1-[3-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]azetidin-1-yl]-2-hydroxyethanone

About 1-[3-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]azetidin-1-yl]-2-hydroxyethanone

1-[3-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]azetidin-1-yl]-2-hydroxyethanone (PubChem CID 58659171) has the molecular formula C21H20Cl2FN5O3 and a molecular weight of 480.33 g/mol. Its IUPAC name is 1-[3-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]azetidin-1-yl]-2-hydroxyethanone.

Molecular Properties

Compound Name	1-[3-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]azetidin-1-yl]-2-hydroxyethanone
PubChem CID	58659171
Molecular Formula	C21H20Cl2FN5O3
Molecular Weight	480.33 g/mol
Exact Mass	479.09
IUPAC Name	1-[3-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]azetidin-1-yl]-2-hydroxyethanone
SMILES	CC(Oc1cc(-c2cnn(C3CN(C(=O)CO)C3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChI	InChI=1S/C21H20Cl2FN5O3/c1-11(19-15(22)2-3-16(24)20(19)23)32-17-4-12(5-26-21(17)25)13-6-27-29(7-13)14-8-28(9-14)18(31)10-30/h2-7,11,14,30H,8-10H2,1H3,(H2,25,26)
InChIKey	HUSQQWLTCZGYON-UHFFFAOYSA-N
XLogP	3.49
TPSA	106.50 Å²
H-Bond Donors	2
H-Bond Acceptors	7
Rotatable Bonds	6
Heavy Atoms	32
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.33
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]azetidin-1-yl]-2-hydroxyethanone?

The IUPAC name of 1-[3-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]azetidin-1-yl]-2-hydroxyethanone (CID 58659171) is 1-[3-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]azetidin-1-yl]-2-hydroxyethanone.

What is the SMILES notation for 1-[3-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]azetidin-1-yl]-2-hydroxyethanone?

The canonical SMILES for 1-[3-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]azetidin-1-yl]-2-hydroxyethanone is CC(Oc1cc(-c2cnn(C3CN(C(=O)CO)C3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl.

What is the InChIKey of 1-[3-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]azetidin-1-yl]-2-hydroxyethanone?

The InChIKey is HUSQQWLTCZGYON-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20Cl2FN5O3/c1-11(19-15(22)2-3-16(24)20(19)23)32-17-4-12(5-26-21(17)25)13-6-27-29(7-13)14-8-28(9-14)18(31)10-30/h2-7,11,14,30H,8-10H2,1H3,(H2,25,26).

What are the key properties of 1-[3-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]azetidin-1-yl]-2-hydroxyethanone?

1-[3-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]azetidin-1-yl]-2-hydroxyethanone has a molecular weight of 480.33 g/mol, XLogP of 3.49, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]azetidin-1-yl]-2-hydroxyethanone is sourced from PubChem (CID 58659171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).