[1-(3,5-difluorophenyl)-2-oxo-2-[[1-oxo-1-[(5-phenyl-1H-pyrazol-3-yl)amino]propan-2-yl]amino]ethyl] acetate

C22H20F2N4O4 — CID 91385875

IUPAC[1-(3,5-difluorophenyl)-2-oxo-2-[[1-oxo-1-[(5-phenyl-1H-pyrazol-3-yl)amino]propan-2-yl]amino]ethyl] acetate
SMILESCC(=O)OC(C(=O)NC(C)C(=O)Nc1cc(-c2ccccc2)[nH]n1)c1cc(F)cc(F)c1
InChIInChI=1S/C22H20F2N4O4/c1-12(21(30)26-19-11-18(27-28-19)14-6-4-3-5-7-14)25-22(31)20(32-13(2)29)15-8-16(23)10-17(24)9-15/h3-12,20H,1-2H3,(H,25,31)(H2,26,27,28,30)
InChIKeyDBQKNACBXLNRAY-UHFFFAOYSA-N
MW442.42 g/mol
LogP3.10
Rot. Bonds7

About [1-(3,5-difluorophenyl)-2-oxo-2-[[1-oxo-1-[(5-phenyl-1H-pyrazol-3-yl)amino]propan-2-yl]amino]ethyl] acetate

[1-(3,5-difluorophenyl)-2-oxo-2-[[1-oxo-1-[(5-phenyl-1H-pyrazol-3-yl)amino]propan-2-yl]amino]ethyl] acetate (PubChem CID 91385875) has the molecular formula C22H20F2N4O4 and a molecular weight of 442.42 g/mol. Its IUPAC name is [1-(3,5-difluorophenyl)-2-oxo-2-[[1-oxo-1-[(5-phenyl-1H-pyrazol-3-yl)amino]propan-2-yl]amino]ethyl] acetate.

Molecular Properties

Compound Name[1-(3,5-difluorophenyl)-2-oxo-2-[[1-oxo-1-[(5-phenyl-1H-pyrazol-3-yl)amino]propan-2-yl]amino]ethyl] acetate
PubChem CID91385875
Molecular FormulaC22H20F2N4O4
Molecular Weight442.42 g/mol
Exact Mass442.15
IUPAC Name[1-(3,5-difluorophenyl)-2-oxo-2-[[1-oxo-1-[(5-phenyl-1H-pyrazol-3-yl)amino]propan-2-yl]amino]ethyl] acetate
SMILESCC(=O)OC(C(=O)NC(C)C(=O)Nc1cc(-c2ccccc2)[nH]n1)c1cc(F)cc(F)c1
InChIInChI=1S/C22H20F2N4O4/c1-12(21(30)26-19-11-18(27-28-19)14-6-4-3-5-7-14)25-22(31)20(32-13(2)29)15-8-16(23)10-17(24)9-15/h3-12,20H,1-2H3,(H,25,31)(H2,26,27,28,30)
InChIKeyDBQKNACBXLNRAY-UHFFFAOYSA-N
XLogP3.10
TPSA113.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.42
LogP ≤ 53.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-methoxy-2-phenylacetamide
CID 5330940
(S)-2-(Dimethylamino)-1-phenylethyl 3-(4-fluorobenzamido)-6,6-dimethyl-4,6-dihydropyrrolo[3,4-c]pyrazole-5(1H)-carboxylate
CID 16202256
[(1S)-2-(dimethylamino)-1-phenylethyl] 3-[(2,4-difluorobenzoyl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate
CID 57523705
[(1S)-2-(dimethylamino)-1-phenylethyl] 6,6-dimethyl-3-(oxane-2-carbonylamino)-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate
CID 57523707
(2R)-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-methoxy-2-phenylacetamide
CID 5330941
N-[5-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]propanamide
CID 127035376
N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-methoxy-2-phenylacetamide
CID 11737334
US9938265, Example 27
CID 139461305
N-[5-[(2S)-2-methoxy-2-phenylacetyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzamide
CID 49798188
2-(Benzyloxy)-N-[4-(4-fluorophenyl)-3-methyl-1H-pyrazol-5-YL]acetamide
CID 53198513
2-[(3-methyl-1H-pyrazol-5-yl)amino]-2-oxoethyl 3-fluorobenzoate
CID 46860460
methyl 3-[2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoylamino]-1H-pyrazole-5-carboxylate
CID 9998960

Frequently Asked Questions

What is the IUPAC name of [1-(3,5-difluorophenyl)-2-oxo-2-[[1-oxo-1-[(5-phenyl-1H-pyrazol-3-yl)amino]propan-2-yl]amino]ethyl] acetate?
The IUPAC name of [1-(3,5-difluorophenyl)-2-oxo-2-[[1-oxo-1-[(5-phenyl-1H-pyrazol-3-yl)amino]propan-2-yl]amino]ethyl] acetate (CID 91385875) is [1-(3,5-difluorophenyl)-2-oxo-2-[[1-oxo-1-[(5-phenyl-1H-pyrazol-3-yl)amino]propan-2-yl]amino]ethyl] acetate.
What is the SMILES notation for [1-(3,5-difluorophenyl)-2-oxo-2-[[1-oxo-1-[(5-phenyl-1H-pyrazol-3-yl)amino]propan-2-yl]amino]ethyl] acetate?
The canonical SMILES for [1-(3,5-difluorophenyl)-2-oxo-2-[[1-oxo-1-[(5-phenyl-1H-pyrazol-3-yl)amino]propan-2-yl]amino]ethyl] acetate is CC(=O)OC(C(=O)NC(C)C(=O)Nc1cc(-c2ccccc2)[nH]n1)c1cc(F)cc(F)c1.
What is the InChIKey of [1-(3,5-difluorophenyl)-2-oxo-2-[[1-oxo-1-[(5-phenyl-1H-pyrazol-3-yl)amino]propan-2-yl]amino]ethyl] acetate?
The InChIKey is DBQKNACBXLNRAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F2N4O4/c1-12(21(30)26-19-11-18(27-28-19)14-6-4-3-5-7-14)25-22(31)20(32-13(2)29)15-8-16(23)10-17(24)9-15/h3-12,20H,1-2H3,(H,25,31)(H2,26,27,28,30).
What are the key properties of [1-(3,5-difluorophenyl)-2-oxo-2-[[1-oxo-1-[(5-phenyl-1H-pyrazol-3-yl)amino]propan-2-yl]amino]ethyl] acetate?
[1-(3,5-difluorophenyl)-2-oxo-2-[[1-oxo-1-[(5-phenyl-1H-pyrazol-3-yl)amino]propan-2-yl]amino]ethyl] acetate has a molecular weight of 442.42 g/mol, XLogP of 3.10, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3,5-difluorophenyl)-2-oxo-2-[[1-oxo-1-[(5-phenyl-1H-pyrazol-3-yl)amino]propan-2-yl]amino]ethyl] acetate is sourced from PubChem (CID 91385875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).