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

C16H15ClF3N3O3 — CID 59085845

IUPACethyl 2-[5-chloro-2-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino]-3-fluoro-4-pyridinyl]acetate
SMILESCCOC(=O)Cc1c(Cl)cnc(NCC(F)(F)c2cccc[n+]2[O-])c1F
InChIInChI=1S/C16H15ClF3N3O3/c1-2-26-13(24)7-10-11(17)8-21-15(14(10)18)22-9-16(19,20)12-5-3-4-6-23(12)25/h3-6,8H,2,7,9H2,1H3,(H,21,22)
InChIKeyJVKSXKJARBCYBI-UHFFFAOYSA-N
MW389.76 g/mol
LogP2.82
Rot. Bonds7

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

ethyl 2-[5-chloro-2-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino]-3-fluoro-4-pyridinyl]acetate (PubChem CID 59085845) has the molecular formula C16H15ClF3N3O3 and a molecular weight of 389.76 g/mol. Its IUPAC name is ethyl 2-[5-chloro-2-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino]-3-fluoro-4-pyridinyl]acetate.

Molecular Properties

Compound Nameethyl 2-[5-chloro-2-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino]-3-fluoro-4-pyridinyl]acetate
PubChem CID59085845
Molecular FormulaC16H15ClF3N3O3
Molecular Weight389.76 g/mol
Exact Mass389.08
IUPAC Nameethyl 2-[5-chloro-2-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino]-3-fluoro-4-pyridinyl]acetate
SMILESCCOC(=O)Cc1c(Cl)cnc(NCC(F)(F)c2cccc[n+]2[O-])c1F
InChIInChI=1S/C16H15ClF3N3O3/c1-2-26-13(24)7-10-11(17)8-21-15(14(10)18)22-9-16(19,20)12-5-3-4-6-23(12)25/h3-6,8H,2,7,9H2,1H3,(H,21,22)
InChIKeyJVKSXKJARBCYBI-UHFFFAOYSA-N
XLogP2.82
TPSA78.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.76
LogP ≤ 52.82
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'}

Analyze ethyl 2-[5-chloro-2-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino]-3-fluoro-4-pyridinyl]acetate with MolForge

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Launch Full Analysis

Related Compounds

3-[[2-[5-chloro-2-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-3-fluoro-4-pyridinyl]acetyl]amino]-N-(diaminomethylidene)propanamide
CID 10115318
2-[5-chloro-2-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino]-3-fluoro-4-pyridinyl]-N-[(3-chlorophenyl)methyl]acetamide
CID 10299770
2-[5-chloro-2-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino]-3-fluoropyridin-4-yl]-N-[(2-fluorophenyl)methyl]acetamide
CID 23000554
(5-Chloro-2-{[2,2-difluoro-2-(1-oxido-2-pyridinyl)ethyl]amino}-3-fluoro-4-pyridinyl)acetic acid
CID 23000557
Ethyl(3-chloro-6-{[2,2-difluoro-2-(2-pyridinyl)ethyl]amino}-2,5-difluoro-4-pyridinyl)acetate
CID 23000565
Ethyl(2-{(tert-butoxycarbonyl)[2,2-difluoro-2-(2-pyridinyl)ethyl]amino}-5-chloro-3-fluoro-4-pyridinyl)acetate
CID 23000568
(5-Chloro-2-{[2,2-difluoro-2-(2-pyridinyl)ethyl]amino}-3-fluoro-4-pyridinyl)acetic acid
CID 23000569
Ethyl(5-chloro-2-{[2,2-difluoro-2-(2-pyridinyl)ethyl]amino}-3-fluoro-4-pyridinyl)acetate
CID 23000570
2-[2-[[2,2-Difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino]-3-fluoro-4-pyridinyl]butanoic acid
CID 23000572
2-[5-Chloro-2-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino]-3-fluoro-4-pyridinyl]butanoic acid
CID 23000574
{2-[(2,2-Difluoro-2-pyridin-2-ylethyl)amino]-3-fluoropyridin-4-yl}acetic acid
CID 23000576
(2-{[2,2-Difluoro-2-(1-oxidopyridin-2-yl)ethyl]amino}-3-fluoropyridin-4-yl)acetic acid
CID 23000586

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-chloro-2-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino]-3-fluoro-4-pyridinyl]acetate?
The IUPAC name of ethyl 2-[5-chloro-2-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino]-3-fluoro-4-pyridinyl]acetate (CID 59085845) is ethyl 2-[5-chloro-2-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino]-3-fluoro-4-pyridinyl]acetate.
What is the SMILES notation for ethyl 2-[5-chloro-2-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino]-3-fluoro-4-pyridinyl]acetate?
The canonical SMILES for ethyl 2-[5-chloro-2-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino]-3-fluoro-4-pyridinyl]acetate is CCOC(=O)Cc1c(Cl)cnc(NCC(F)(F)c2cccc[n+]2[O-])c1F.
What is the InChIKey of ethyl 2-[5-chloro-2-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino]-3-fluoro-4-pyridinyl]acetate?
The InChIKey is JVKSXKJARBCYBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClF3N3O3/c1-2-26-13(24)7-10-11(17)8-21-15(14(10)18)22-9-16(19,20)12-5-3-4-6-23(12)25/h3-6,8H,2,7,9H2,1H3,(H,21,22).
What are the key properties of ethyl 2-[5-chloro-2-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino]-3-fluoro-4-pyridinyl]acetate?
ethyl 2-[5-chloro-2-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino]-3-fluoro-4-pyridinyl]acetate has a molecular weight of 389.76 g/mol, XLogP of 2.82, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-chloro-2-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino]-3-fluoro-4-pyridinyl]acetate is sourced from PubChem (CID 59085845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).