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

C20H21ClFN5O2 — CID 11984566

IUPAC1-[(2S)-4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]-2-pyrazolo[5,4-b]pyridin-1-ylethanone
SMILESCOc1cc(N2CCN(C(=O)Cn3ncc4cccnc43)[C@@H](C)C2)c(F)cc1Cl
InChIInChI=1S/C20H21ClFN5O2/c1-13-11-25(17-9-18(29-2)15(21)8-16(17)22)6-7-26(13)19(28)12-27-20-14(10-24-27)4-3-5-23-20/h3-5,8-10,13H,6-7,11-12H2,1-2H3/t13-/m0/s1
InChIKeyLLBQFMCDXJRRPH-ZDUSSCGKSA-N
MW417.87 g/mol
LogP2.97
Rot. Bonds4

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

1-[(2S)-4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]-2-pyrazolo[5,4-b]pyridin-1-ylethanone (PubChem CID 11984566) has the molecular formula C20H21ClFN5O2 and a molecular weight of 417.87 g/mol. Its IUPAC name is 1-[(2S)-4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]-2-pyrazolo[5,4-b]pyridin-1-ylethanone.

Molecular Properties

Compound Name1-[(2S)-4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]-2-pyrazolo[5,4-b]pyridin-1-ylethanone
PubChem CID11984566
Molecular FormulaC20H21ClFN5O2
Molecular Weight417.87 g/mol
Exact Mass417.14
IUPAC Name1-[(2S)-4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]-2-pyrazolo[5,4-b]pyridin-1-ylethanone
SMILESCOc1cc(N2CCN(C(=O)Cn3ncc4cccnc43)[C@@H](C)C2)c(F)cc1Cl
InChIInChI=1S/C20H21ClFN5O2/c1-13-11-25(17-9-18(29-2)15(21)8-16(17)22)6-7-26(13)19(28)12-27-20-14(10-24-27)4-3-5-23-20/h3-5,8-10,13H,6-7,11-12H2,1-2H3/t13-/m0/s1
InChIKeyLLBQFMCDXJRRPH-ZDUSSCGKSA-N
XLogP2.97
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.87
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]-2-pyrazolo[5,4-b]pyridin-1-ylethanone?
The IUPAC name of 1-[(2S)-4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]-2-pyrazolo[5,4-b]pyridin-1-ylethanone (CID 11984566) is 1-[(2S)-4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]-2-pyrazolo[5,4-b]pyridin-1-ylethanone.
What is the SMILES notation for 1-[(2S)-4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]-2-pyrazolo[5,4-b]pyridin-1-ylethanone?
The canonical SMILES for 1-[(2S)-4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]-2-pyrazolo[5,4-b]pyridin-1-ylethanone is COc1cc(N2CCN(C(=O)Cn3ncc4cccnc43)[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-pyrazolo[5,4-b]pyridin-1-ylethanone?
The InChIKey is LLBQFMCDXJRRPH-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H21ClFN5O2/c1-13-11-25(17-9-18(29-2)15(21)8-16(17)22)6-7-26(13)19(28)12-27-20-14(10-24-27)4-3-5-23-20/h3-5,8-10,13H,6-7,11-12H2,1-2H3/t13-/m0/s1.
What are the key properties of 1-[(2S)-4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]-2-pyrazolo[5,4-b]pyridin-1-ylethanone?
1-[(2S)-4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]-2-pyrazolo[5,4-b]pyridin-1-ylethanone has a molecular weight of 417.87 g/mol, XLogP of 2.97, 4 rotatable bonds, 0 hydrogen bond donors, and 6 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-pyrazolo[5,4-b]pyridin-1-ylethanone is sourced from PubChem (CID 11984566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).