1-[4-[4-fluoro-2-(2-methylsulfonylpyrimidin-5-yl)phenyl]piperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone

C23H22FN7O3S — CID 68761984

IUPAC1-[4-[4-fluoro-2-(2-methylsulfonylpyrimidin-5-yl)phenyl]piperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone
SMILESCS(=O)(=O)c1ncc(-c2cc(F)ccc2N2CCN(C(=O)Cn3cnc4cccnc43)CC2)cn1
InChIInChI=1S/C23H22FN7O3S/c1-35(33,34)23-26-12-16(13-27-23)18-11-17(24)4-5-20(18)29-7-9-30(10-8-29)21(32)14-31-15-28-19-3-2-6-25-22(19)31/h2-6,11-13,15H,7-10,14H2,1H3
InChIKeyKBHLMBAJJGHBFL-UHFFFAOYSA-N
MW495.54 g/mol
LogP1.78
Rot. Bonds5

About 1-[4-[4-fluoro-2-(2-methylsulfonylpyrimidin-5-yl)phenyl]piperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone

1-[4-[4-fluoro-2-(2-methylsulfonylpyrimidin-5-yl)phenyl]piperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone (PubChem CID 68761984) has the molecular formula C23H22FN7O3S and a molecular weight of 495.54 g/mol. Its IUPAC name is 1-[4-[4-fluoro-2-(2-methylsulfonylpyrimidin-5-yl)phenyl]piperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone.

Molecular Properties

Compound Name1-[4-[4-fluoro-2-(2-methylsulfonylpyrimidin-5-yl)phenyl]piperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone
PubChem CID68761984
Molecular FormulaC23H22FN7O3S
Molecular Weight495.54 g/mol
Exact Mass495.15
IUPAC Name1-[4-[4-fluoro-2-(2-methylsulfonylpyrimidin-5-yl)phenyl]piperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone
SMILESCS(=O)(=O)c1ncc(-c2cc(F)ccc2N2CCN(C(=O)Cn3cnc4cccnc43)CC2)cn1
InChIInChI=1S/C23H22FN7O3S/c1-35(33,34)23-26-12-16(13-27-23)18-11-17(24)4-5-20(18)29-7-9-30(10-8-29)21(32)14-31-15-28-19-3-2-6-25-22(19)31/h2-6,11-13,15H,7-10,14H2,1H3
InChIKeyKBHLMBAJJGHBFL-UHFFFAOYSA-N
XLogP1.78
TPSA114.18 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.54
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

1-[4-[4-fluoro-2-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]phenyl]piperazin-1-yl]-2-pyrrolo[2,3-b]pyridin-1-ylethanone
CID 59564336
1-[4-[4-fluoro-2-(2-methylsulfinylpyrimidin-5-yl)phenyl]-2-methylpiperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone
CID 91611755
2-imidazo[4,5-b]pyridin-3-yl-1-[4-(2-phenylphenyl)piperazin-1-yl]ethanone
CID 59564331
1-[4-[4-fluoro-2-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]phenyl]piperazin-1-yl]-2-(1-hydroxyisoindol-2-yl)ethanone
CID 91005138
2-[4-[4-fluoro-2-[2-(4-methylsulfonylpiperidin-1-yl)pyrimidin-5-yl]phenyl]piperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylacetaldehyde
CID 87067939
2-(3,5-dimethylpyrazol-1-yl)-1-[4-[4-fluoro-2-(2-methylsulfonylpyrimidin-5-yl)phenyl]-2-methylpiperazin-1-yl]ethanone
CID 59564649
6-fluoro-3-[2-[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]-2-oxoethyl]quinazolin-4-one
CID 30837290
3-[2-[4-[4-fluoro-2-(2-methylpyrimidin-5-yl)phenyl]piperazin-1-yl]-2-oxoethyl]-1H-benzimidazol-2-one
CID 91482060
5-[2-[4-(2-pyrrolo[2,3-b]pyridin-1-ylacetyl)piperazin-1-yl]phenyl]pyridine-2-carboxylic acid
CID 68793517
2-(2,4-dimethylpyrrol-1-yl)-1-[4-[4-methyl-2-[2-(methylamino)pyrimidin-5-yl]phenyl]piperazin-1-yl]ethanone
CID 163808499
1-[4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazol-5-yl]piperidin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone
CID 135971168
1-[4-[2-[2-(3,3-difluoroazetidin-1-yl)pyrimidin-5-yl]phenyl]piperazin-1-yl]-2-(3,5-dimethylpyrazol-1-yl)ethanone
CID 59564464

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-fluoro-2-(2-methylsulfonylpyrimidin-5-yl)phenyl]piperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone?
The IUPAC name of 1-[4-[4-fluoro-2-(2-methylsulfonylpyrimidin-5-yl)phenyl]piperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone (CID 68761984) is 1-[4-[4-fluoro-2-(2-methylsulfonylpyrimidin-5-yl)phenyl]piperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone.
What is the SMILES notation for 1-[4-[4-fluoro-2-(2-methylsulfonylpyrimidin-5-yl)phenyl]piperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone?
The canonical SMILES for 1-[4-[4-fluoro-2-(2-methylsulfonylpyrimidin-5-yl)phenyl]piperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone is CS(=O)(=O)c1ncc(-c2cc(F)ccc2N2CCN(C(=O)Cn3cnc4cccnc43)CC2)cn1.
What is the InChIKey of 1-[4-[4-fluoro-2-(2-methylsulfonylpyrimidin-5-yl)phenyl]piperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone?
The InChIKey is KBHLMBAJJGHBFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN7O3S/c1-35(33,34)23-26-12-16(13-27-23)18-11-17(24)4-5-20(18)29-7-9-30(10-8-29)21(32)14-31-15-28-19-3-2-6-25-22(19)31/h2-6,11-13,15H,7-10,14H2,1H3.
What are the key properties of 1-[4-[4-fluoro-2-(2-methylsulfonylpyrimidin-5-yl)phenyl]piperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone?
1-[4-[4-fluoro-2-(2-methylsulfonylpyrimidin-5-yl)phenyl]piperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone has a molecular weight of 495.54 g/mol, XLogP of 1.78, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-fluoro-2-(2-methylsulfonylpyrimidin-5-yl)phenyl]piperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone is sourced from PubChem (CID 68761984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).