3-[[4-fluoro-3-[4-[2-methyl-2-(methylamino)propanoyl]piperazine-1-carbonyl]phenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one

C23H30FN5O3 — CID 24822105

IUPAC3-[[4-fluoro-3-[4-[2-methyl-2-(methylamino)propanoyl]piperazine-1-carbonyl]phenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one
SMILESCNC(C)(C)C(=O)N1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c(C)c3C)ccc2F)CC1
InChIInChI=1S/C23H30FN5O3/c1-14-15(2)20(30)27-26-19(14)13-16-6-7-18(24)17(12-16)21(31)28-8-10-29(11-9-28)22(32)23(3,4)25-5/h6-7,12,25H,8-11,13H2,1-5H3,(H,27,30)
InChIKeyWHRJZXHIFTWNOU-UHFFFAOYSA-N
MW443.52 g/mol
LogP1.40
Rot. Bonds5

About 3-[[4-fluoro-3-[4-[2-methyl-2-(methylamino)propanoyl]piperazine-1-carbonyl]phenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one

3-[[4-fluoro-3-[4-[2-methyl-2-(methylamino)propanoyl]piperazine-1-carbonyl]phenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one (PubChem CID 24822105) has the molecular formula C23H30FN5O3 and a molecular weight of 443.52 g/mol. Its IUPAC name is 3-[[4-fluoro-3-[4-[2-methyl-2-(methylamino)propanoyl]piperazine-1-carbonyl]phenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one.

Molecular Properties

Compound Name3-[[4-fluoro-3-[4-[2-methyl-2-(methylamino)propanoyl]piperazine-1-carbonyl]phenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one
PubChem CID24822105
Molecular FormulaC23H30FN5O3
Molecular Weight443.52 g/mol
Exact Mass443.23
IUPAC Name3-[[4-fluoro-3-[4-[2-methyl-2-(methylamino)propanoyl]piperazine-1-carbonyl]phenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one
SMILESCNC(C)(C)C(=O)N1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c(C)c3C)ccc2F)CC1
InChIInChI=1S/C23H30FN5O3/c1-14-15(2)20(30)27-26-19(14)13-16-6-7-18(24)17(12-16)21(31)28-8-10-29(11-9-28)22(32)23(3,4)25-5/h6-7,12,25H,8-11,13H2,1-5H3,(H,27,30)
InChIKeyWHRJZXHIFTWNOU-UHFFFAOYSA-N
XLogP1.40
TPSA98.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.52
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-fluoro-3-[4-[2-methyl-2-(methylamino)propanoyl]piperazine-1-carbonyl]phenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one?
The IUPAC name of 3-[[4-fluoro-3-[4-[2-methyl-2-(methylamino)propanoyl]piperazine-1-carbonyl]phenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one (CID 24822105) is 3-[[4-fluoro-3-[4-[2-methyl-2-(methylamino)propanoyl]piperazine-1-carbonyl]phenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one.
What is the SMILES notation for 3-[[4-fluoro-3-[4-[2-methyl-2-(methylamino)propanoyl]piperazine-1-carbonyl]phenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one?
The canonical SMILES for 3-[[4-fluoro-3-[4-[2-methyl-2-(methylamino)propanoyl]piperazine-1-carbonyl]phenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one is CNC(C)(C)C(=O)N1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c(C)c3C)ccc2F)CC1.
What is the InChIKey of 3-[[4-fluoro-3-[4-[2-methyl-2-(methylamino)propanoyl]piperazine-1-carbonyl]phenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one?
The InChIKey is WHRJZXHIFTWNOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30FN5O3/c1-14-15(2)20(30)27-26-19(14)13-16-6-7-18(24)17(12-16)21(31)28-8-10-29(11-9-28)22(32)23(3,4)25-5/h6-7,12,25H,8-11,13H2,1-5H3,(H,27,30).
What are the key properties of 3-[[4-fluoro-3-[4-[2-methyl-2-(methylamino)propanoyl]piperazine-1-carbonyl]phenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one?
3-[[4-fluoro-3-[4-[2-methyl-2-(methylamino)propanoyl]piperazine-1-carbonyl]phenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one has a molecular weight of 443.52 g/mol, XLogP of 1.40, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-fluoro-3-[4-[2-methyl-2-(methylamino)propanoyl]piperazine-1-carbonyl]phenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one is sourced from PubChem (CID 24822105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).