N-[(2S)-2-[(4-fluoro-2-methylphenyl)methyl]-3-(methylamino)-3-oxopropyl]-6-oxo-1H-pyridazine-3-carboxamide

C17H19FN4O3 — CID 164636887

IUPACN-[(2S)-2-[(4-fluoro-2-methylphenyl)methyl]-3-(methylamino)-3-oxopropyl]-6-oxo-1H-pyridazine-3-carboxamide
SMILESCNC(=O)[C@H](CNC(=O)c1ccc(=O)[nH]n1)Cc1ccc(F)cc1C
InChIInChI=1S/C17H19FN4O3/c1-10-7-13(18)4-3-11(10)8-12(16(24)19-2)9-20-17(25)14-5-6-15(23)22-21-14/h3-7,12H,8-9H2,1-2H3,(H,19,24)(H,20,25)(H,22,23)/t12-/m0/s1
InChIKeyLFNONWMVNFVGKT-LBPRGKRZSA-N
MW346.36 g/mol
LogP0.55
Rot. Bonds6

About N-[(2S)-2-[(4-fluoro-2-methylphenyl)methyl]-3-(methylamino)-3-oxopropyl]-6-oxo-1H-pyridazine-3-carboxamide

N-[(2S)-2-[(4-fluoro-2-methylphenyl)methyl]-3-(methylamino)-3-oxopropyl]-6-oxo-1H-pyridazine-3-carboxamide (PubChem CID 164636887) has the molecular formula C17H19FN4O3 and a molecular weight of 346.36 g/mol. Its IUPAC name is N-[(2S)-2-[(4-fluoro-2-methylphenyl)methyl]-3-(methylamino)-3-oxopropyl]-6-oxo-1H-pyridazine-3-carboxamide.

Molecular Properties

Compound NameN-[(2S)-2-[(4-fluoro-2-methylphenyl)methyl]-3-(methylamino)-3-oxopropyl]-6-oxo-1H-pyridazine-3-carboxamide
PubChem CID164636887
Molecular FormulaC17H19FN4O3
Molecular Weight346.36 g/mol
Exact Mass346.14
IUPAC NameN-[(2S)-2-[(4-fluoro-2-methylphenyl)methyl]-3-(methylamino)-3-oxopropyl]-6-oxo-1H-pyridazine-3-carboxamide
SMILESCNC(=O)[C@H](CNC(=O)c1ccc(=O)[nH]n1)Cc1ccc(F)cc1C
InChIInChI=1S/C17H19FN4O3/c1-10-7-13(18)4-3-11(10)8-12(16(24)19-2)9-20-17(25)14-5-6-15(23)22-21-14/h3-7,12H,8-9H2,1-2H3,(H,19,24)(H,20,25)(H,22,23)/t12-/m0/s1
InChIKeyLFNONWMVNFVGKT-LBPRGKRZSA-N
XLogP0.55
TPSA103.95 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.36
LogP ≤ 50.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-fluoro-2-methylphenyl)-6-oxo-1H-pyridazine-3-carboxamide
CID 31456332
N-(5-fluoro-2-methylphenyl)-6-oxo-1H-pyridazine-3-carboxamide
CID 103600396
N-[(2-methylphenyl)methyl]-6-oxo-1H-pyridazine-3-carboxamide
CID 31251595
N-[(4-methoxy-2,5-dimethylphenyl)methyl]-6-oxo-1H-pyridazine-3-carboxamide
CID 110793666
6-oxo-N-[2-(2,4,5-trimethylphenyl)ethyl]-1H-pyridazine-3-carboxamide
CID 110795749
N-[(2,5-dimethyl-1H-pyrrol-3-yl)methyl]-6-oxo-1H-pyridazine-3-carboxamide
CID 110794810
2-[[(2,6-dimethylbenzoyl)amino]methyl]-3-(4-fluoro-2-methylphenyl)propanoic acid
CID 167860287
N-[(2R)-2-(dimethylamino)-3-methylbutyl]-6-oxo-1H-pyridazine-3-carboxamide
CID 94182994
3-[(4-fluoro-2-methylphenyl)methyl]-5-hydroxypentan-2-one
CID 103344079
N-[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]-6-oxo-1H-pyridazine-3-carboxamide
CID 110795449
N-[4-(2,4-difluorophenoxy)but-2-ynyl]-6-oxo-1H-pyridazine-3-carboxamide
CID 90577595
N-[(3-methylphenyl)methyl]-6-oxo-1H-pyridazine-3-carboxamide
CID 33277905

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-[(4-fluoro-2-methylphenyl)methyl]-3-(methylamino)-3-oxopropyl]-6-oxo-1H-pyridazine-3-carboxamide?
The IUPAC name of N-[(2S)-2-[(4-fluoro-2-methylphenyl)methyl]-3-(methylamino)-3-oxopropyl]-6-oxo-1H-pyridazine-3-carboxamide (CID 164636887) is N-[(2S)-2-[(4-fluoro-2-methylphenyl)methyl]-3-(methylamino)-3-oxopropyl]-6-oxo-1H-pyridazine-3-carboxamide.
What is the SMILES notation for N-[(2S)-2-[(4-fluoro-2-methylphenyl)methyl]-3-(methylamino)-3-oxopropyl]-6-oxo-1H-pyridazine-3-carboxamide?
The canonical SMILES for N-[(2S)-2-[(4-fluoro-2-methylphenyl)methyl]-3-(methylamino)-3-oxopropyl]-6-oxo-1H-pyridazine-3-carboxamide is CNC(=O)[C@H](CNC(=O)c1ccc(=O)[nH]n1)Cc1ccc(F)cc1C.
What is the InChIKey of N-[(2S)-2-[(4-fluoro-2-methylphenyl)methyl]-3-(methylamino)-3-oxopropyl]-6-oxo-1H-pyridazine-3-carboxamide?
The InChIKey is LFNONWMVNFVGKT-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H19FN4O3/c1-10-7-13(18)4-3-11(10)8-12(16(24)19-2)9-20-17(25)14-5-6-15(23)22-21-14/h3-7,12H,8-9H2,1-2H3,(H,19,24)(H,20,25)(H,22,23)/t12-/m0/s1.
What are the key properties of N-[(2S)-2-[(4-fluoro-2-methylphenyl)methyl]-3-(methylamino)-3-oxopropyl]-6-oxo-1H-pyridazine-3-carboxamide?
N-[(2S)-2-[(4-fluoro-2-methylphenyl)methyl]-3-(methylamino)-3-oxopropyl]-6-oxo-1H-pyridazine-3-carboxamide has a molecular weight of 346.36 g/mol, XLogP of 0.55, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-[(4-fluoro-2-methylphenyl)methyl]-3-(methylamino)-3-oxopropyl]-6-oxo-1H-pyridazine-3-carboxamide is sourced from PubChem (CID 164636887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).