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

C21H19ClF2N4O2 — CID 135283737

IUPAC1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)imidazo[1,2-a]pyridin-3-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2cnc3c(F)c(-c4c(F)cccc4OC)c(Cl)cn23)CC1
InChIInChI=1S/C21H19ClF2N4O2/c1-3-17(29)27-9-7-26(8-10-27)16-11-25-21-20(24)18(13(22)12-28(16)21)19-14(23)5-4-6-15(19)30-2/h3-6,11-12H,1,7-10H2,2H3
InChIKeyAPKSFPVGJYXWOE-UHFFFAOYSA-N
MW432.86 g/mol
LogP3.78
Rot. Bonds4

About 1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)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-methoxyphenyl)imidazo[1,2-a]pyridin-3-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 135283737) has the molecular formula C21H19ClF2N4O2 and a molecular weight of 432.86 g/mol. Its IUPAC name is 1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)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-methoxyphenyl)imidazo[1,2-a]pyridin-3-yl]piperazin-1-yl]prop-2-en-1-one
PubChem CID135283737
Molecular FormulaC21H19ClF2N4O2
Molecular Weight432.86 g/mol
Exact Mass432.12
IUPAC Name1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)imidazo[1,2-a]pyridin-3-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2cnc3c(F)c(-c4c(F)cccc4OC)c(Cl)cn23)CC1
InChIInChI=1S/C21H19ClF2N4O2/c1-3-17(29)27-9-7-26(8-10-27)16-11-25-21-20(24)18(13(22)12-28(16)21)19-14(23)5-4-6-15(19)30-2/h3-6,11-12H,1,7-10H2,2H3
InChIKeyAPKSFPVGJYXWOE-UHFFFAOYSA-N
XLogP3.78
TPSA50.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.86
LogP ≤ 53.78
H-Bond Donors ≤ 50
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-methoxyphenyl)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-methoxyphenyl)imidazo[1,2-a]pyridin-3-yl]piperazin-1-yl]prop-2-en-1-one (CID 135283737) is 1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)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-methoxyphenyl)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-methoxyphenyl)imidazo[1,2-a]pyridin-3-yl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2cnc3c(F)c(-c4c(F)cccc4OC)c(Cl)cn23)CC1.
What is the InChIKey of 1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)imidazo[1,2-a]pyridin-3-yl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is APKSFPVGJYXWOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClF2N4O2/c1-3-17(29)27-9-7-26(8-10-27)16-11-25-21-20(24)18(13(22)12-28(16)21)19-14(23)5-4-6-15(19)30-2/h3-6,11-12H,1,7-10H2,2H3.
What are the key properties of 1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)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-methoxyphenyl)imidazo[1,2-a]pyridin-3-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 432.86 g/mol, XLogP of 3.78, 4 rotatable bonds, 0 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-methoxyphenyl)imidazo[1,2-a]pyridin-3-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 135283737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).