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

C21H19F3N6O5 — CID 134599131

IUPACtriazolo[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
SMILESCc1c(C(=O)C(=O)NC2(C(C)(F)F)COC2)c2n(c1C(=O)On1nnc3cccnc31)C[C@H](F)C2
InChIInChI=1S/C21H19F3N6O5/c1-10-14(16(31)18(32)26-21(8-34-9-21)20(2,23)24)13-6-11(22)7-29(13)15(10)19(33)35-30-17-12(27-28-30)4-3-5-25-17/h3-5,11H,6-9H2,1-2H3,(H,26,32)/t11-/m1/s1
InChIKeyTXNNESXFLDSTFT-LLVKDONJSA-N
MW492.41 g/mol
LogP0.82
Rot. Bonds6

About 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

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 (PubChem CID 134599131) has the molecular formula C21H19F3N6O5 and a molecular weight of 492.41 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametriazolo[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
PubChem CID134599131
Molecular FormulaC21H19F3N6O5
Molecular Weight492.41 g/mol
Exact Mass492.14
IUPAC Nametriazolo[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
SMILESCc1c(C(=O)C(=O)NC2(C(C)(F)F)COC2)c2n(c1C(=O)On1nnc3cccnc31)C[C@H](F)C2
InChIInChI=1S/C21H19F3N6O5/c1-10-14(16(31)18(32)26-21(8-34-9-21)20(2,23)24)13-6-11(22)7-29(13)15(10)19(33)35-30-17-12(27-28-30)4-3-5-25-17/h3-5,11H,6-9H2,1-2H3,(H,26,32)/t11-/m1/s1
InChIKeyTXNNESXFLDSTFT-LLVKDONJSA-N
XLogP0.82
TPSA130.23 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.41
LogP ≤ 50.82
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 (6R)-1-[2-[[3-(1,1-difluoroethyl)oxetan-3-yl]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-[[3-(1,1-difluoroethyl)oxetan-3-yl]amino]-2-oxoacetyl]-6-fluoro-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxylate (CID 134599131) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1c(C(=O)C(=O)NC2(C(C)(F)F)COC2)c2n(c1C(=O)On1nnc3cccnc31)C[C@H](F)C2.
What is the InChIKey of 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?
The InChIKey is TXNNESXFLDSTFT-LLVKDONJSA-N. The full InChI is InChI=1S/C21H19F3N6O5/c1-10-14(16(31)18(32)26-21(8-34-9-21)20(2,23)24)13-6-11(22)7-29(13)15(10)19(33)35-30-17-12(27-28-30)4-3-5-25-17/h3-5,11H,6-9H2,1-2H3,(H,26,32)/t11-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 492.41 g/mol, XLogP of 0.82, 6 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 (6R)-1-[2-[[3-(1,1-difluoroethyl)oxetan-3-yl]amino]-2-oxoacetyl]-6-fluoro-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxylate is sourced from PubChem (CID 134599131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).