(2S)-2-[3-[2-[3-(fluoromethyl)azetidin-1-yl]ethyl]-5-methyl-6-oxopyridazin-1-yl]-4-methylpentanoic acid

C17H26FN3O3 — CID 168984558

IUPAC(2S)-2-[3-[2-[3-(fluoromethyl)azetidin-1-yl]ethyl]-5-methyl-6-oxopyridazin-1-yl]-4-methylpentanoic acid
SMILESCc1cc(CCN2CC(CF)C2)nn([C@@H](CC(C)C)C(=O)O)c1=O
InChIInChI=1S/C17H26FN3O3/c1-11(2)6-15(17(23)24)21-16(22)12(3)7-14(19-21)4-5-20-9-13(8-18)10-20/h7,11,13,15H,4-6,8-10H2,1-3H3,(H,23,24)/t15-/m0/s1
InChIKeyBKMCDJWVAIMPFH-HNNXBMFYSA-N
MW339.41 g/mol
LogP1.67
Rot. Bonds8

About (2S)-2-[3-[2-[3-(fluoromethyl)azetidin-1-yl]ethyl]-5-methyl-6-oxopyridazin-1-yl]-4-methylpentanoic acid

(2S)-2-[3-[2-[3-(fluoromethyl)azetidin-1-yl]ethyl]-5-methyl-6-oxopyridazin-1-yl]-4-methylpentanoic acid (PubChem CID 168984558) has the molecular formula C17H26FN3O3 and a molecular weight of 339.41 g/mol. Its IUPAC name is (2S)-2-[3-[2-[3-(fluoromethyl)azetidin-1-yl]ethyl]-5-methyl-6-oxopyridazin-1-yl]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[3-[2-[3-(fluoromethyl)azetidin-1-yl]ethyl]-5-methyl-6-oxopyridazin-1-yl]-4-methylpentanoic acid
PubChem CID168984558
Molecular FormulaC17H26FN3O3
Molecular Weight339.41 g/mol
Exact Mass339.20
IUPAC Name(2S)-2-[3-[2-[3-(fluoromethyl)azetidin-1-yl]ethyl]-5-methyl-6-oxopyridazin-1-yl]-4-methylpentanoic acid
SMILESCc1cc(CCN2CC(CF)C2)nn([C@@H](CC(C)C)C(=O)O)c1=O
InChIInChI=1S/C17H26FN3O3/c1-11(2)6-15(17(23)24)21-16(22)12(3)7-14(19-21)4-5-20-9-13(8-18)10-20/h7,11,13,15H,4-6,8-10H2,1-3H3,(H,23,24)/t15-/m0/s1
InChIKeyBKMCDJWVAIMPFH-HNNXBMFYSA-N
XLogP1.67
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.41
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-[2-[3-(fluoromethyl)azetidin-1-yl]ethyl]-5-methyl-6-oxopyridazin-1-yl]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[3-[2-[3-(fluoromethyl)azetidin-1-yl]ethyl]-5-methyl-6-oxopyridazin-1-yl]-4-methylpentanoic acid (CID 168984558) is (2S)-2-[3-[2-[3-(fluoromethyl)azetidin-1-yl]ethyl]-5-methyl-6-oxopyridazin-1-yl]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[3-[2-[3-(fluoromethyl)azetidin-1-yl]ethyl]-5-methyl-6-oxopyridazin-1-yl]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[3-[2-[3-(fluoromethyl)azetidin-1-yl]ethyl]-5-methyl-6-oxopyridazin-1-yl]-4-methylpentanoic acid is Cc1cc(CCN2CC(CF)C2)nn([C@@H](CC(C)C)C(=O)O)c1=O.
What is the InChIKey of (2S)-2-[3-[2-[3-(fluoromethyl)azetidin-1-yl]ethyl]-5-methyl-6-oxopyridazin-1-yl]-4-methylpentanoic acid?
The InChIKey is BKMCDJWVAIMPFH-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H26FN3O3/c1-11(2)6-15(17(23)24)21-16(22)12(3)7-14(19-21)4-5-20-9-13(8-18)10-20/h7,11,13,15H,4-6,8-10H2,1-3H3,(H,23,24)/t15-/m0/s1.
What are the key properties of (2S)-2-[3-[2-[3-(fluoromethyl)azetidin-1-yl]ethyl]-5-methyl-6-oxopyridazin-1-yl]-4-methylpentanoic acid?
(2S)-2-[3-[2-[3-(fluoromethyl)azetidin-1-yl]ethyl]-5-methyl-6-oxopyridazin-1-yl]-4-methylpentanoic acid has a molecular weight of 339.41 g/mol, XLogP of 1.67, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-[2-[3-(fluoromethyl)azetidin-1-yl]ethyl]-5-methyl-6-oxopyridazin-1-yl]-4-methylpentanoic acid is sourced from PubChem (CID 168984558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).