ethyl 2-[[(2S)-1-(3,4-difluorophenyl)-4-(1-methyl-3-pyridin-4-ylpyrazol-5-yl)-3-oxobutan-2-yl]amino]acetate

C23H24F2N4O3 — CID 158294826

IUPACethyl 2-[[(2S)-1-(3,4-difluorophenyl)-4-(1-methyl-3-pyridin-4-ylpyrazol-5-yl)-3-oxobutan-2-yl]amino]acetate
SMILESCCOC(=O)CN[C@@H](Cc1ccc(F)c(F)c1)C(=O)Cc1cc(-c2ccncc2)nn1C
InChIInChI=1S/C23H24F2N4O3/c1-3-32-23(31)14-27-21(11-15-4-5-18(24)19(25)10-15)22(30)13-17-12-20(28-29(17)2)16-6-8-26-9-7-16/h4-10,12,21,27H,3,11,13-14H2,1-2H3/t21-/m0/s1
InChIKeyLZCYSJQOMSXABA-NRFANRHFSA-N
MW442.47 g/mol
LogP2.64
Rot. Bonds10

About ethyl 2-[[(2S)-1-(3,4-difluorophenyl)-4-(1-methyl-3-pyridin-4-ylpyrazol-5-yl)-3-oxobutan-2-yl]amino]acetate

ethyl 2-[[(2S)-1-(3,4-difluorophenyl)-4-(1-methyl-3-pyridin-4-ylpyrazol-5-yl)-3-oxobutan-2-yl]amino]acetate (PubChem CID 158294826) has the molecular formula C23H24F2N4O3 and a molecular weight of 442.47 g/mol. Its IUPAC name is ethyl 2-[[(2S)-1-(3,4-difluorophenyl)-4-(1-methyl-3-pyridin-4-ylpyrazol-5-yl)-3-oxobutan-2-yl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[(2S)-1-(3,4-difluorophenyl)-4-(1-methyl-3-pyridin-4-ylpyrazol-5-yl)-3-oxobutan-2-yl]amino]acetate
PubChem CID158294826
Molecular FormulaC23H24F2N4O3
Molecular Weight442.47 g/mol
Exact Mass442.18
IUPAC Nameethyl 2-[[(2S)-1-(3,4-difluorophenyl)-4-(1-methyl-3-pyridin-4-ylpyrazol-5-yl)-3-oxobutan-2-yl]amino]acetate
SMILESCCOC(=O)CN[C@@H](Cc1ccc(F)c(F)c1)C(=O)Cc1cc(-c2ccncc2)nn1C
InChIInChI=1S/C23H24F2N4O3/c1-3-32-23(31)14-27-21(11-15-4-5-18(24)19(25)10-15)22(30)13-17-12-20(28-29(17)2)16-6-8-26-9-7-16/h4-10,12,21,27H,3,11,13-14H2,1-2H3/t21-/m0/s1
InChIKeyLZCYSJQOMSXABA-NRFANRHFSA-N
XLogP2.64
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.47
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(2S)-1-(3,4-difluorophenyl)-4-(1-methyl-3-pyridin-4-ylpyrazol-5-yl)-3-oxobutan-2-yl]amino]acetate?
The IUPAC name of ethyl 2-[[(2S)-1-(3,4-difluorophenyl)-4-(1-methyl-3-pyridin-4-ylpyrazol-5-yl)-3-oxobutan-2-yl]amino]acetate (CID 158294826) is ethyl 2-[[(2S)-1-(3,4-difluorophenyl)-4-(1-methyl-3-pyridin-4-ylpyrazol-5-yl)-3-oxobutan-2-yl]amino]acetate.
What is the SMILES notation for ethyl 2-[[(2S)-1-(3,4-difluorophenyl)-4-(1-methyl-3-pyridin-4-ylpyrazol-5-yl)-3-oxobutan-2-yl]amino]acetate?
The canonical SMILES for ethyl 2-[[(2S)-1-(3,4-difluorophenyl)-4-(1-methyl-3-pyridin-4-ylpyrazol-5-yl)-3-oxobutan-2-yl]amino]acetate is CCOC(=O)CN[C@@H](Cc1ccc(F)c(F)c1)C(=O)Cc1cc(-c2ccncc2)nn1C.
What is the InChIKey of ethyl 2-[[(2S)-1-(3,4-difluorophenyl)-4-(1-methyl-3-pyridin-4-ylpyrazol-5-yl)-3-oxobutan-2-yl]amino]acetate?
The InChIKey is LZCYSJQOMSXABA-NRFANRHFSA-N. The full InChI is InChI=1S/C23H24F2N4O3/c1-3-32-23(31)14-27-21(11-15-4-5-18(24)19(25)10-15)22(30)13-17-12-20(28-29(17)2)16-6-8-26-9-7-16/h4-10,12,21,27H,3,11,13-14H2,1-2H3/t21-/m0/s1.
What are the key properties of ethyl 2-[[(2S)-1-(3,4-difluorophenyl)-4-(1-methyl-3-pyridin-4-ylpyrazol-5-yl)-3-oxobutan-2-yl]amino]acetate?
ethyl 2-[[(2S)-1-(3,4-difluorophenyl)-4-(1-methyl-3-pyridin-4-ylpyrazol-5-yl)-3-oxobutan-2-yl]amino]acetate has a molecular weight of 442.47 g/mol, XLogP of 2.64, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(2S)-1-(3,4-difluorophenyl)-4-(1-methyl-3-pyridin-4-ylpyrazol-5-yl)-3-oxobutan-2-yl]amino]acetate is sourced from PubChem (CID 158294826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).