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

C24H26F2N4O3 — CID 157197549

IUPACethyl 2-[[(2S)-1-(3,4-difluorophenyl)-4-(1-ethyl-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)nn1CC
InChIInChI=1S/C24H26F2N4O3/c1-3-30-18(13-21(29-30)17-7-9-27-10-8-17)14-23(31)22(28-15-24(32)33-4-2)12-16-5-6-19(25)20(26)11-16/h5-11,13,22,28H,3-4,12,14-15H2,1-2H3/t22-/m0/s1
InChIKeyFYPPNXMOPXXDBI-QFIPXVFZSA-N
MW456.49 g/mol
LogP3.12
Rot. Bonds11

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

ethyl 2-[[(2S)-1-(3,4-difluorophenyl)-4-(1-ethyl-3-pyridin-4-ylpyrazol-5-yl)-3-oxobutan-2-yl]amino]acetate (PubChem CID 157197549) has the molecular formula C24H26F2N4O3 and a molecular weight of 456.49 g/mol. Its IUPAC name is ethyl 2-[[(2S)-1-(3,4-difluorophenyl)-4-(1-ethyl-3-pyridin-4-ylpyrazol-5-yl)-3-oxobutan-2-yl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[(2S)-1-(3,4-difluorophenyl)-4-(1-ethyl-3-pyridin-4-ylpyrazol-5-yl)-3-oxobutan-2-yl]amino]acetate
PubChem CID157197549
Molecular FormulaC24H26F2N4O3
Molecular Weight456.49 g/mol
Exact Mass456.20
IUPAC Nameethyl 2-[[(2S)-1-(3,4-difluorophenyl)-4-(1-ethyl-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)nn1CC
InChIInChI=1S/C24H26F2N4O3/c1-3-30-18(13-21(29-30)17-7-9-27-10-8-17)14-23(31)22(28-15-24(32)33-4-2)12-16-5-6-19(25)20(26)11-16/h5-11,13,22,28H,3-4,12,14-15H2,1-2H3/t22-/m0/s1
InChIKeyFYPPNXMOPXXDBI-QFIPXVFZSA-N
XLogP3.12
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.49
LogP ≤ 53.12
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-ethyl-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-ethyl-3-pyridin-4-ylpyrazol-5-yl)-3-oxobutan-2-yl]amino]acetate (CID 157197549) is ethyl 2-[[(2S)-1-(3,4-difluorophenyl)-4-(1-ethyl-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-ethyl-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-ethyl-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)nn1CC.
What is the InChIKey of ethyl 2-[[(2S)-1-(3,4-difluorophenyl)-4-(1-ethyl-3-pyridin-4-ylpyrazol-5-yl)-3-oxobutan-2-yl]amino]acetate?
The InChIKey is FYPPNXMOPXXDBI-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H26F2N4O3/c1-3-30-18(13-21(29-30)17-7-9-27-10-8-17)14-23(31)22(28-15-24(32)33-4-2)12-16-5-6-19(25)20(26)11-16/h5-11,13,22,28H,3-4,12,14-15H2,1-2H3/t22-/m0/s1.
What are the key properties of ethyl 2-[[(2S)-1-(3,4-difluorophenyl)-4-(1-ethyl-3-pyridin-4-ylpyrazol-5-yl)-3-oxobutan-2-yl]amino]acetate?
ethyl 2-[[(2S)-1-(3,4-difluorophenyl)-4-(1-ethyl-3-pyridin-4-ylpyrazol-5-yl)-3-oxobutan-2-yl]amino]acetate has a molecular weight of 456.49 g/mol, XLogP of 3.12, 11 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-ethyl-3-pyridin-4-ylpyrazol-5-yl)-3-oxobutan-2-yl]amino]acetate is sourced from PubChem (CID 157197549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).