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

C21H20ClFN4O3 — CID 137284401

IUPAC1-[4-[6-chloro-7-(2-fluoro-6-hydroxyphenyl)-8-methoxyimidazo[1,2-a]pyridin-3-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2cnc3c(OC)c(-c4c(O)cccc4F)c(Cl)cn23)CC1
InChIInChI=1S/C21H20ClFN4O3/c1-3-17(29)26-9-7-25(8-10-26)16-11-24-21-20(30-2)18(13(22)12-27(16)21)19-14(23)5-4-6-15(19)28/h3-6,11-12,28H,1,7-10H2,2H3
InChIKeyQVDGOAMDIGBWHM-UHFFFAOYSA-N
MW430.87 g/mol
LogP3.34
Rot. Bonds4

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

1-[4-[6-chloro-7-(2-fluoro-6-hydroxyphenyl)-8-methoxyimidazo[1,2-a]pyridin-3-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 137284401) has the molecular formula C21H20ClFN4O3 and a molecular weight of 430.87 g/mol. Its IUPAC name is 1-[4-[6-chloro-7-(2-fluoro-6-hydroxyphenyl)-8-methoxyimidazo[1,2-a]pyridin-3-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[6-chloro-7-(2-fluoro-6-hydroxyphenyl)-8-methoxyimidazo[1,2-a]pyridin-3-yl]piperazin-1-yl]prop-2-en-1-one
PubChem CID137284401
Molecular FormulaC21H20ClFN4O3
Molecular Weight430.87 g/mol
Exact Mass430.12
IUPAC Name1-[4-[6-chloro-7-(2-fluoro-6-hydroxyphenyl)-8-methoxyimidazo[1,2-a]pyridin-3-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2cnc3c(OC)c(-c4c(O)cccc4F)c(Cl)cn23)CC1
InChIInChI=1S/C21H20ClFN4O3/c1-3-17(29)26-9-7-25(8-10-26)16-11-24-21-20(30-2)18(13(22)12-27(16)21)19-14(23)5-4-6-15(19)28/h3-6,11-12,28H,1,7-10H2,2H3
InChIKeyQVDGOAMDIGBWHM-UHFFFAOYSA-N
XLogP3.34
TPSA70.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.87
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-7-(2-fluoro-6-hydroxyphenyl)-8-methoxyimidazo[1,2-a]pyridin-3-yl]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-[6-chloro-7-(2-fluoro-6-hydroxyphenyl)-8-methoxyimidazo[1,2-a]pyridin-3-yl]piperazin-1-yl]prop-2-en-1-one (CID 137284401) is 1-[4-[6-chloro-7-(2-fluoro-6-hydroxyphenyl)-8-methoxyimidazo[1,2-a]pyridin-3-yl]piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-[6-chloro-7-(2-fluoro-6-hydroxyphenyl)-8-methoxyimidazo[1,2-a]pyridin-3-yl]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[6-chloro-7-(2-fluoro-6-hydroxyphenyl)-8-methoxyimidazo[1,2-a]pyridin-3-yl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2cnc3c(OC)c(-c4c(O)cccc4F)c(Cl)cn23)CC1.
What is the InChIKey of 1-[4-[6-chloro-7-(2-fluoro-6-hydroxyphenyl)-8-methoxyimidazo[1,2-a]pyridin-3-yl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is QVDGOAMDIGBWHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClFN4O3/c1-3-17(29)26-9-7-25(8-10-26)16-11-24-21-20(30-2)18(13(22)12-27(16)21)19-14(23)5-4-6-15(19)28/h3-6,11-12,28H,1,7-10H2,2H3.
What are the key properties of 1-[4-[6-chloro-7-(2-fluoro-6-hydroxyphenyl)-8-methoxyimidazo[1,2-a]pyridin-3-yl]piperazin-1-yl]prop-2-en-1-one?
1-[4-[6-chloro-7-(2-fluoro-6-hydroxyphenyl)-8-methoxyimidazo[1,2-a]pyridin-3-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 430.87 g/mol, XLogP of 3.34, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-chloro-7-(2-fluoro-6-hydroxyphenyl)-8-methoxyimidazo[1,2-a]pyridin-3-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 137284401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).