ethyl 2-[5-chloro-2-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-3,6-difluoro-4-pyridinyl]acetate

C16H14ClF4N3O2 — CID 23000565

IUPACethyl 2-[5-chloro-2-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-3,6-difluoro-4-pyridinyl]acetate
SMILESCCOC(=O)Cc1c(F)c(NCC(F)(F)c2ccccn2)nc(F)c1Cl
InChIInChI=1S/C16H14ClF4N3O2/c1-2-26-11(25)7-9-12(17)14(19)24-15(13(9)18)23-8-16(20,21)10-5-3-4-6-22-10/h3-6H,2,7-8H2,1H3,(H,23,24)
InChIKeyVHIMPLLHAPDGPV-UHFFFAOYSA-N
MW391.75 g/mol
LogP3.72
Rot. Bonds7

About ethyl 2-[5-chloro-2-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-3,6-difluoro-4-pyridinyl]acetate

ethyl 2-[5-chloro-2-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-3,6-difluoro-4-pyridinyl]acetate (PubChem CID 23000565) has the molecular formula C16H14ClF4N3O2 and a molecular weight of 391.75 g/mol. Its IUPAC name is ethyl 2-[5-chloro-2-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-3,6-difluoro-4-pyridinyl]acetate.

Molecular Properties

Compound Nameethyl 2-[5-chloro-2-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-3,6-difluoro-4-pyridinyl]acetate
PubChem CID23000565
Molecular FormulaC16H14ClF4N3O2
Molecular Weight391.75 g/mol
Exact Mass391.07
IUPAC Nameethyl 2-[5-chloro-2-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-3,6-difluoro-4-pyridinyl]acetate
SMILESCCOC(=O)Cc1c(F)c(NCC(F)(F)c2ccccn2)nc(F)c1Cl
InChIInChI=1S/C16H14ClF4N3O2/c1-2-26-11(25)7-9-12(17)14(19)24-15(13(9)18)23-8-16(20,21)10-5-3-4-6-22-10/h3-6H,2,7-8H2,1H3,(H,23,24)
InChIKeyVHIMPLLHAPDGPV-UHFFFAOYSA-N
XLogP3.72
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.75
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze ethyl 2-[5-chloro-2-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-3,6-difluoro-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
(5-Chloro-2-{[2,2-difluoro-2-(1-oxido-2-pyridinyl)ethyl]amino}-3-fluoro-4-pyridinyl)acetic acid
CID 23000557
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
Ethyl(2-{(tert-butoxycarbonyl)[2,2-difluoro-2-(2-pyridinyl)ethyl]amino}-5-chloro-3,6-difluoro-4-pyridinyl)acetate
CID 23000595
[Amino-[3-[[2-[5-chloro-2-[(2,2-difluoro-2-pyridin-1-ium-2-ylethyl)amino]-3-fluoropyridin-1-ium-4-yl]acetyl]amino]propanoylamino]methylidene]azanium;tris(2,2,2-trifluoroacetate)
CID 23000600
2-[5-Chloro-2-[(2,2-difluoro-2-pyridin-2-ylethyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,6-difluoro-4-pyridinyl]acetic acid
CID 23000609

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-chloro-2-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-3,6-difluoro-4-pyridinyl]acetate?
The IUPAC name of ethyl 2-[5-chloro-2-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-3,6-difluoro-4-pyridinyl]acetate (CID 23000565) is ethyl 2-[5-chloro-2-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-3,6-difluoro-4-pyridinyl]acetate.
What is the SMILES notation for ethyl 2-[5-chloro-2-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-3,6-difluoro-4-pyridinyl]acetate?
The canonical SMILES for ethyl 2-[5-chloro-2-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-3,6-difluoro-4-pyridinyl]acetate is CCOC(=O)Cc1c(F)c(NCC(F)(F)c2ccccn2)nc(F)c1Cl.
What is the InChIKey of ethyl 2-[5-chloro-2-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-3,6-difluoro-4-pyridinyl]acetate?
The InChIKey is VHIMPLLHAPDGPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClF4N3O2/c1-2-26-11(25)7-9-12(17)14(19)24-15(13(9)18)23-8-16(20,21)10-5-3-4-6-22-10/h3-6H,2,7-8H2,1H3,(H,23,24).
What are the key properties of ethyl 2-[5-chloro-2-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-3,6-difluoro-4-pyridinyl]acetate?
ethyl 2-[5-chloro-2-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-3,6-difluoro-4-pyridinyl]acetate has a molecular weight of 391.75 g/mol, XLogP of 3.72, 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-pyridin-2-ylethyl)amino]-3,6-difluoro-4-pyridinyl]acetate is sourced from PubChem (CID 23000565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).