methyl (4R)-4-(2,4-difluorophenyl)-1-(1-methyl-6-oxopyridazin-3-yl)pyrrolidine-3-carboxylate

C17H17F2N3O3 — CID 143937836

IUPACmethyl (4R)-4-(2,4-difluorophenyl)-1-(1-methyl-6-oxopyridazin-3-yl)pyrrolidine-3-carboxylate
SMILESCOC(=O)C1CN(c2ccc(=O)n(C)n2)C[C@H]1c1ccc(F)cc1F
InChIInChI=1S/C17H17F2N3O3/c1-21-16(23)6-5-15(20-21)22-8-12(13(9-22)17(24)25-2)11-4-3-10(18)7-14(11)19/h3-7,12-13H,8-9H2,1-2H3/t12-,13?/m0/s1
InChIKeyIPTPJNWRGQNHNA-UEWDXFNNSA-N
MW349.34 g/mol
LogP1.45
Rot. Bonds3

About methyl (4R)-4-(2,4-difluorophenyl)-1-(1-methyl-6-oxopyridazin-3-yl)pyrrolidine-3-carboxylate

methyl (4R)-4-(2,4-difluorophenyl)-1-(1-methyl-6-oxopyridazin-3-yl)pyrrolidine-3-carboxylate (PubChem CID 143937836) has the molecular formula C17H17F2N3O3 and a molecular weight of 349.34 g/mol. Its IUPAC name is methyl (4R)-4-(2,4-difluorophenyl)-1-(1-methyl-6-oxopyridazin-3-yl)pyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (4R)-4-(2,4-difluorophenyl)-1-(1-methyl-6-oxopyridazin-3-yl)pyrrolidine-3-carboxylate
PubChem CID143937836
Molecular FormulaC17H17F2N3O3
Molecular Weight349.34 g/mol
Exact Mass349.12
IUPAC Namemethyl (4R)-4-(2,4-difluorophenyl)-1-(1-methyl-6-oxopyridazin-3-yl)pyrrolidine-3-carboxylate
SMILESCOC(=O)C1CN(c2ccc(=O)n(C)n2)C[C@H]1c1ccc(F)cc1F
InChIInChI=1S/C17H17F2N3O3/c1-21-16(23)6-5-15(20-21)22-8-12(13(9-22)17(24)25-2)11-4-3-10(18)7-14(11)19/h3-7,12-13H,8-9H2,1-2H3/t12-,13?/m0/s1
InChIKeyIPTPJNWRGQNHNA-UEWDXFNNSA-N
XLogP1.45
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.34
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl (3S,4R)-4-(2-fluoro-4-methoxyphenyl)-1-(6-oxo-1H-pyridazin-3-yl)pyrrolidine-3-carboxylate
CID 58295165
6-[(3S,4R)-3-[2-(4-chlorophenyl)-1,4-diazocane-1-carbonyl]-4-(2,4-difluorophenyl)pyrrolidin-1-yl]-2-methylpyridazin-3-one
CID 67221078
methyl (3S,4R)-1-benzyl-4-(2,4-difluorophenyl)pyrrolidine-3-carboxylate
CID 59131001
methyl (3S,4R)-4-(2,4-difluorophenyl)pyrrolidine-3-carboxylate;hydrochloride
CID 86685838
methyl (3S,4R)-4-(2,4-difluorophenyl)-1-(2-nitrophenyl)sulfonylpyrrolidine-3-carboxylate
CID 138628337
6-[(3S,4R)-3-[(5S)-5-(4-chlorophenyl)-4-(3,3,3-trifluoropropanoyl)-1,4-diazocane-1-carbonyl]-4-(2-fluoro-4-methoxyphenyl)pyrrolidin-1-yl]-2-methylpyridazin-3-one
CID 44816066
methyl (4R)-4-(2,4-difluorophenyl)-1-[2-methyl-1-[methyl(methylsulfinyl)amino]propan-2-yl]pyrrolidine-3-carboxylate
CID 129182797
4-bromo-2-methylpyridine;(3S,4R)-4-(2,4-difluorophenyl)-1-(2-methyl-4-pyridinyl)pyrrolidine-3-carboxylic acid;methyl (3S,4R)-4-(2,4-difluorophenyl)-1-(2-methyl-4-pyridinyl)pyrrolidine-3-carboxylate;methyl (3S,4R)-4-(2,4-difluorophenyl)pyrrolidine-3-carboxylate;hydrochloride
CID 159243556
methyl 4-(3-fluorophenyl)-1-methylpyrrolidine-3-carboxylate
CID 102568183
[(3S,4R)-4-(2,4-difluorophenyl)-1-pyridazin-3-ylpyrrolidin-3-yl]-[(3S,5R)-4-(4-fluorophenyl)-3,5-dimethylpiperazin-1-yl]methanone
CID 171770704
6-[(3S,4S)-3-(5-chloro-2-pyridinyl)-4-[(3S,5R)-4-hydroxy-4-(2-methoxyphenyl)-3,5-dimethylpiperidine-1-carbonyl]pyrrolidin-1-yl]-2-methylpyridazin-3-one
CID 71251619
methyl (8S)-8-(4-chlorophenyl)-4-[(4S)-4-(5-chloro-2-pyridinyl)-1-(1-methyl-6-oxopyridazin-3-yl)pyrrolidine-3-carbonyl]-1,4-diazocane-1-carboxylate
CID 143937758

Frequently Asked Questions

What is the IUPAC name of methyl (4R)-4-(2,4-difluorophenyl)-1-(1-methyl-6-oxopyridazin-3-yl)pyrrolidine-3-carboxylate?
The IUPAC name of methyl (4R)-4-(2,4-difluorophenyl)-1-(1-methyl-6-oxopyridazin-3-yl)pyrrolidine-3-carboxylate (CID 143937836) is methyl (4R)-4-(2,4-difluorophenyl)-1-(1-methyl-6-oxopyridazin-3-yl)pyrrolidine-3-carboxylate.
What is the SMILES notation for methyl (4R)-4-(2,4-difluorophenyl)-1-(1-methyl-6-oxopyridazin-3-yl)pyrrolidine-3-carboxylate?
The canonical SMILES for methyl (4R)-4-(2,4-difluorophenyl)-1-(1-methyl-6-oxopyridazin-3-yl)pyrrolidine-3-carboxylate is COC(=O)C1CN(c2ccc(=O)n(C)n2)C[C@H]1c1ccc(F)cc1F.
What is the InChIKey of methyl (4R)-4-(2,4-difluorophenyl)-1-(1-methyl-6-oxopyridazin-3-yl)pyrrolidine-3-carboxylate?
The InChIKey is IPTPJNWRGQNHNA-UEWDXFNNSA-N. The full InChI is InChI=1S/C17H17F2N3O3/c1-21-16(23)6-5-15(20-21)22-8-12(13(9-22)17(24)25-2)11-4-3-10(18)7-14(11)19/h3-7,12-13H,8-9H2,1-2H3/t12-,13?/m0/s1.
What are the key properties of methyl (4R)-4-(2,4-difluorophenyl)-1-(1-methyl-6-oxopyridazin-3-yl)pyrrolidine-3-carboxylate?
methyl (4R)-4-(2,4-difluorophenyl)-1-(1-methyl-6-oxopyridazin-3-yl)pyrrolidine-3-carboxylate has a molecular weight of 349.34 g/mol, XLogP of 1.45, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R)-4-(2,4-difluorophenyl)-1-(1-methyl-6-oxopyridazin-3-yl)pyrrolidine-3-carboxylate is sourced from PubChem (CID 143937836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).