1-[(2S)-4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]-2-[3-(1,3-oxazol-2-yl)pyrazolo[4,3-b]pyridin-1-yl]ethanone

C23H22ClFN6O3 — CID 142790141

IUPAC1-[(2S)-4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]-2-[3-(1,3-oxazol-2-yl)pyrazolo[4,3-b]pyridin-1-yl]ethanone
SMILESCOc1cc(N2CCN(C(=O)Cn3nc(-c4ncco4)c4ncccc43)[C@@H](C)C2)c(F)cc1Cl
InChIInChI=1S/C23H22ClFN6O3/c1-14-12-29(18-11-19(33-2)15(24)10-16(18)25)7-8-30(14)20(32)13-31-17-4-3-5-26-21(17)22(28-31)23-27-6-9-34-23/h3-6,9-11,14H,7-8,12-13H2,1-2H3/t14-/m0/s1
InChIKeyRAHCNMSUNUSKQK-AWEZNQCLSA-N
MW484.92 g/mol
LogP3.62
Rot. Bonds5

About 1-[(2S)-4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]-2-[3-(1,3-oxazol-2-yl)pyrazolo[4,3-b]pyridin-1-yl]ethanone

1-[(2S)-4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]-2-[3-(1,3-oxazol-2-yl)pyrazolo[4,3-b]pyridin-1-yl]ethanone (PubChem CID 142790141) has the molecular formula C23H22ClFN6O3 and a molecular weight of 484.92 g/mol. Its IUPAC name is 1-[(2S)-4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]-2-[3-(1,3-oxazol-2-yl)pyrazolo[4,3-b]pyridin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(2S)-4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]-2-[3-(1,3-oxazol-2-yl)pyrazolo[4,3-b]pyridin-1-yl]ethanone
PubChem CID142790141
Molecular FormulaC23H22ClFN6O3
Molecular Weight484.92 g/mol
Exact Mass484.14
IUPAC Name1-[(2S)-4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]-2-[3-(1,3-oxazol-2-yl)pyrazolo[4,3-b]pyridin-1-yl]ethanone
SMILESCOc1cc(N2CCN(C(=O)Cn3nc(-c4ncco4)c4ncccc43)[C@@H](C)C2)c(F)cc1Cl
InChIInChI=1S/C23H22ClFN6O3/c1-14-12-29(18-11-19(33-2)15(24)10-16(18)25)7-8-30(14)20(32)13-31-17-4-3-5-26-21(17)22(28-31)23-27-6-9-34-23/h3-6,9-11,14H,7-8,12-13H2,1-2H3/t14-/m0/s1
InChIKeyRAHCNMSUNUSKQK-AWEZNQCLSA-N
XLogP3.62
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.92
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 1-[(2S)-4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]-2-[3-(1,3-oxazol-2-yl)pyrazolo[4,3-b]pyridin-1-yl]ethanone with MolForge

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Related Compounds

1-[(2S)-4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]-2-(3-iodopyrazolo[4,3-b]pyridin-1-yl)ethanone
CID 142790176
1-[(2S)-4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]-2-[3-(4,5-dihydro-1H-imidazol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]ethanone
CID 70946568
1-[(2S)-4-(4-chloro-2-fluoro-5-methylphenyl)-2-methylpiperazin-1-yl]-2-(3-methylpyrazolo[5,4-b]pyridin-1-yl)ethanone
CID 58237715
1-[4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]-2-[(1E,4Z,6Z)-8-methyl-9-(1,3-thiazol-2-yl)-3,8-dihydro-1,2,4-triazonin-2-yl]ethanone
CID 143383916
1-[4-(4-chloro-3-methoxyphenyl)-2-methylpiperazin-1-yl]-2-[4-chloro-5-pyridin-2-yl-3-(trifluoromethyl)pyrazol-1-yl]ethanone
CID 68652913
2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[(2R)-4-(4-fluoro-3-methoxyphenyl)-2-methylpiperazin-1-yl]ethanone
CID 59492286
1-[4-(4-chloro-3-methoxyphenyl)-2-methylpiperazin-1-yl]-2-(4-chloro-5-methyl-3-pyrazol-1-ylpyrazol-1-yl)ethanone
CID 68653591
1-[7-(4-chloro-2-fluoro-5-methoxyphenyl)-4,7-diazaspiro[2.5]octan-4-yl]-2-[4-chloro-3-pyridin-2-yl-5-(trifluoromethyl)pyrazol-1-yl]ethanone
CID 143061745
1-[(2R)-4-(2-methoxyphenyl)-2-methylpiperazin-1-yl]-3-(5-methylpyrazol-1-yl)propan-1-one
CID 95870124
2-[4-amino-3-(4,5-dihydro-1H-imidazol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-1-[(2S)-4-(4-chloro-2-fluorophenyl)-2-methylpiperazin-1-yl]ethanone
CID 70908369
1-[(2S)-4-(4-chloro-3-methoxyphenyl)-2-methylpiperazin-1-yl]-2-(4-chloro-5-methyl-3-methylsulfonylpyrazol-1-yl)ethanone
CID 11374923
ethyl 1-[2-[4-(4-chloro-3-methoxyphenyl)-2-methylpiperazin-1-yl]-2-oxoethyl]-5-methyl-3-(5-methyl-1,2-oxazol-3-yl)pyrazole-4-carboxylate
CID 68652527

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]-2-[3-(1,3-oxazol-2-yl)pyrazolo[4,3-b]pyridin-1-yl]ethanone?
The IUPAC name of 1-[(2S)-4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]-2-[3-(1,3-oxazol-2-yl)pyrazolo[4,3-b]pyridin-1-yl]ethanone (CID 142790141) is 1-[(2S)-4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]-2-[3-(1,3-oxazol-2-yl)pyrazolo[4,3-b]pyridin-1-yl]ethanone.
What is the SMILES notation for 1-[(2S)-4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]-2-[3-(1,3-oxazol-2-yl)pyrazolo[4,3-b]pyridin-1-yl]ethanone?
The canonical SMILES for 1-[(2S)-4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]-2-[3-(1,3-oxazol-2-yl)pyrazolo[4,3-b]pyridin-1-yl]ethanone is COc1cc(N2CCN(C(=O)Cn3nc(-c4ncco4)c4ncccc43)[C@@H](C)C2)c(F)cc1Cl.
What is the InChIKey of 1-[(2S)-4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]-2-[3-(1,3-oxazol-2-yl)pyrazolo[4,3-b]pyridin-1-yl]ethanone?
The InChIKey is RAHCNMSUNUSKQK-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H22ClFN6O3/c1-14-12-29(18-11-19(33-2)15(24)10-16(18)25)7-8-30(14)20(32)13-31-17-4-3-5-26-21(17)22(28-31)23-27-6-9-34-23/h3-6,9-11,14H,7-8,12-13H2,1-2H3/t14-/m0/s1.
What are the key properties of 1-[(2S)-4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]-2-[3-(1,3-oxazol-2-yl)pyrazolo[4,3-b]pyridin-1-yl]ethanone?
1-[(2S)-4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]-2-[3-(1,3-oxazol-2-yl)pyrazolo[4,3-b]pyridin-1-yl]ethanone has a molecular weight of 484.92 g/mol, XLogP of 3.62, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]-2-[3-(1,3-oxazol-2-yl)pyrazolo[4,3-b]pyridin-1-yl]ethanone is sourced from PubChem (CID 142790141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).