3-[[(2S)-4-[3-fluoro-5-(2-methylpropyl)-2-(2H-tetrazol-5-yl)phenyl]-2-methylpiperazin-1-yl]methyl]pyridazine

C21H27FN8 — CID 171378328

IUPAC3-[[(2S)-4-[3-fluoro-5-(2-methylpropyl)-2-(2H-tetrazol-5-yl)phenyl]-2-methylpiperazin-1-yl]methyl]pyridazine
SMILESCC(C)Cc1cc(F)c(-c2nn[nH]n2)c(N2CCN(Cc3cccnn3)[C@@H](C)C2)c1
InChIInChI=1S/C21H27FN8/c1-14(2)9-16-10-18(22)20(21-25-27-28-26-21)19(11-16)30-8-7-29(15(3)12-30)13-17-5-4-6-23-24-17/h4-6,10-11,14-15H,7-9,12-13H2,1-3H3,(H,25,26,27,28)/t15-/m0/s1
InChIKeyBHRGLVGWNMTDFE-HNNXBMFYSA-N
MW410.50 g/mol
LogP2.70
Rot. Bonds6

About 3-[[(2S)-4-[3-fluoro-5-(2-methylpropyl)-2-(2H-tetrazol-5-yl)phenyl]-2-methylpiperazin-1-yl]methyl]pyridazine

3-[[(2S)-4-[3-fluoro-5-(2-methylpropyl)-2-(2H-tetrazol-5-yl)phenyl]-2-methylpiperazin-1-yl]methyl]pyridazine (PubChem CID 171378328) has the molecular formula C21H27FN8 and a molecular weight of 410.50 g/mol. Its IUPAC name is 3-[[(2S)-4-[3-fluoro-5-(2-methylpropyl)-2-(2H-tetrazol-5-yl)phenyl]-2-methylpiperazin-1-yl]methyl]pyridazine.

Molecular Properties

Compound Name3-[[(2S)-4-[3-fluoro-5-(2-methylpropyl)-2-(2H-tetrazol-5-yl)phenyl]-2-methylpiperazin-1-yl]methyl]pyridazine
PubChem CID171378328
Molecular FormulaC21H27FN8
Molecular Weight410.50 g/mol
Exact Mass410.23
IUPAC Name3-[[(2S)-4-[3-fluoro-5-(2-methylpropyl)-2-(2H-tetrazol-5-yl)phenyl]-2-methylpiperazin-1-yl]methyl]pyridazine
SMILESCC(C)Cc1cc(F)c(-c2nn[nH]n2)c(N2CCN(Cc3cccnn3)[C@@H](C)C2)c1
InChIInChI=1S/C21H27FN8/c1-14(2)9-16-10-18(22)20(21-25-27-28-26-21)19(11-16)30-8-7-29(15(3)12-30)13-17-5-4-6-23-24-17/h4-6,10-11,14-15H,7-9,12-13H2,1-3H3,(H,25,26,27,28)/t15-/m0/s1
InChIKeyBHRGLVGWNMTDFE-HNNXBMFYSA-N
XLogP2.70
TPSA86.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-4-[3-fluoro-5-(2-methylpropyl)-2-(2H-tetrazol-5-yl)phenyl]-2-methylpiperazin-1-yl]methyl]pyridazine?
The IUPAC name of 3-[[(2S)-4-[3-fluoro-5-(2-methylpropyl)-2-(2H-tetrazol-5-yl)phenyl]-2-methylpiperazin-1-yl]methyl]pyridazine (CID 171378328) is 3-[[(2S)-4-[3-fluoro-5-(2-methylpropyl)-2-(2H-tetrazol-5-yl)phenyl]-2-methylpiperazin-1-yl]methyl]pyridazine.
What is the SMILES notation for 3-[[(2S)-4-[3-fluoro-5-(2-methylpropyl)-2-(2H-tetrazol-5-yl)phenyl]-2-methylpiperazin-1-yl]methyl]pyridazine?
The canonical SMILES for 3-[[(2S)-4-[3-fluoro-5-(2-methylpropyl)-2-(2H-tetrazol-5-yl)phenyl]-2-methylpiperazin-1-yl]methyl]pyridazine is CC(C)Cc1cc(F)c(-c2nn[nH]n2)c(N2CCN(Cc3cccnn3)[C@@H](C)C2)c1.
What is the InChIKey of 3-[[(2S)-4-[3-fluoro-5-(2-methylpropyl)-2-(2H-tetrazol-5-yl)phenyl]-2-methylpiperazin-1-yl]methyl]pyridazine?
The InChIKey is BHRGLVGWNMTDFE-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H27FN8/c1-14(2)9-16-10-18(22)20(21-25-27-28-26-21)19(11-16)30-8-7-29(15(3)12-30)13-17-5-4-6-23-24-17/h4-6,10-11,14-15H,7-9,12-13H2,1-3H3,(H,25,26,27,28)/t15-/m0/s1.
What are the key properties of 3-[[(2S)-4-[3-fluoro-5-(2-methylpropyl)-2-(2H-tetrazol-5-yl)phenyl]-2-methylpiperazin-1-yl]methyl]pyridazine?
3-[[(2S)-4-[3-fluoro-5-(2-methylpropyl)-2-(2H-tetrazol-5-yl)phenyl]-2-methylpiperazin-1-yl]methyl]pyridazine has a molecular weight of 410.50 g/mol, XLogP of 2.70, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S)-4-[3-fluoro-5-(2-methylpropyl)-2-(2H-tetrazol-5-yl)phenyl]-2-methylpiperazin-1-yl]methyl]pyridazine is sourced from PubChem (CID 171378328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).