2-[4-[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]-N-[1-(1-hydroxycyclopropanecarbonyl)azetidin-3-yl]acetamide

C22H26FN7O3 — CID 126567220

IUPAC2-[4-[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]-N-[1-(1-hydroxycyclopropanecarbonyl)azetidin-3-yl]acetamide
SMILESO=C(CN1CCN(c2nncc(-c3ccc(F)cc3)n2)CC1)NC1CN(C(=O)C2(O)CC2)C1
InChIInChI=1S/C22H26FN7O3/c23-16-3-1-15(2-4-16)18-11-24-27-21(26-18)29-9-7-28(8-10-29)14-19(31)25-17-12-30(13-17)20(32)22(33)5-6-22/h1-4,11,17,33H,5-10,12-14H2,(H,25,31)
InChIKeySHWOTKMXUJKKLF-UHFFFAOYSA-N
MW455.49 g/mol
LogP-0.35
Rot. Bonds6

About 2-[4-[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]-N-[1-(1-hydroxycyclopropanecarbonyl)azetidin-3-yl]acetamide

2-[4-[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]-N-[1-(1-hydroxycyclopropanecarbonyl)azetidin-3-yl]acetamide (PubChem CID 126567220) has the molecular formula C22H26FN7O3 and a molecular weight of 455.49 g/mol. Its IUPAC name is 2-[4-[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]-N-[1-(1-hydroxycyclopropanecarbonyl)azetidin-3-yl]acetamide.

Molecular Properties

Compound Name2-[4-[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]-N-[1-(1-hydroxycyclopropanecarbonyl)azetidin-3-yl]acetamide
PubChem CID126567220
Molecular FormulaC22H26FN7O3
Molecular Weight455.49 g/mol
Exact Mass455.21
IUPAC Name2-[4-[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]-N-[1-(1-hydroxycyclopropanecarbonyl)azetidin-3-yl]acetamide
SMILESO=C(CN1CCN(c2nncc(-c3ccc(F)cc3)n2)CC1)NC1CN(C(=O)C2(O)CC2)C1
InChIInChI=1S/C22H26FN7O3/c23-16-3-1-15(2-4-16)18-11-24-27-21(26-18)29-9-7-28(8-10-29)14-19(31)25-17-12-30(13-17)20(32)22(33)5-6-22/h1-4,11,17,33H,5-10,12-14H2,(H,25,31)
InChIKeySHWOTKMXUJKKLF-UHFFFAOYSA-N
XLogP-0.35
TPSA114.79 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.49
LogP ≤ 5-0.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]-N-[1-(1-hydroxycyclopropanecarbonyl)azetidin-3-yl]acetamide?
The IUPAC name of 2-[4-[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]-N-[1-(1-hydroxycyclopropanecarbonyl)azetidin-3-yl]acetamide (CID 126567220) is 2-[4-[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]-N-[1-(1-hydroxycyclopropanecarbonyl)azetidin-3-yl]acetamide.
What is the SMILES notation for 2-[4-[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]-N-[1-(1-hydroxycyclopropanecarbonyl)azetidin-3-yl]acetamide?
The canonical SMILES for 2-[4-[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]-N-[1-(1-hydroxycyclopropanecarbonyl)azetidin-3-yl]acetamide is O=C(CN1CCN(c2nncc(-c3ccc(F)cc3)n2)CC1)NC1CN(C(=O)C2(O)CC2)C1.
What is the InChIKey of 2-[4-[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]-N-[1-(1-hydroxycyclopropanecarbonyl)azetidin-3-yl]acetamide?
The InChIKey is SHWOTKMXUJKKLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN7O3/c23-16-3-1-15(2-4-16)18-11-24-27-21(26-18)29-9-7-28(8-10-29)14-19(31)25-17-12-30(13-17)20(32)22(33)5-6-22/h1-4,11,17,33H,5-10,12-14H2,(H,25,31).
What are the key properties of 2-[4-[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]-N-[1-(1-hydroxycyclopropanecarbonyl)azetidin-3-yl]acetamide?
2-[4-[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]-N-[1-(1-hydroxycyclopropanecarbonyl)azetidin-3-yl]acetamide has a molecular weight of 455.49 g/mol, XLogP of -0.35, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]-N-[1-(1-hydroxycyclopropanecarbonyl)azetidin-3-yl]acetamide is sourced from PubChem (CID 126567220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).