3-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]prop-2-ynamide

C16H12Cl2FN3O2 — CID 69459031

IUPAC3-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]prop-2-ynamide
SMILESCC(Oc1cc(C#CC(N)=O)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C16H12Cl2FN3O2/c1-8(14-10(17)3-4-11(19)15(14)18)24-12-6-9(2-5-13(20)23)7-22-16(12)21/h3-4,6-8H,1H3,(H2,20,23)(H2,21,22)
InChIKeyBDVQDSUPKGMAOW-UHFFFAOYSA-N
MW368.20 g/mol
LogP3.09
Rot. Bonds3

About 3-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]prop-2-ynamide

3-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]prop-2-ynamide (PubChem CID 69459031) has the molecular formula C16H12Cl2FN3O2 and a molecular weight of 368.20 g/mol. Its IUPAC name is 3-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]prop-2-ynamide.

Molecular Properties

Compound Name3-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]prop-2-ynamide
PubChem CID69459031
Molecular FormulaC16H12Cl2FN3O2
Molecular Weight368.20 g/mol
Exact Mass367.03
IUPAC Name3-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]prop-2-ynamide
SMILESCC(Oc1cc(C#CC(N)=O)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C16H12Cl2FN3O2/c1-8(14-10(17)3-4-11(19)15(14)18)24-12-6-9(2-5-13(20)23)7-22-16(12)21/h3-4,6-8H,1H3,(H2,20,23)(H2,21,22)
InChIKeyBDVQDSUPKGMAOW-UHFFFAOYSA-N
XLogP3.09
TPSA91.23 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.20
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]prop-2-ynylurea
CID 21111143
6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridine-3-carbonitrile;5-bromo-3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridin-2-amine
CID 160915595
3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[3-(4-methylpiperazin-1-yl)but-1-ynyl]pyridin-2-amine
CID 72706720
CID 174733462
CID 174733462
3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(3-morpholin-4-ylbut-1-ynyl)pyridin-2-amine
CID 72706719
1-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]ethane-1,2-diol
CID 21111371
6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridazine-3-carboxylic acid
CID 67075849
3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-ethylpyridin-2-amine
CID 143190028
3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(4-fluorophenyl)pyridin-2-amine
CID 21110796
5-(6-bromo-3-pyridinyl)-3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridin-2-amine
CID 59599434
3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-methylimidazol-4-yl)pyridin-2-amine
CID 54579007
4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-N-ethylbenzamide
CID 58885740

Frequently Asked Questions

What is the IUPAC name of 3-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]prop-2-ynamide?
The IUPAC name of 3-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]prop-2-ynamide (CID 69459031) is 3-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]prop-2-ynamide.
What is the SMILES notation for 3-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]prop-2-ynamide?
The canonical SMILES for 3-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]prop-2-ynamide is CC(Oc1cc(C#CC(N)=O)cnc1N)c1c(Cl)ccc(F)c1Cl.
What is the InChIKey of 3-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]prop-2-ynamide?
The InChIKey is BDVQDSUPKGMAOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Cl2FN3O2/c1-8(14-10(17)3-4-11(19)15(14)18)24-12-6-9(2-5-13(20)23)7-22-16(12)21/h3-4,6-8H,1H3,(H2,20,23)(H2,21,22).
What are the key properties of 3-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]prop-2-ynamide?
3-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]prop-2-ynamide has a molecular weight of 368.20 g/mol, XLogP of 3.09, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]prop-2-ynamide is sourced from PubChem (CID 69459031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).