(2S,3S)-2-[[1-(4-fluorophenyl)-6-oxopyridazine-3-carbonyl]amino]-3-methylpentanoic acid

C17H18FN3O4 — CID 119194132

IUPAC(2S,3S)-2-[[1-(4-fluorophenyl)-6-oxopyridazine-3-carbonyl]amino]-3-methylpentanoic acid
SMILESCC[C@H](C)C(NC(=O)c1ccc(=O)n(-c2ccc(F)cc2)n1)C(=O)O
InChIInChI=1S/C17H18FN3O4/c1-3-10(2)15(17(24)25)19-16(23)13-8-9-14(22)21(20-13)12-6-4-11(18)5-7-12/h4-10,15H,3H2,1-2H3,(H,19,23)(H,24,25)/t10-,15?/m0/s1
InChIKeyOGOLMUQSODNETE-MYHCZTBNSA-N
MW347.35 g/mol
LogP1.60
Rot. Bonds6

About (2S,3S)-2-[[1-(4-fluorophenyl)-6-oxopyridazine-3-carbonyl]amino]-3-methylpentanoic acid

(2S,3S)-2-[[1-(4-fluorophenyl)-6-oxopyridazine-3-carbonyl]amino]-3-methylpentanoic acid (PubChem CID 119194132) has the molecular formula C17H18FN3O4 and a molecular weight of 347.35 g/mol. Its IUPAC name is (2S,3S)-2-[[1-(4-fluorophenyl)-6-oxopyridazine-3-carbonyl]amino]-3-methylpentanoic acid.

Molecular Properties

Compound Name(2S,3S)-2-[[1-(4-fluorophenyl)-6-oxopyridazine-3-carbonyl]amino]-3-methylpentanoic acid
PubChem CID119194132
Molecular FormulaC17H18FN3O4
Molecular Weight347.35 g/mol
Exact Mass347.13
IUPAC Name(2S,3S)-2-[[1-(4-fluorophenyl)-6-oxopyridazine-3-carbonyl]amino]-3-methylpentanoic acid
SMILESCC[C@H](C)C(NC(=O)c1ccc(=O)n(-c2ccc(F)cc2)n1)C(=O)O
InChIInChI=1S/C17H18FN3O4/c1-3-10(2)15(17(24)25)19-16(23)13-8-9-14(22)21(20-13)12-6-4-11(18)5-7-12/h4-10,15H,3H2,1-2H3,(H,19,23)(H,24,25)/t10-,15?/m0/s1
InChIKeyOGOLMUQSODNETE-MYHCZTBNSA-N
XLogP1.60
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.35
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S,3S)-2-[[1-(4-fluorophenyl)-6-oxopyridazine-3-carbonyl]amino]-3-methylpentanoic acid with MolForge

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Related Compounds

1-(4-fluorophenyl)-N-[2-(methylamino)propyl]-6-oxopyridazine-3-carboxamide;hydrochloride
CID 120832876
(2S,3S)-2-[[1-(4-methoxyphenyl)-5-methylpyrazole-3-carbonyl]amino]-3-methylpentanoic acid
CID 120517390
methyl 2-[[1-(4-fluorophenyl)pyrazole-3-carbonyl]amino]-3-methylpentanoate
CID 78868120
N-[2-(ethylamino)ethyl]-1-(4-fluorophenyl)-6-oxopyridazine-3-carboxamide;hydrochloride
CID 119505450
3-methyl-2-[(1-phenylpyrazole-3-carbonyl)amino]pentanoic acid
CID 119211592
N-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-1-(4-fluorophenyl)-6-oxopyridazine-3-carboxamide
CID 55950631
N-(2-amino-1-cyclopropylethyl)-1-(4-fluorophenyl)-6-oxopyridazine-3-carboxamide;hydrochloride
CID 119613631
N-[5-chloro-2-(propan-2-ylcarbamoyl)phenyl]-1-(4-fluorophenyl)-6-oxopyridazine-3-carboxamide
CID 55807504
N-(1-hydroxypropan-2-yl)-6-oxo-1-phenylpyridazine-3-carboxamide
CID 110887303
N-[(2S)-1-methoxypropan-2-yl]-6-oxo-1-phenylpyridazine-3-carboxamide
CID 31887874
N-[(3,5-difluorophenyl)methyl]-1-(4-fluorophenyl)-6-oxopyridazine-3-carboxamide
CID 55632249
N-(2-anilino-2-oxo-1-phenylethyl)-1-(4-fluorophenyl)-6-oxopyridazine-3-carboxamide
CID 55779108

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[[1-(4-fluorophenyl)-6-oxopyridazine-3-carbonyl]amino]-3-methylpentanoic acid?
The IUPAC name of (2S,3S)-2-[[1-(4-fluorophenyl)-6-oxopyridazine-3-carbonyl]amino]-3-methylpentanoic acid (CID 119194132) is (2S,3S)-2-[[1-(4-fluorophenyl)-6-oxopyridazine-3-carbonyl]amino]-3-methylpentanoic acid.
What is the SMILES notation for (2S,3S)-2-[[1-(4-fluorophenyl)-6-oxopyridazine-3-carbonyl]amino]-3-methylpentanoic acid?
The canonical SMILES for (2S,3S)-2-[[1-(4-fluorophenyl)-6-oxopyridazine-3-carbonyl]amino]-3-methylpentanoic acid is CC[C@H](C)C(NC(=O)c1ccc(=O)n(-c2ccc(F)cc2)n1)C(=O)O.
What is the InChIKey of (2S,3S)-2-[[1-(4-fluorophenyl)-6-oxopyridazine-3-carbonyl]amino]-3-methylpentanoic acid?
The InChIKey is OGOLMUQSODNETE-MYHCZTBNSA-N. The full InChI is InChI=1S/C17H18FN3O4/c1-3-10(2)15(17(24)25)19-16(23)13-8-9-14(22)21(20-13)12-6-4-11(18)5-7-12/h4-10,15H,3H2,1-2H3,(H,19,23)(H,24,25)/t10-,15?/m0/s1.
What are the key properties of (2S,3S)-2-[[1-(4-fluorophenyl)-6-oxopyridazine-3-carbonyl]amino]-3-methylpentanoic acid?
(2S,3S)-2-[[1-(4-fluorophenyl)-6-oxopyridazine-3-carbonyl]amino]-3-methylpentanoic acid has a molecular weight of 347.35 g/mol, XLogP of 1.60, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-[[1-(4-fluorophenyl)-6-oxopyridazine-3-carbonyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 119194132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).