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

C14H11ClF3N3O3 — CID 23000557

IUPAC2-[5-chloro-2-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino]-3-fluoro-4-pyridinyl]acetic acid
SMILESO=C(O)Cc1c(Cl)cnc(NCC(F)(F)c2cccc[n+]2[O-])c1F
InChIInChI=1S/C14H11ClF3N3O3/c15-9-6-19-13(12(16)8(9)5-11(22)23)20-7-14(17,18)10-3-1-2-4-21(10)24/h1-4,6H,5,7H2,(H,19,20)(H,22,23)
InChIKeyQEPWPBHBZHPDIK-UHFFFAOYSA-N
MW361.71 g/mol
LogP2.34
Rot. Bonds6

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

2-[5-chloro-2-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino]-3-fluoro-4-pyridinyl]acetic acid (PubChem CID 23000557) has the molecular formula C14H11ClF3N3O3 and a molecular weight of 361.71 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]acetic acid.

Molecular Properties

Compound Name2-[5-chloro-2-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino]-3-fluoro-4-pyridinyl]acetic acid
PubChem CID23000557
Molecular FormulaC14H11ClF3N3O3
Molecular Weight361.71 g/mol
Exact Mass361.04
IUPAC Name2-[5-chloro-2-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino]-3-fluoro-4-pyridinyl]acetic acid
SMILESO=C(O)Cc1c(Cl)cnc(NCC(F)(F)c2cccc[n+]2[O-])c1F
InChIInChI=1S/C14H11ClF3N3O3/c15-9-6-19-13(12(16)8(9)5-11(22)23)20-7-14(17,18)10-3-1-2-4-21(10)24/h1-4,6H,5,7H2,(H,19,20)(H,22,23)
InChIKeyQEPWPBHBZHPDIK-UHFFFAOYSA-N
XLogP2.34
TPSA89.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.71
LogP ≤ 52.34
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]acetic 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]acetic acid (CID 23000557) is 2-[5-chloro-2-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino]-3-fluoro-4-pyridinyl]acetic 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]acetic 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]acetic acid is O=C(O)Cc1c(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]acetic acid?
The InChIKey is QEPWPBHBZHPDIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClF3N3O3/c15-9-6-19-13(12(16)8(9)5-11(22)23)20-7-14(17,18)10-3-1-2-4-21(10)24/h1-4,6H,5,7H2,(H,19,20)(H,22,23).
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]acetic acid?
2-[5-chloro-2-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino]-3-fluoro-4-pyridinyl]acetic acid has a molecular weight of 361.71 g/mol, XLogP of 2.34, 6 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]acetic acid is sourced from PubChem (CID 23000557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).