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

C20H20Cl2FN5O — CID 11647759

IUPAC5-[1-(azetidin-3-ylmethyl)pyrazol-4-yl]-3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridin-2-amine
SMILESCC(Oc1cc(-c2cnn(CC3CNC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C20H20Cl2FN5O/c1-11(18-15(21)2-3-16(23)19(18)22)29-17-4-13(7-26-20(17)24)14-8-27-28(10-14)9-12-5-25-6-12/h2-4,7-8,10-12,25H,5-6,9H2,1H3,(H2,24,26)
InChIKeyIEURRAGGWNFCGM-UHFFFAOYSA-N
MW436.32 g/mol
LogP4.33
Rot. Bonds6

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

5-[1-(azetidin-3-ylmethyl)pyrazol-4-yl]-3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridin-2-amine (PubChem CID 11647759) has the molecular formula C20H20Cl2FN5O and a molecular weight of 436.32 g/mol. Its IUPAC name is 5-[1-(azetidin-3-ylmethyl)pyrazol-4-yl]-3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridin-2-amine.

Molecular Properties

Compound Name5-[1-(azetidin-3-ylmethyl)pyrazol-4-yl]-3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridin-2-amine
PubChem CID11647759
Molecular FormulaC20H20Cl2FN5O
Molecular Weight436.32 g/mol
Exact Mass435.10
IUPAC Name5-[1-(azetidin-3-ylmethyl)pyrazol-4-yl]-3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridin-2-amine
SMILESCC(Oc1cc(-c2cnn(CC3CNC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C20H20Cl2FN5O/c1-11(18-15(21)2-3-16(23)19(18)22)29-17-4-13(7-26-20(17)24)14-8-27-28(10-14)9-12-5-25-6-12/h2-4,7-8,10-12,25H,5-6,9H2,1H3,(H2,24,26)
InChIKeyIEURRAGGWNFCGM-UHFFFAOYSA-N
XLogP4.33
TPSA77.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.32
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 5-[1-(azetidin-3-ylmethyl)pyrazol-4-yl]-3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridin-2-amine?
The IUPAC name of 5-[1-(azetidin-3-ylmethyl)pyrazol-4-yl]-3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridin-2-amine (CID 11647759) is 5-[1-(azetidin-3-ylmethyl)pyrazol-4-yl]-3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridin-2-amine.
What is the SMILES notation for 5-[1-(azetidin-3-ylmethyl)pyrazol-4-yl]-3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridin-2-amine?
The canonical SMILES for 5-[1-(azetidin-3-ylmethyl)pyrazol-4-yl]-3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridin-2-amine is CC(Oc1cc(-c2cnn(CC3CNC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl.
What is the InChIKey of 5-[1-(azetidin-3-ylmethyl)pyrazol-4-yl]-3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridin-2-amine?
The InChIKey is IEURRAGGWNFCGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20Cl2FN5O/c1-11(18-15(21)2-3-16(23)19(18)22)29-17-4-13(7-26-20(17)24)14-8-27-28(10-14)9-12-5-25-6-12/h2-4,7-8,10-12,25H,5-6,9H2,1H3,(H2,24,26).
What are the key properties of 5-[1-(azetidin-3-ylmethyl)pyrazol-4-yl]-3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridin-2-amine?
5-[1-(azetidin-3-ylmethyl)pyrazol-4-yl]-3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridin-2-amine has a molecular weight of 436.32 g/mol, XLogP of 4.33, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(azetidin-3-ylmethyl)pyrazol-4-yl]-3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridin-2-amine is sourced from PubChem (CID 11647759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).