1-[4-[6-chloro-7-(2-fluoro-5-hydroxyphenyl)imidazo[1,2-a]pyridin-3-yl]piperazin-1-yl]prop-2-en-1-one

C20H18ClFN4O2 — CID 135280331

IUPAC1-[4-[6-chloro-7-(2-fluoro-5-hydroxyphenyl)imidazo[1,2-a]pyridin-3-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2cnc3cc(-c4cc(O)ccc4F)c(Cl)cn23)CC1
InChIInChI=1S/C20H18ClFN4O2/c1-2-20(28)25-7-5-24(6-8-25)19-11-23-18-10-14(16(21)12-26(18)19)15-9-13(27)3-4-17(15)22/h2-4,9-12,27H,1,5-8H2
InChIKeyWZYRHOOUDHWCHB-UHFFFAOYSA-N
MW400.84 g/mol
LogP3.33
Rot. Bonds3

About 1-[4-[6-chloro-7-(2-fluoro-5-hydroxyphenyl)imidazo[1,2-a]pyridin-3-yl]piperazin-1-yl]prop-2-en-1-one

1-[4-[6-chloro-7-(2-fluoro-5-hydroxyphenyl)imidazo[1,2-a]pyridin-3-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 135280331) has the molecular formula C20H18ClFN4O2 and a molecular weight of 400.84 g/mol. Its IUPAC name is 1-[4-[6-chloro-7-(2-fluoro-5-hydroxyphenyl)imidazo[1,2-a]pyridin-3-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[6-chloro-7-(2-fluoro-5-hydroxyphenyl)imidazo[1,2-a]pyridin-3-yl]piperazin-1-yl]prop-2-en-1-one
PubChem CID135280331
Molecular FormulaC20H18ClFN4O2
Molecular Weight400.84 g/mol
Exact Mass400.11
IUPAC Name1-[4-[6-chloro-7-(2-fluoro-5-hydroxyphenyl)imidazo[1,2-a]pyridin-3-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2cnc3cc(-c4cc(O)ccc4F)c(Cl)cn23)CC1
InChIInChI=1S/C20H18ClFN4O2/c1-2-20(28)25-7-5-24(6-8-25)19-11-23-18-10-14(16(21)12-26(18)19)15-9-13(27)3-4-17(15)22/h2-4,9-12,27H,1,5-8H2
InChIKeyWZYRHOOUDHWCHB-UHFFFAOYSA-N
XLogP3.33
TPSA61.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.84
LogP ≤ 53.33
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-7-(2-fluoro-5-hydroxyphenyl)imidazo[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-5-hydroxyphenyl)imidazo[1,2-a]pyridin-3-yl]piperazin-1-yl]prop-2-en-1-one (CID 135280331) is 1-[4-[6-chloro-7-(2-fluoro-5-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-7-(2-fluoro-5-hydroxyphenyl)imidazo[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-5-hydroxyphenyl)imidazo[1,2-a]pyridin-3-yl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2cnc3cc(-c4cc(O)ccc4F)c(Cl)cn23)CC1.
What is the InChIKey of 1-[4-[6-chloro-7-(2-fluoro-5-hydroxyphenyl)imidazo[1,2-a]pyridin-3-yl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is WZYRHOOUDHWCHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClFN4O2/c1-2-20(28)25-7-5-24(6-8-25)19-11-23-18-10-14(16(21)12-26(18)19)15-9-13(27)3-4-17(15)22/h2-4,9-12,27H,1,5-8H2.
What are the key properties of 1-[4-[6-chloro-7-(2-fluoro-5-hydroxyphenyl)imidazo[1,2-a]pyridin-3-yl]piperazin-1-yl]prop-2-en-1-one?
1-[4-[6-chloro-7-(2-fluoro-5-hydroxyphenyl)imidazo[1,2-a]pyridin-3-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 400.84 g/mol, XLogP of 3.33, 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-7-(2-fluoro-5-hydroxyphenyl)imidazo[1,2-a]pyridin-3-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 135280331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).