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

C21H23ClFN5O — CID 58237715

IUPAC1-[(2S)-4-(4-chloro-2-fluoro-5-methylphenyl)-2-methylpiperazin-1-yl]-2-(3-methylpyrazolo[5,4-b]pyridin-1-yl)ethanone
SMILESCc1cc(N2CCN(C(=O)Cn3nc(C)c4cccnc43)[C@@H](C)C2)c(F)cc1Cl
InChIInChI=1S/C21H23ClFN5O/c1-13-9-19(18(23)10-17(13)22)26-7-8-27(14(2)11-26)20(29)12-28-21-16(15(3)25-28)5-4-6-24-21/h4-6,9-10,14H,7-8,11-12H2,1-3H3/t14-/m0/s1
InChIKeyDUEAEDKDGCTRIS-AWEZNQCLSA-N
MW415.90 g/mol
LogP3.58
Rot. Bonds3

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

1-[(2S)-4-(4-chloro-2-fluoro-5-methylphenyl)-2-methylpiperazin-1-yl]-2-(3-methylpyrazolo[5,4-b]pyridin-1-yl)ethanone (PubChem CID 58237715) has the molecular formula C21H23ClFN5O and a molecular weight of 415.90 g/mol. Its IUPAC name is 1-[(2S)-4-(4-chloro-2-fluoro-5-methylphenyl)-2-methylpiperazin-1-yl]-2-(3-methylpyrazolo[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-methylpyrazolo[5,4-b]pyridin-1-yl)ethanone
PubChem CID58237715
Molecular FormulaC21H23ClFN5O
Molecular Weight415.90 g/mol
Exact Mass415.16
IUPAC Name1-[(2S)-4-(4-chloro-2-fluoro-5-methylphenyl)-2-methylpiperazin-1-yl]-2-(3-methylpyrazolo[5,4-b]pyridin-1-yl)ethanone
SMILESCc1cc(N2CCN(C(=O)Cn3nc(C)c4cccnc43)[C@@H](C)C2)c(F)cc1Cl
InChIInChI=1S/C21H23ClFN5O/c1-13-9-19(18(23)10-17(13)22)26-7-8-27(14(2)11-26)20(29)12-28-21-16(15(3)25-28)5-4-6-24-21/h4-6,9-10,14H,7-8,11-12H2,1-3H3/t14-/m0/s1
InChIKeyDUEAEDKDGCTRIS-AWEZNQCLSA-N
XLogP3.58
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.90
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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-methylpyrazolo[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-methylpyrazolo[5,4-b]pyridin-1-yl)ethanone (CID 58237715) is 1-[(2S)-4-(4-chloro-2-fluoro-5-methylphenyl)-2-methylpiperazin-1-yl]-2-(3-methylpyrazolo[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-methylpyrazolo[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-methylpyrazolo[5,4-b]pyridin-1-yl)ethanone is Cc1cc(N2CCN(C(=O)Cn3nc(C)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-methylpyrazolo[5,4-b]pyridin-1-yl)ethanone?
The InChIKey is DUEAEDKDGCTRIS-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H23ClFN5O/c1-13-9-19(18(23)10-17(13)22)26-7-8-27(14(2)11-26)20(29)12-28-21-16(15(3)25-28)5-4-6-24-21/h4-6,9-10,14H,7-8,11-12H2,1-3H3/t14-/m0/s1.
What are the key properties of 1-[(2S)-4-(4-chloro-2-fluoro-5-methylphenyl)-2-methylpiperazin-1-yl]-2-(3-methylpyrazolo[5,4-b]pyridin-1-yl)ethanone?
1-[(2S)-4-(4-chloro-2-fluoro-5-methylphenyl)-2-methylpiperazin-1-yl]-2-(3-methylpyrazolo[5,4-b]pyridin-1-yl)ethanone has a molecular weight of 415.90 g/mol, XLogP of 3.58, 3 rotatable bonds, 0 hydrogen bond donors, and 5 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-methylpyrazolo[5,4-b]pyridin-1-yl)ethanone is sourced from PubChem (CID 58237715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).