3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(3,5-dimethyl-1H-pyrazol-4-yl)pyridin-2-amine

C18H17Cl2FN4O — CID 11654090

IUPAC3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(3,5-dimethyl-1H-pyrazol-4-yl)pyridin-2-amine
SMILESCc1n[nH]c(C)c1-c1cnc(N)c(OC(C)c2c(Cl)ccc(F)c2Cl)c1
InChIInChI=1S/C18H17Cl2FN4O/c1-8-15(9(2)25-24-8)11-6-14(18(22)23-7-11)26-10(3)16-12(19)4-5-13(21)17(16)20/h4-7,10H,1-3H3,(H2,22,23)(H,24,25)
InChIKeyIRXCSICESJPHTO-UHFFFAOYSA-N
MW395.27 g/mol
LogP5.26
Rot. Bonds4

About 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(3,5-dimethyl-1H-pyrazol-4-yl)pyridin-2-amine

3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(3,5-dimethyl-1H-pyrazol-4-yl)pyridin-2-amine (PubChem CID 11654090) has the molecular formula C18H17Cl2FN4O and a molecular weight of 395.27 g/mol. Its IUPAC name is 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(3,5-dimethyl-1H-pyrazol-4-yl)pyridin-2-amine.

Molecular Properties

Compound Name3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(3,5-dimethyl-1H-pyrazol-4-yl)pyridin-2-amine
PubChem CID11654090
Molecular FormulaC18H17Cl2FN4O
Molecular Weight395.27 g/mol
Exact Mass394.08
IUPAC Name3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(3,5-dimethyl-1H-pyrazol-4-yl)pyridin-2-amine
SMILESCc1n[nH]c(C)c1-c1cnc(N)c(OC(C)c2c(Cl)ccc(F)c2Cl)c1
InChIInChI=1S/C18H17Cl2FN4O/c1-8-15(9(2)25-24-8)11-6-14(18(22)23-7-11)26-10(3)16-12(19)4-5-13(21)17(16)20/h4-7,10H,1-3H3,(H2,22,23)(H,24,25)
InChIKeyIRXCSICESJPHTO-UHFFFAOYSA-N
XLogP5.26
TPSA76.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.27
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(3,5-dimethyl-1H-pyrazol-4-yl)pyridin-2-amine?
The IUPAC name of 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(3,5-dimethyl-1H-pyrazol-4-yl)pyridin-2-amine (CID 11654090) is 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(3,5-dimethyl-1H-pyrazol-4-yl)pyridin-2-amine.
What is the SMILES notation for 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(3,5-dimethyl-1H-pyrazol-4-yl)pyridin-2-amine?
The canonical SMILES for 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(3,5-dimethyl-1H-pyrazol-4-yl)pyridin-2-amine is Cc1n[nH]c(C)c1-c1cnc(N)c(OC(C)c2c(Cl)ccc(F)c2Cl)c1.
What is the InChIKey of 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(3,5-dimethyl-1H-pyrazol-4-yl)pyridin-2-amine?
The InChIKey is IRXCSICESJPHTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Cl2FN4O/c1-8-15(9(2)25-24-8)11-6-14(18(22)23-7-11)26-10(3)16-12(19)4-5-13(21)17(16)20/h4-7,10H,1-3H3,(H2,22,23)(H,24,25).
What are the key properties of 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(3,5-dimethyl-1H-pyrazol-4-yl)pyridin-2-amine?
3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(3,5-dimethyl-1H-pyrazol-4-yl)pyridin-2-amine has a molecular weight of 395.27 g/mol, XLogP of 5.26, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(3,5-dimethyl-1H-pyrazol-4-yl)pyridin-2-amine is sourced from PubChem (CID 11654090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).