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

C22H17F3N6O4 — CID 134599127

IUPACtriazolo[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
SMILESC#CC1(NC(=O)C(=O)c2c(C)c(C(=O)On3nnc4cccnc43)n3c2C[C@@H](F)C3)CC(F)(F)C1
InChIInChI=1S/C22H17F3N6O4/c1-3-21(9-22(24,25)10-21)27-19(33)17(32)15-11(2)16(30-8-12(23)7-14(15)30)20(34)35-31-18-13(28-29-31)5-4-6-26-18/h1,4-6,12H,7-10H2,2H3,(H,27,33)/t12-/m1/s1
InChIKeyQNYZVZANOAGVTH-GFCCVEGCSA-N
MW486.41 g/mol
LogP1.20
Rot. Bonds5

About 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

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 (PubChem CID 134599127) has the molecular formula C22H17F3N6O4 and a molecular weight of 486.41 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametriazolo[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
PubChem CID134599127
Molecular FormulaC22H17F3N6O4
Molecular Weight486.41 g/mol
Exact Mass486.13
IUPAC Nametriazolo[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
SMILESC#CC1(NC(=O)C(=O)c2c(C)c(C(=O)On3nnc4cccnc43)n3c2C[C@@H](F)C3)CC(F)(F)C1
InChIInChI=1S/C22H17F3N6O4/c1-3-21(9-22(24,25)10-21)27-19(33)17(32)15-11(2)16(30-8-12(23)7-14(15)30)20(34)35-31-18-13(28-29-31)5-4-6-26-18/h1,4-6,12H,7-10H2,2H3,(H,27,33)/t12-/m1/s1
InChIKeyQNYZVZANOAGVTH-GFCCVEGCSA-N
XLogP1.20
TPSA121.00 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.41
LogP ≤ 51.20
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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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C#CC1(NC(=O)C(=O)c2c(C)c(C(=O)On3nnc4cccnc43)n3c2C[C@@H](F)C3)CC(F)(F)C1.
What is the InChIKey of 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?
The InChIKey is QNYZVZANOAGVTH-GFCCVEGCSA-N. The full InChI is InChI=1S/C22H17F3N6O4/c1-3-21(9-22(24,25)10-21)27-19(33)17(32)15-11(2)16(30-8-12(23)7-14(15)30)20(34)35-31-18-13(28-29-31)5-4-6-26-18/h1,4-6,12H,7-10H2,2H3,(H,27,33)/t12-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 486.41 g/mol, XLogP of 1.20, 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 (6R)-1-[2-[(1-ethynyl-3,3-difluorocyclobutyl)amino]-2-oxoacetyl]-6-fluoro-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxylate is sourced from PubChem (CID 134599127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).