1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)imidazo[1,2-a]pyridin-3-yl]piperazin-1-yl]prop-2-en-1-one

C20H17ClF2N4O2 — CID 137310603

IUPAC1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)imidazo[1,2-a]pyridin-3-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2cnc3c(F)c(-c4c(O)cccc4F)c(Cl)cn23)CC1
InChIInChI=1S/C20H17ClF2N4O2/c1-2-16(29)26-8-6-25(7-9-26)15-10-24-20-19(23)17(12(21)11-27(15)20)18-13(22)4-3-5-14(18)28/h2-5,10-11,28H,1,6-9H2
InChIKeySDIGPECXWOMBQC-UHFFFAOYSA-N
MW418.83 g/mol
LogP3.47
Rot. Bonds3

About 1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)imidazo[1,2-a]pyridin-3-yl]piperazin-1-yl]prop-2-en-1-one

1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)imidazo[1,2-a]pyridin-3-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 137310603) has the molecular formula C20H17ClF2N4O2 and a molecular weight of 418.83 g/mol. Its IUPAC name is 1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)imidazo[1,2-a]pyridin-3-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)imidazo[1,2-a]pyridin-3-yl]piperazin-1-yl]prop-2-en-1-one
PubChem CID137310603
Molecular FormulaC20H17ClF2N4O2
Molecular Weight418.83 g/mol
Exact Mass418.10
IUPAC Name1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)imidazo[1,2-a]pyridin-3-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2cnc3c(F)c(-c4c(O)cccc4F)c(Cl)cn23)CC1
InChIInChI=1S/C20H17ClF2N4O2/c1-2-16(29)26-8-6-25(7-9-26)15-10-24-20-19(23)17(12(21)11-27(15)20)18-13(22)4-3-5-14(18)28/h2-5,10-11,28H,1,6-9H2
InChIKeySDIGPECXWOMBQC-UHFFFAOYSA-N
XLogP3.47
TPSA61.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.83
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)imidazo[1,2-a]pyridin-3-yl]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)imidazo[1,2-a]pyridin-3-yl]piperazin-1-yl]prop-2-en-1-one (CID 137310603) is 1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)imidazo[1,2-a]pyridin-3-yl]piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)imidazo[1,2-a]pyridin-3-yl]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)imidazo[1,2-a]pyridin-3-yl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2cnc3c(F)c(-c4c(O)cccc4F)c(Cl)cn23)CC1.
What is the InChIKey of 1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)imidazo[1,2-a]pyridin-3-yl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is SDIGPECXWOMBQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClF2N4O2/c1-2-16(29)26-8-6-25(7-9-26)15-10-24-20-19(23)17(12(21)11-27(15)20)18-13(22)4-3-5-14(18)28/h2-5,10-11,28H,1,6-9H2.
What are the key properties of 1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)imidazo[1,2-a]pyridin-3-yl]piperazin-1-yl]prop-2-en-1-one?
1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)imidazo[1,2-a]pyridin-3-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 418.83 g/mol, XLogP of 3.47, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)imidazo[1,2-a]pyridin-3-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 137310603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).