1-[3-[4-[6-amino-5-[1-(2-chloro-3-fluoro-6-hydroxyphenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]azetidin-1-yl]ethanone

C21H21ClFN5O3 — CID 143190045

IUPAC1-[3-[4-[6-amino-5-[1-(2-chloro-3-fluoro-6-hydroxyphenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]azetidin-1-yl]ethanone
SMILESCC(=O)N1CC(n2cc(-c3cnc(N)c(OC(C)c4c(O)ccc(F)c4Cl)c3)cn2)C1
InChIInChI=1S/C21H21ClFN5O3/c1-11(19-17(30)4-3-16(23)20(19)22)31-18-5-13(6-25-21(18)24)14-7-26-28(8-14)15-9-27(10-15)12(2)29/h3-8,11,15,30H,9-10H2,1-2H3,(H2,24,25)
InChIKeyUKXXLPUEIRZTJM-UHFFFAOYSA-N
MW445.88 g/mol
LogP3.57
Rot. Bonds5

About 1-[3-[4-[6-amino-5-[1-(2-chloro-3-fluoro-6-hydroxyphenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]azetidin-1-yl]ethanone

1-[3-[4-[6-amino-5-[1-(2-chloro-3-fluoro-6-hydroxyphenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]azetidin-1-yl]ethanone (PubChem CID 143190045) has the molecular formula C21H21ClFN5O3 and a molecular weight of 445.88 g/mol. Its IUPAC name is 1-[3-[4-[6-amino-5-[1-(2-chloro-3-fluoro-6-hydroxyphenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]azetidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[3-[4-[6-amino-5-[1-(2-chloro-3-fluoro-6-hydroxyphenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]azetidin-1-yl]ethanone
PubChem CID143190045
Molecular FormulaC21H21ClFN5O3
Molecular Weight445.88 g/mol
Exact Mass445.13
IUPAC Name1-[3-[4-[6-amino-5-[1-(2-chloro-3-fluoro-6-hydroxyphenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]azetidin-1-yl]ethanone
SMILESCC(=O)N1CC(n2cc(-c3cnc(N)c(OC(C)c4c(O)ccc(F)c4Cl)c3)cn2)C1
InChIInChI=1S/C21H21ClFN5O3/c1-11(19-17(30)4-3-16(23)20(19)22)31-18-5-13(6-25-21(18)24)14-7-26-28(8-14)15-9-27(10-15)12(2)29/h3-8,11,15,30H,9-10H2,1-2H3,(H2,24,25)
InChIKeyUKXXLPUEIRZTJM-UHFFFAOYSA-N
XLogP3.57
TPSA106.50 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.88
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-[6-amino-5-[1-(2-chloro-3-fluoro-6-hydroxyphenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]azetidin-1-yl]ethanone?
The IUPAC name of 1-[3-[4-[6-amino-5-[1-(2-chloro-3-fluoro-6-hydroxyphenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]azetidin-1-yl]ethanone (CID 143190045) is 1-[3-[4-[6-amino-5-[1-(2-chloro-3-fluoro-6-hydroxyphenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]azetidin-1-yl]ethanone.
What is the SMILES notation for 1-[3-[4-[6-amino-5-[1-(2-chloro-3-fluoro-6-hydroxyphenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]azetidin-1-yl]ethanone?
The canonical SMILES for 1-[3-[4-[6-amino-5-[1-(2-chloro-3-fluoro-6-hydroxyphenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]azetidin-1-yl]ethanone is CC(=O)N1CC(n2cc(-c3cnc(N)c(OC(C)c4c(O)ccc(F)c4Cl)c3)cn2)C1.
What is the InChIKey of 1-[3-[4-[6-amino-5-[1-(2-chloro-3-fluoro-6-hydroxyphenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]azetidin-1-yl]ethanone?
The InChIKey is UKXXLPUEIRZTJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClFN5O3/c1-11(19-17(30)4-3-16(23)20(19)22)31-18-5-13(6-25-21(18)24)14-7-26-28(8-14)15-9-27(10-15)12(2)29/h3-8,11,15,30H,9-10H2,1-2H3,(H2,24,25).
What are the key properties of 1-[3-[4-[6-amino-5-[1-(2-chloro-3-fluoro-6-hydroxyphenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]azetidin-1-yl]ethanone?
1-[3-[4-[6-amino-5-[1-(2-chloro-3-fluoro-6-hydroxyphenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]azetidin-1-yl]ethanone has a molecular weight of 445.88 g/mol, XLogP of 3.57, 5 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-chloro-3-fluoro-6-hydroxyphenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]azetidin-1-yl]ethanone is sourced from PubChem (CID 143190045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).