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

C21H20Cl2FN5O3 — CID 58659171

IUPAC1-[3-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]azetidin-1-yl]-2-hydroxyethanone
SMILESCC(Oc1cc(-c2cnn(C3CN(C(=O)CO)C3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIInChI=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)
InChIKeyHUSQQWLTCZGYON-UHFFFAOYSA-N
MW480.33 g/mol
LogP3.49
Rot. Bonds6

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 Name1-[3-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]azetidin-1-yl]-2-hydroxyethanone
PubChem CID58659171
Molecular FormulaC21H20Cl2FN5O3
Molecular Weight480.33 g/mol
Exact Mass479.09
IUPAC Name1-[3-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]azetidin-1-yl]-2-hydroxyethanone
SMILESCC(Oc1cc(-c2cnn(C3CN(C(=O)CO)C3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIInChI=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)
InChIKeyHUSQQWLTCZGYON-UHFFFAOYSA-N
XLogP3.49
TPSA106.50 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.33
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 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).