2-[5-chloro-2-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino]-3-fluoro-4-pyridinyl]butanoic acid

C16H15ClF3N3O3 — CID 23000574

IUPAC2-[5-chloro-2-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino]-3-fluoro-4-pyridinyl]butanoic acid
SMILESCCC(C(=O)O)c1c(Cl)cnc(NCC(F)(F)c2cccc[n+]2[O-])c1F
InChIInChI=1S/C16H15ClF3N3O3/c1-2-9(15(24)25)12-10(17)7-21-14(13(12)18)22-8-16(19,20)11-5-3-4-6-23(11)26/h3-7,9H,2,8H2,1H3,(H,21,22)(H,24,25)
InChIKeyRMUSSGSCHLBLGM-UHFFFAOYSA-N
MW389.76 g/mol
LogP3.29
Rot. Bonds7

About 2-[5-chloro-2-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino]-3-fluoro-4-pyridinyl]butanoic acid

2-[5-chloro-2-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino]-3-fluoro-4-pyridinyl]butanoic acid (PubChem CID 23000574) has the molecular formula C16H15ClF3N3O3 and a molecular weight of 389.76 g/mol. Its IUPAC name is 2-[5-chloro-2-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino]-3-fluoro-4-pyridinyl]butanoic acid.

Molecular Properties

Compound Name2-[5-chloro-2-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino]-3-fluoro-4-pyridinyl]butanoic acid
PubChem CID23000574
Molecular FormulaC16H15ClF3N3O3
Molecular Weight389.76 g/mol
Exact Mass389.08
IUPAC Name2-[5-chloro-2-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino]-3-fluoro-4-pyridinyl]butanoic acid
SMILESCCC(C(=O)O)c1c(Cl)cnc(NCC(F)(F)c2cccc[n+]2[O-])c1F
InChIInChI=1S/C16H15ClF3N3O3/c1-2-9(15(24)25)12-10(17)7-21-14(13(12)18)22-8-16(19,20)11-5-3-4-6-23(11)26/h3-7,9H,2,8H2,1H3,(H,21,22)(H,24,25)
InChIKeyRMUSSGSCHLBLGM-UHFFFAOYSA-N
XLogP3.29
TPSA89.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.76
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[5-chloro-2-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino]-3-fluoro-4-pyridinyl]butanoic acid?
The IUPAC name of 2-[5-chloro-2-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino]-3-fluoro-4-pyridinyl]butanoic acid (CID 23000574) is 2-[5-chloro-2-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino]-3-fluoro-4-pyridinyl]butanoic acid.
What is the SMILES notation for 2-[5-chloro-2-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino]-3-fluoro-4-pyridinyl]butanoic acid?
The canonical SMILES for 2-[5-chloro-2-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino]-3-fluoro-4-pyridinyl]butanoic acid is CCC(C(=O)O)c1c(Cl)cnc(NCC(F)(F)c2cccc[n+]2[O-])c1F.
What is the InChIKey of 2-[5-chloro-2-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino]-3-fluoro-4-pyridinyl]butanoic acid?
The InChIKey is RMUSSGSCHLBLGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClF3N3O3/c1-2-9(15(24)25)12-10(17)7-21-14(13(12)18)22-8-16(19,20)11-5-3-4-6-23(11)26/h3-7,9H,2,8H2,1H3,(H,21,22)(H,24,25).
What are the key properties of 2-[5-chloro-2-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino]-3-fluoro-4-pyridinyl]butanoic acid?
2-[5-chloro-2-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino]-3-fluoro-4-pyridinyl]butanoic acid has a molecular weight of 389.76 g/mol, XLogP of 3.29, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-chloro-2-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino]-3-fluoro-4-pyridinyl]butanoic acid is sourced from PubChem (CID 23000574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).