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

C23H22ClFN6OS — CID 58237747

IUPAC1-[(2S)-4-(4-chloro-2-fluoro-5-methylphenyl)-2-methylpiperazin-1-yl]-2-[3-(1,3-thiazol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]ethanone
SMILESCc1cc(N2CCN(C(=O)Cn3nc(-c4nccs4)c4cccnc43)[C@@H](C)C2)c(F)cc1Cl
InChIInChI=1S/C23H22ClFN6OS/c1-14-10-19(18(25)11-17(14)24)29-7-8-30(15(2)12-29)20(32)13-31-22-16(4-3-5-26-22)21(28-31)23-27-6-9-33-23/h3-6,9-11,15H,7-8,12-13H2,1-2H3/t15-/m0/s1
InChIKeyVZAXUNWBRHFDCS-HNNXBMFYSA-N
MW484.99 g/mol
LogP4.39
Rot. Bonds4

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

1-[(2S)-4-(4-chloro-2-fluoro-5-methylphenyl)-2-methylpiperazin-1-yl]-2-[3-(1,3-thiazol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]ethanone (PubChem CID 58237747) has the molecular formula C23H22ClFN6OS and a molecular weight of 484.99 g/mol. Its IUPAC name is 1-[(2S)-4-(4-chloro-2-fluoro-5-methylphenyl)-2-methylpiperazin-1-yl]-2-[3-(1,3-thiazol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(2S)-4-(4-chloro-2-fluoro-5-methylphenyl)-2-methylpiperazin-1-yl]-2-[3-(1,3-thiazol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]ethanone
PubChem CID58237747
Molecular FormulaC23H22ClFN6OS
Molecular Weight484.99 g/mol
Exact Mass484.12
IUPAC Name1-[(2S)-4-(4-chloro-2-fluoro-5-methylphenyl)-2-methylpiperazin-1-yl]-2-[3-(1,3-thiazol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]ethanone
SMILESCc1cc(N2CCN(C(=O)Cn3nc(-c4nccs4)c4cccnc43)[C@@H](C)C2)c(F)cc1Cl
InChIInChI=1S/C23H22ClFN6OS/c1-14-10-19(18(25)11-17(14)24)29-7-8-30(15(2)12-29)20(32)13-31-22-16(4-3-5-26-22)21(28-31)23-27-6-9-33-23/h3-6,9-11,15H,7-8,12-13H2,1-2H3/t15-/m0/s1
InChIKeyVZAXUNWBRHFDCS-HNNXBMFYSA-N
XLogP4.39
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.99
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-4-(4-chloro-2-fluoro-5-methylphenyl)-2-methylpiperazin-1-yl]-2-[3-(1,3-thiazol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]ethanone?
The IUPAC name of 1-[(2S)-4-(4-chloro-2-fluoro-5-methylphenyl)-2-methylpiperazin-1-yl]-2-[3-(1,3-thiazol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]ethanone (CID 58237747) is 1-[(2S)-4-(4-chloro-2-fluoro-5-methylphenyl)-2-methylpiperazin-1-yl]-2-[3-(1,3-thiazol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]ethanone.
What is the SMILES notation for 1-[(2S)-4-(4-chloro-2-fluoro-5-methylphenyl)-2-methylpiperazin-1-yl]-2-[3-(1,3-thiazol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]ethanone?
The canonical SMILES for 1-[(2S)-4-(4-chloro-2-fluoro-5-methylphenyl)-2-methylpiperazin-1-yl]-2-[3-(1,3-thiazol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]ethanone is Cc1cc(N2CCN(C(=O)Cn3nc(-c4nccs4)c4cccnc43)[C@@H](C)C2)c(F)cc1Cl.
What is the InChIKey of 1-[(2S)-4-(4-chloro-2-fluoro-5-methylphenyl)-2-methylpiperazin-1-yl]-2-[3-(1,3-thiazol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]ethanone?
The InChIKey is VZAXUNWBRHFDCS-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H22ClFN6OS/c1-14-10-19(18(25)11-17(14)24)29-7-8-30(15(2)12-29)20(32)13-31-22-16(4-3-5-26-22)21(28-31)23-27-6-9-33-23/h3-6,9-11,15H,7-8,12-13H2,1-2H3/t15-/m0/s1.
What are the key properties of 1-[(2S)-4-(4-chloro-2-fluoro-5-methylphenyl)-2-methylpiperazin-1-yl]-2-[3-(1,3-thiazol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]ethanone?
1-[(2S)-4-(4-chloro-2-fluoro-5-methylphenyl)-2-methylpiperazin-1-yl]-2-[3-(1,3-thiazol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]ethanone has a molecular weight of 484.99 g/mol, XLogP of 4.39, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-4-(4-chloro-2-fluoro-5-methylphenyl)-2-methylpiperazin-1-yl]-2-[3-(1,3-thiazol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]ethanone is sourced from PubChem (CID 58237747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).