1-[2-chloro-4-[5-fluoro-2-hydroxy-3-[8-(4-propan-2-ylpiperazin-1-yl)imidazo[1,2-a]pyridin-6-yl]phenyl]phenyl]-3-methylimidazol-2-one

C30H30ClFN6O2 — CID 166165601

IUPAC1-[2-chloro-4-[5-fluoro-2-hydroxy-3-[8-(4-propan-2-ylpiperazin-1-yl)imidazo[1,2-a]pyridin-6-yl]phenyl]phenyl]-3-methylimidazol-2-one
SMILESCC(C)N1CCN(c2cc(-c3cc(F)cc(-c4ccc(-n5ccn(C)c5=O)c(Cl)c4)c3O)cn3ccnc23)CC1
InChIInChI=1S/C30H30ClFN6O2/c1-19(2)35-9-11-36(12-10-35)27-15-21(18-37-7-6-33-29(27)37)24-17-22(32)16-23(28(24)39)20-4-5-26(25(31)14-20)38-13-8-34(3)30(38)40/h4-8,13-19,39H,9-12H2,1-3H3
InChIKeyKTSMVUPCUCGHPL-UHFFFAOYSA-N
MW561.06 g/mol
LogP5.19
Rot. Bonds5

About 1-[2-chloro-4-[5-fluoro-2-hydroxy-3-[8-(4-propan-2-ylpiperazin-1-yl)imidazo[1,2-a]pyridin-6-yl]phenyl]phenyl]-3-methylimidazol-2-one

1-[2-chloro-4-[5-fluoro-2-hydroxy-3-[8-(4-propan-2-ylpiperazin-1-yl)imidazo[1,2-a]pyridin-6-yl]phenyl]phenyl]-3-methylimidazol-2-one (PubChem CID 166165601) has the molecular formula C30H30ClFN6O2 and a molecular weight of 561.06 g/mol. Its IUPAC name is 1-[2-chloro-4-[5-fluoro-2-hydroxy-3-[8-(4-propan-2-ylpiperazin-1-yl)imidazo[1,2-a]pyridin-6-yl]phenyl]phenyl]-3-methylimidazol-2-one.

Molecular Properties

Compound Name1-[2-chloro-4-[5-fluoro-2-hydroxy-3-[8-(4-propan-2-ylpiperazin-1-yl)imidazo[1,2-a]pyridin-6-yl]phenyl]phenyl]-3-methylimidazol-2-one
PubChem CID166165601
Molecular FormulaC30H30ClFN6O2
Molecular Weight561.06 g/mol
Exact Mass560.21
IUPAC Name1-[2-chloro-4-[5-fluoro-2-hydroxy-3-[8-(4-propan-2-ylpiperazin-1-yl)imidazo[1,2-a]pyridin-6-yl]phenyl]phenyl]-3-methylimidazol-2-one
SMILESCC(C)N1CCN(c2cc(-c3cc(F)cc(-c4ccc(-n5ccn(C)c5=O)c(Cl)c4)c3O)cn3ccnc23)CC1
InChIInChI=1S/C30H30ClFN6O2/c1-19(2)35-9-11-36(12-10-35)27-15-21(18-37-7-6-33-29(27)37)24-17-22(32)16-23(28(24)39)20-4-5-26(25(31)14-20)38-13-8-34(3)30(38)40/h4-8,13-19,39H,9-12H2,1-3H3
InChIKeyKTSMVUPCUCGHPL-UHFFFAOYSA-N
XLogP5.19
TPSA70.94 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.06
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1-[2-chloro-4-[5-fluoro-2-hydroxy-3-[8-(4-propan-2-ylpiperazin-1-yl)imidazo[1,2-a]pyridin-6-yl]phenyl]phenyl]-3-methylimidazol-2-one with MolForge

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Related Compounds

US10513523, Example 1
CID 137053643
US10513523, Example 94
CID 137053632
US10513523, Example 93
CID 137053637
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
2-Tert-butyl-4-[6-chloro-7-(2-fluoro-6-methoxyphenyl)imidazo[1,2-a]pyridin-3-yl]piperazine-1-carboxylic acid
CID 135283694
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
4-[8-Amino-6-(3-fluorophenyl)imidazo[1,2-a]pyrazin-5-yl]-2-chloro-6-methylphenol
CID 137372504
6-chloro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(1-propan-2-ylimidazol-2-yl)pyrido[2,3-d]pyrimidin-2-one
CID 146236006
6-chloro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(1-propylimidazol-2-yl)pyrido[2,3-d]pyrimidin-2-one
CID 146236009
2-[3-(3-Chloro-2-hydroxyphenyl)imidazo[1,5-a]pyridin-1-yl]-6-fluorophenol
CID 155099221
2-[3-(5-Chloro-2-hydroxyphenyl)imidazo[1,5-a]pyridin-1-yl]-6-fluorophenol
CID 155115038
2-[3-(5-Chloro-2-hydroxyphenyl)imidazo[1,5-a]pyridin-1-yl]-5-fluorophenol
CID 155115120

Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-4-[5-fluoro-2-hydroxy-3-[8-(4-propan-2-ylpiperazin-1-yl)imidazo[1,2-a]pyridin-6-yl]phenyl]phenyl]-3-methylimidazol-2-one?
The IUPAC name of 1-[2-chloro-4-[5-fluoro-2-hydroxy-3-[8-(4-propan-2-ylpiperazin-1-yl)imidazo[1,2-a]pyridin-6-yl]phenyl]phenyl]-3-methylimidazol-2-one (CID 166165601) is 1-[2-chloro-4-[5-fluoro-2-hydroxy-3-[8-(4-propan-2-ylpiperazin-1-yl)imidazo[1,2-a]pyridin-6-yl]phenyl]phenyl]-3-methylimidazol-2-one.
What is the SMILES notation for 1-[2-chloro-4-[5-fluoro-2-hydroxy-3-[8-(4-propan-2-ylpiperazin-1-yl)imidazo[1,2-a]pyridin-6-yl]phenyl]phenyl]-3-methylimidazol-2-one?
The canonical SMILES for 1-[2-chloro-4-[5-fluoro-2-hydroxy-3-[8-(4-propan-2-ylpiperazin-1-yl)imidazo[1,2-a]pyridin-6-yl]phenyl]phenyl]-3-methylimidazol-2-one is CC(C)N1CCN(c2cc(-c3cc(F)cc(-c4ccc(-n5ccn(C)c5=O)c(Cl)c4)c3O)cn3ccnc23)CC1.
What is the InChIKey of 1-[2-chloro-4-[5-fluoro-2-hydroxy-3-[8-(4-propan-2-ylpiperazin-1-yl)imidazo[1,2-a]pyridin-6-yl]phenyl]phenyl]-3-methylimidazol-2-one?
The InChIKey is KTSMVUPCUCGHPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30ClFN6O2/c1-19(2)35-9-11-36(12-10-35)27-15-21(18-37-7-6-33-29(27)37)24-17-22(32)16-23(28(24)39)20-4-5-26(25(31)14-20)38-13-8-34(3)30(38)40/h4-8,13-19,39H,9-12H2,1-3H3.
What are the key properties of 1-[2-chloro-4-[5-fluoro-2-hydroxy-3-[8-(4-propan-2-ylpiperazin-1-yl)imidazo[1,2-a]pyridin-6-yl]phenyl]phenyl]-3-methylimidazol-2-one?
1-[2-chloro-4-[5-fluoro-2-hydroxy-3-[8-(4-propan-2-ylpiperazin-1-yl)imidazo[1,2-a]pyridin-6-yl]phenyl]phenyl]-3-methylimidazol-2-one has a molecular weight of 561.06 g/mol, XLogP of 5.19, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-4-[5-fluoro-2-hydroxy-3-[8-(4-propan-2-ylpiperazin-1-yl)imidazo[1,2-a]pyridin-6-yl]phenyl]phenyl]-3-methylimidazol-2-one is sourced from PubChem (CID 166165601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).