35)37-32-18-12(29-30-32)4-3-5-27-18/h3-5,11,13H,6-9H2,1-2H3,(H,26,36)(H,28,34)/t11-,13-/m1/s1
InChIKeyIVMXGRJPDVPLLQ-DGCLKSJQSA-N
MW513.46 g/mol
LogP0.54
Rot. Bonds6

About 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

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 (PubChem CID 134302827) has the molecular formula C23H21F2N7O5 and a molecular weight of 513.46 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametriazolo[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
PubChem CID134302827
Molecular FormulaC23H21F2N7O5
Molecular Weight513.46 g/mol
Exact Mass513.16
IUPAC Nametriazolo[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
SMILESCNC(=O)C1(NC(=O)C(=O)c2c(C)c(C(=O)On3nnc4cccnc43)n3c2C[C@H]2C[C@H]23)CC(F)(F)C1
InChIInChI=1S/C23H21F2N7O5/c1-10-15(17(33)19(34)28-22(21(36)26-2)8-23(24,25)9-22)14-7-11-6-13(11)31(14)16(10)20(35)37-32-18-12(29-30-32)4-3-5-27-18/h3-5,11,13H,6-9H2,1-2H3,(H,26,36)(H,28,34)/t11-,13-/m1/s1
InChIKeyIVMXGRJPDVPLLQ-DGCLKSJQSA-N
XLogP0.54
TPSA150.10 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.46
LogP ≤ 50.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CNC(=O)C1(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-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxylate?
The InChIKey is IVMXGRJPDVPLLQ-DGCLKSJQSA-N. The full InChI is InChI=1S/C23H21F2N7O5/c1-10-15(17(33)19(34)28-22(21(36)26-2)8-23(24,25)9-22)14-7-11-6-13(11)31(14)16(10)20(35)37-32-18-12(29-30-32)4-3-5-27-18/h3-5,11,13H,6-9H2,1-2H3,(H,26,36)(H,28,34)/t11-,13-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 513.46 g/mol, XLogP of 0.54, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 134302827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).