ethyl 6-chloro-4-[(3,3-difluorocyclobutyl)amino]pyridine-3-carboxylate;ethyl 4,6-dichloropyridine-3-carboxylate

C20H20Cl3F2N3O4 — CID 159119007

IUPACethyl 6-chloro-4-[(3,3-difluorocyclobutyl)amino]pyridine-3-carboxylate;ethyl 4,6-dichloropyridine-3-carboxylate
SMILESCCOC(=O)c1cnc(Cl)cc1Cl.CCOC(=O)c1cnc(Cl)cc1NC1CC(F)(F)C1
InChIInChI=1S/C12H13ClF2N2O2.C8H7Cl2NO2/c1-2-19-11(18)8-6-16-10(13)3-9(8)17-7-4-12(14,15)5-7;1-2-13-8(12)5-4-11-7(10)3-6(5)9/h3,6-7H,2,4-5H2,1H3,(H,16,17);3-4H,2H2,1H3
InChIKeyKFLHYWBYARRWOU-UHFFFAOYSA-N
MW510.75 g/mol
LogP5.69
Rot. Bonds6

About ethyl 6-chloro-4-[(3,3-difluorocyclobutyl)amino]pyridine-3-carboxylate;ethyl 4,6-dichloropyridine-3-carboxylate

ethyl 6-chloro-4-[(3,3-difluorocyclobutyl)amino]pyridine-3-carboxylate;ethyl 4,6-dichloropyridine-3-carboxylate (PubChem CID 159119007) has the molecular formula C20H20Cl3F2N3O4 and a molecular weight of 510.75 g/mol. Its IUPAC name is ethyl 6-chloro-4-[(3,3-difluorocyclobutyl)amino]pyridine-3-carboxylate;ethyl 4,6-dichloropyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-chloro-4-[(3,3-difluorocyclobutyl)amino]pyridine-3-carboxylate;ethyl 4,6-dichloropyridine-3-carboxylate
PubChem CID159119007
Molecular FormulaC20H20Cl3F2N3O4
Molecular Weight510.75 g/mol
Exact Mass509.05
IUPAC Nameethyl 6-chloro-4-[(3,3-difluorocyclobutyl)amino]pyridine-3-carboxylate;ethyl 4,6-dichloropyridine-3-carboxylate
SMILESCCOC(=O)c1cnc(Cl)cc1Cl.CCOC(=O)c1cnc(Cl)cc1NC1CC(F)(F)C1
InChIInChI=1S/C12H13ClF2N2O2.C8H7Cl2NO2/c1-2-19-11(18)8-6-16-10(13)3-9(8)17-7-4-12(14,15)5-7;1-2-13-8(12)5-4-11-7(10)3-6(5)9/h3,6-7H,2,4-5H2,1H3,(H,16,17);3-4H,2H2,1H3
InChIKeyKFLHYWBYARRWOU-UHFFFAOYSA-N
XLogP5.69
TPSA90.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.75
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 4-amino-6-chloro-5-fluoronicotinate
CID 154644444
Methyl 4-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-yl-4-pyridinyl]amino]pyridine-3-carboxylate
CID 118211355
Ethyl 6-chloro-4-hydrazinylpyridine-3-carboxylate
CID 56773840
Methyl 4-amino-6-chloropyridine-3-carboxylate
CID 70700550
Ethyl 6-chloro-4-(ethylamino)nicotinate
CID 58009151
1,1-Dimethylethyl 2-chloro-4-(((1,1-dimethylethoxy)carbonyl)amino)-3-pyridinecarboxylate
CID 58093081
1,1-Dimethylethyl 6-chloro-4-[[(1,1-dimethylethoxy)carbonyl]amino]-3-pyridinecarboxylate
CID 58093265
Ethyl 6-chloro-4-(2-fluoro-4-methylanilino)nicotinate
CID 23630706
Ethyl 6-chloro-4-(2-fluoro-4-iodoanilino)nicotinate
CID 23631002
Ethyl 6-chloro-4-[2-fluoro-4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)anilino]nicotinate
CID 23631003
Methyl 4-[(4-chloro-2,5-difluorobenzoyl)amino]pyridine-3-carboxylate
CID 57753055
6-Chloro-4-[[1-(4-fluorophenyl)piperidin-4-yl]amino]pyridine-3-carboxylic acid
CID 58439807

Frequently Asked Questions

What is the IUPAC name of ethyl 6-chloro-4-[(3,3-difluorocyclobutyl)amino]pyridine-3-carboxylate;ethyl 4,6-dichloropyridine-3-carboxylate?
The IUPAC name of ethyl 6-chloro-4-[(3,3-difluorocyclobutyl)amino]pyridine-3-carboxylate;ethyl 4,6-dichloropyridine-3-carboxylate (CID 159119007) is ethyl 6-chloro-4-[(3,3-difluorocyclobutyl)amino]pyridine-3-carboxylate;ethyl 4,6-dichloropyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-chloro-4-[(3,3-difluorocyclobutyl)amino]pyridine-3-carboxylate;ethyl 4,6-dichloropyridine-3-carboxylate?
The canonical SMILES for ethyl 6-chloro-4-[(3,3-difluorocyclobutyl)amino]pyridine-3-carboxylate;ethyl 4,6-dichloropyridine-3-carboxylate is CCOC(=O)c1cnc(Cl)cc1Cl.CCOC(=O)c1cnc(Cl)cc1NC1CC(F)(F)C1.
What is the InChIKey of ethyl 6-chloro-4-[(3,3-difluorocyclobutyl)amino]pyridine-3-carboxylate;ethyl 4,6-dichloropyridine-3-carboxylate?
The InChIKey is KFLHYWBYARRWOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClF2N2O2.C8H7Cl2NO2/c1-2-19-11(18)8-6-16-10(13)3-9(8)17-7-4-12(14,15)5-7;1-2-13-8(12)5-4-11-7(10)3-6(5)9/h3,6-7H,2,4-5H2,1H3,(H,16,17);3-4H,2H2,1H3.
What are the key properties of ethyl 6-chloro-4-[(3,3-difluorocyclobutyl)amino]pyridine-3-carboxylate;ethyl 4,6-dichloropyridine-3-carboxylate?
ethyl 6-chloro-4-[(3,3-difluorocyclobutyl)amino]pyridine-3-carboxylate;ethyl 4,6-dichloropyridine-3-carboxylate has a molecular weight of 510.75 g/mol, XLogP of 5.69, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-chloro-4-[(3,3-difluorocyclobutyl)amino]pyridine-3-carboxylate;ethyl 4,6-dichloropyridine-3-carboxylate is sourced from PubChem (CID 159119007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).