2-[2-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-fluoro-4-pyridinyl]butanoic acid

C21H24F3N3O5 — CID 23000588

IUPAC2-[2-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-fluoro-4-pyridinyl]butanoic acid
SMILESCCC(C(=O)O)c1ccnc(N(CC(F)(F)c2cccc[n+]2[O-])C(=O)OC(C)(C)C)c1F
InChIInChI=1S/C21H24F3N3O5/c1-5-13(18(28)29)14-9-10-25-17(16(14)22)26(19(30)32-20(2,3)4)12-21(23,24)15-8-6-7-11-27(15)31/h6-11,13H,5,12H2,1-4H3,(H,28,29)
InChIKeySKRAUHCFJBDJPW-UHFFFAOYSA-N
MW455.43 g/mol
LogP3.97
Rot. Bonds7

About 2-[2-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-fluoro-4-pyridinyl]butanoic acid

2-[2-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-fluoro-4-pyridinyl]butanoic acid (PubChem CID 23000588) has the molecular formula C21H24F3N3O5 and a molecular weight of 455.43 g/mol. Its IUPAC name is 2-[2-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-fluoro-4-pyridinyl]butanoic acid.

Molecular Properties

Compound Name2-[2-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-fluoro-4-pyridinyl]butanoic acid
PubChem CID23000588
Molecular FormulaC21H24F3N3O5
Molecular Weight455.43 g/mol
Exact Mass455.17
IUPAC Name2-[2-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-fluoro-4-pyridinyl]butanoic acid
SMILESCCC(C(=O)O)c1ccnc(N(CC(F)(F)c2cccc[n+]2[O-])C(=O)OC(C)(C)C)c1F
InChIInChI=1S/C21H24F3N3O5/c1-5-13(18(28)29)14-9-10-25-17(16(14)22)26(19(30)32-20(2,3)4)12-21(23,24)15-8-6-7-11-27(15)31/h6-11,13H,5,12H2,1-4H3,(H,28,29)
InChIKeySKRAUHCFJBDJPW-UHFFFAOYSA-N
XLogP3.97
TPSA106.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.43
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-fluoro-4-pyridinyl]butanoic acid?
The IUPAC name of 2-[2-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-fluoro-4-pyridinyl]butanoic acid (CID 23000588) is 2-[2-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-fluoro-4-pyridinyl]butanoic acid.
What is the SMILES notation for 2-[2-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-fluoro-4-pyridinyl]butanoic acid?
The canonical SMILES for 2-[2-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-fluoro-4-pyridinyl]butanoic acid is CCC(C(=O)O)c1ccnc(N(CC(F)(F)c2cccc[n+]2[O-])C(=O)OC(C)(C)C)c1F.
What is the InChIKey of 2-[2-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-fluoro-4-pyridinyl]butanoic acid?
The InChIKey is SKRAUHCFJBDJPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3N3O5/c1-5-13(18(28)29)14-9-10-25-17(16(14)22)26(19(30)32-20(2,3)4)12-21(23,24)15-8-6-7-11-27(15)31/h6-11,13H,5,12H2,1-4H3,(H,28,29).
What are the key properties of 2-[2-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-fluoro-4-pyridinyl]butanoic acid?
2-[2-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-fluoro-4-pyridinyl]butanoic acid has a molecular weight of 455.43 g/mol, XLogP of 3.97, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-fluoro-4-pyridinyl]butanoic acid is sourced from PubChem (CID 23000588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).