tert-butyl 2-[4-(2-cyano-5-fluorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-methylpyrazol-3-yl)propanoate

C24H25FN4O4 — CID 121245916

IUPACtert-butyl 2-[4-(2-cyano-5-fluorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-methylpyrazol-3-yl)propanoate
SMILESCOc1cn(C(Cc2ccn(C)n2)C(=O)OC(C)(C)C)c(=O)cc1-c1cc(F)ccc1C#N
InChIInChI=1S/C24H25FN4O4/c1-24(2,3)33-23(31)20(11-17-8-9-28(4)27-17)29-14-21(32-5)19(12-22(29)30)18-10-16(25)7-6-15(18)13-26/h6-10,12,14,20H,11H2,1-5H3
InChIKeyINLQBMJNAMOBFW-UHFFFAOYSA-N
MW452.49 g/mol
LogP3.39
Rot. Bonds6

About tert-butyl 2-[4-(2-cyano-5-fluorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-methylpyrazol-3-yl)propanoate

tert-butyl 2-[4-(2-cyano-5-fluorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-methylpyrazol-3-yl)propanoate (PubChem CID 121245916) has the molecular formula C24H25FN4O4 and a molecular weight of 452.49 g/mol. Its IUPAC name is tert-butyl 2-[4-(2-cyano-5-fluorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-methylpyrazol-3-yl)propanoate.

Molecular Properties

Compound Nametert-butyl 2-[4-(2-cyano-5-fluorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-methylpyrazol-3-yl)propanoate
PubChem CID121245916
Molecular FormulaC24H25FN4O4
Molecular Weight452.49 g/mol
Exact Mass452.19
IUPAC Nametert-butyl 2-[4-(2-cyano-5-fluorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-methylpyrazol-3-yl)propanoate
SMILESCOc1cn(C(Cc2ccn(C)n2)C(=O)OC(C)(C)C)c(=O)cc1-c1cc(F)ccc1C#N
InChIInChI=1S/C24H25FN4O4/c1-24(2,3)33-23(31)20(11-17-8-9-28(4)27-17)29-14-21(32-5)19(12-22(29)30)18-10-16(25)7-6-15(18)13-26/h6-10,12,14,20H,11H2,1-5H3
InChIKeyINLQBMJNAMOBFW-UHFFFAOYSA-N
XLogP3.39
TPSA99.14 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.49
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

2-[4-(2-Cyano-5-fluorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-methylpyrazol-3-yl)propanoic acid
CID 121245979
Tert-butyl 2-[4-(5-fluoro-2-propan-2-ylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-methylpyrazol-3-yl)propanoate
CID 137447743
2-[4-(5-Fluoro-2-propan-2-ylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-methylpyrazol-3-yl)propanoic acid
CID 137447770
2-[1-[4-(3-Fluoro-4-propanoylphenyl)-1-(1-methylpyrazol-3-yl)-3-oxobutan-2-yl]-5-methoxy-2-oxo-4-pyridinyl]-4-methylbenzonitrile
CID 147173187
4-[3-[4-(2-Cyano-5-methylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(1-methylpyrazol-3-yl)-2-oxobutyl]-2-fluorobenzamide
CID 148772614
ethyl 2-[4-[cyano-(5-methylpyrazol-1-yl)methyl]-1-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]piperidin-4-yl]acetate
CID 151376407
4-Fluoro-2-[5-methoxy-1-[1-(1-methylpyrazol-3-yl)-3-oxo-4-(6-propanoyl-3-pyridinyl)butan-2-yl]-2-oxo-4-pyridinyl]benzonitrile
CID 160767125
2-[4-(5-Chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-methylpyrazol-3-yl)propanoic acid
CID 118978132
Tert-butyl 2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-methylpyrazol-3-yl)propanoate
CID 118978144
2-[4-(5-Chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4,4-dimethyl-3-(1-methylpyrazol-3-yl)pentanoic acid
CID 118978145
2-[4-(5-Chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3,3-dimethyl-2-[(1-methylpyrazol-3-yl)methyl]butanoic acid
CID 118978146
Tert-butyl 2-[4-(2-cyano-5-methylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-methylpyrazol-3-yl)propanoate
CID 118978473

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-(2-cyano-5-fluorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-methylpyrazol-3-yl)propanoate?
The IUPAC name of tert-butyl 2-[4-(2-cyano-5-fluorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-methylpyrazol-3-yl)propanoate (CID 121245916) is tert-butyl 2-[4-(2-cyano-5-fluorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-methylpyrazol-3-yl)propanoate.
What is the SMILES notation for tert-butyl 2-[4-(2-cyano-5-fluorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-methylpyrazol-3-yl)propanoate?
The canonical SMILES for tert-butyl 2-[4-(2-cyano-5-fluorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-methylpyrazol-3-yl)propanoate is COc1cn(C(Cc2ccn(C)n2)C(=O)OC(C)(C)C)c(=O)cc1-c1cc(F)ccc1C#N.
What is the InChIKey of tert-butyl 2-[4-(2-cyano-5-fluorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-methylpyrazol-3-yl)propanoate?
The InChIKey is INLQBMJNAMOBFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN4O4/c1-24(2,3)33-23(31)20(11-17-8-9-28(4)27-17)29-14-21(32-5)19(12-22(29)30)18-10-16(25)7-6-15(18)13-26/h6-10,12,14,20H,11H2,1-5H3.
What are the key properties of tert-butyl 2-[4-(2-cyano-5-fluorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-methylpyrazol-3-yl)propanoate?
tert-butyl 2-[4-(2-cyano-5-fluorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-methylpyrazol-3-yl)propanoate has a molecular weight of 452.49 g/mol, XLogP of 3.39, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-(2-cyano-5-fluorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-methylpyrazol-3-yl)propanoate is sourced from PubChem (CID 121245916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).