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

C24H22F2N6O5 — CID 159033076

IUPACtriazolo[4,5-b]pyridin-3-yl (2R,4R)-7-[2-[(3,3-difluoro-1-propanoylcyclobutyl)amino]-2-oxoacetyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxylate
SMILESCCC(=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/C24H22F2N6O5/c1-3-16(33)23(9-24(25,26)10-23)28-21(35)19(34)17-11(2)18(31-14-7-12(14)8-15(17)31)22(36)37-32-20-13(29-30-32)5-4-6-27-20/h4-6,12,14H,3,7-10H2,1-2H3,(H,28,35)/t12-,14-/m1/s1
InChIKeyMNDXWPZBAYCQCM-TZMCWYRMSA-N
MW512.47 g/mol
LogP1.77
Rot. Bonds7

About triazolo[4,5-b]pyridin-3-yl (2R,4R)-7-[2-[(3,3-difluoro-1-propanoylcyclobutyl)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-propanoylcyclobutyl)amino]-2-oxoacetyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxylate (PubChem CID 159033076) has the molecular formula C24H22F2N6O5 and a molecular weight of 512.47 g/mol. Its IUPAC name is triazolo[4,5-b]pyridin-3-yl (2R,4R)-7-[2-[(3,3-difluoro-1-propanoylcyclobutyl)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-propanoylcyclobutyl)amino]-2-oxoacetyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxylate
PubChem CID159033076
Molecular FormulaC24H22F2N6O5
Molecular Weight512.47 g/mol
Exact Mass512.16
IUPAC Nametriazolo[4,5-b]pyridin-3-yl (2R,4R)-7-[2-[(3,3-difluoro-1-propanoylcyclobutyl)amino]-2-oxoacetyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxylate
SMILESCCC(=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/C24H22F2N6O5/c1-3-16(33)23(9-24(25,26)10-23)28-21(35)19(34)17-11(2)18(31-14-7-12(14)8-15(17)31)22(36)37-32-20-13(29-30-32)5-4-6-27-20/h4-6,12,14H,3,7-10H2,1-2H3,(H,28,35)/t12-,14-/m1/s1
InChIKeyMNDXWPZBAYCQCM-TZMCWYRMSA-N
XLogP1.77
TPSA138.07 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.47
LogP ≤ 51.77
H-Bond Donors ≤ 51
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-propanoylcyclobutyl)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-propanoylcyclobutyl)amino]-2-oxoacetyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxylate (CID 159033076) is triazolo[4,5-b]pyridin-3-yl (2R,4R)-7-[2-[(3,3-difluoro-1-propanoylcyclobutyl)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-propanoylcyclobutyl)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-propanoylcyclobutyl)amino]-2-oxoacetyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxylate is CCC(=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-propanoylcyclobutyl)amino]-2-oxoacetyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxylate?
The InChIKey is MNDXWPZBAYCQCM-TZMCWYRMSA-N. The full InChI is InChI=1S/C24H22F2N6O5/c1-3-16(33)23(9-24(25,26)10-23)28-21(35)19(34)17-11(2)18(31-14-7-12(14)8-15(17)31)22(36)37-32-20-13(29-30-32)5-4-6-27-20/h4-6,12,14H,3,7-10H2,1-2H3,(H,28,35)/t12-,14-/m1/s1.
What are the key properties of triazolo[4,5-b]pyridin-3-yl (2R,4R)-7-[2-[(3,3-difluoro-1-propanoylcyclobutyl)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-propanoylcyclobutyl)amino]-2-oxoacetyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxylate has a molecular weight of 512.47 g/mol, XLogP of 1.77, 7 rotatable bonds, 1 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-propanoylcyclobutyl)amino]-2-oxoacetyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxylate is sourced from PubChem (CID 159033076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).