N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-(3-pyrazol-1-ylphenyl)cyclopropyl]amino]butan-2-yl]acetamide

C24H26F2N4O2 — CID 52948286

IUPACN-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-(3-pyrazol-1-ylphenyl)cyclopropyl]amino]butan-2-yl]acetamide
SMILESCC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cccc(-n3cccn3)c2)CC1
InChIInChI=1S/C24H26F2N4O2/c1-16(31)29-22(12-17-10-19(25)14-20(26)11-17)23(32)15-27-24(6-7-24)18-4-2-5-21(13-18)30-9-3-8-28-30/h2-5,8-11,13-14,22-23,27,32H,6-7,12,15H2,1H3,(H,29,31)/t22-,23+/m0/s1
InChIKeyFJIMJPFTRLZRAJ-XZOQPEGZSA-N
MW440.49 g/mol
LogP2.84
Rot. Bonds9

About N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-(3-pyrazol-1-ylphenyl)cyclopropyl]amino]butan-2-yl]acetamide

N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-(3-pyrazol-1-ylphenyl)cyclopropyl]amino]butan-2-yl]acetamide (PubChem CID 52948286) has the molecular formula C24H26F2N4O2 and a molecular weight of 440.49 g/mol. Its IUPAC name is N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-(3-pyrazol-1-ylphenyl)cyclopropyl]amino]butan-2-yl]acetamide.

Molecular Properties

Compound NameN-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-(3-pyrazol-1-ylphenyl)cyclopropyl]amino]butan-2-yl]acetamide
PubChem CID52948286
Molecular FormulaC24H26F2N4O2
Molecular Weight440.49 g/mol
Exact Mass440.20
IUPAC NameN-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-(3-pyrazol-1-ylphenyl)cyclopropyl]amino]butan-2-yl]acetamide
SMILESCC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cccc(-n3cccn3)c2)CC1
InChIInChI=1S/C24H26F2N4O2/c1-16(31)29-22(12-17-10-19(25)14-20(26)11-17)23(32)15-27-24(6-7-24)18-4-2-5-21(13-18)30-9-3-8-28-30/h2-5,8-11,13-14,22-23,27,32H,6-7,12,15H2,1H3,(H,29,31)/t22-,23+/m0/s1
InChIKeyFJIMJPFTRLZRAJ-XZOQPEGZSA-N
XLogP2.84
TPSA79.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.49
LogP ≤ 52.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1s,2r)-1-(3,5-Difluorobenzyl)-2-Hydroxy-3-({1-[3-(1h-Pyrazol-1-Yl)phenyl]cyclohexyl}amino)propyl]acetamide
CID 45486979
(E)-3-(2-fluorophenyl)-N-[(1S)-1-(3-pyrazol-1-ylphenyl)ethyl]prop-2-enamide
CID 9862544
N-((2S,3R)-4-(3-(3-(1H-pyrazol-1-yl)phenyl)tetrahydro-2H-pyran-3-ylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl)acetamide
CID 45486991
N-((2S,3R)-4-(3-(3-(1H-pyrazol-1-yl)phenyl)tetrahydrofuran-3-ylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl)acetamide
CID 45486999
N-((2S,3R)-4-(1-(3-(2H-1,2,3-triazol-2-yl)phenyl)cyclohexylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl)acetamide
CID 49862162
N-((2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-(1-(1-neopentyl-1H-pyrazol-4-yl)cyclohexylamino)butan-2-yl)acetamide
CID 52944049
N-((2S,3R)-4-(1-(1-tert-butyl-1H-pyrazol-4-yl)cyclohexylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl)acetamide
CID 52945191
N-((2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-(1-(1-neopentyl-1H-pyrazol-4-yl)cyclopropylamino)butan-2-yl)acetamide
CID 52946886
N-((2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-(1-(1-neopentyl-1H-pyrazol-3-yl)cyclopropylamino)butan-2-yl)acetamide
CID 52946887
N-((2S,3R)-4-(4-(3-(1H-pyrazol-1-yl)phenyl)tetrahydro-2H-pyran-4-ylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl)acetamide
CID 52948341
[(2R,3S)-3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[1-(3-pyrazol-1-ylphenyl)cyclohexyl]azanium
CID 72200226
N-[(1S,2S)-2-hydroxycyclohexyl]-1,6-dimethyl-2-oxo-5-[(4-pyrazol-1-ylphenyl)methyl]pyridine-3-carboxamide
CID 145970395

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-(3-pyrazol-1-ylphenyl)cyclopropyl]amino]butan-2-yl]acetamide?
The IUPAC name of N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-(3-pyrazol-1-ylphenyl)cyclopropyl]amino]butan-2-yl]acetamide (CID 52948286) is N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-(3-pyrazol-1-ylphenyl)cyclopropyl]amino]butan-2-yl]acetamide.
What is the SMILES notation for N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-(3-pyrazol-1-ylphenyl)cyclopropyl]amino]butan-2-yl]acetamide?
The canonical SMILES for N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-(3-pyrazol-1-ylphenyl)cyclopropyl]amino]butan-2-yl]acetamide is CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cccc(-n3cccn3)c2)CC1.
What is the InChIKey of N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-(3-pyrazol-1-ylphenyl)cyclopropyl]amino]butan-2-yl]acetamide?
The InChIKey is FJIMJPFTRLZRAJ-XZOQPEGZSA-N. The full InChI is InChI=1S/C24H26F2N4O2/c1-16(31)29-22(12-17-10-19(25)14-20(26)11-17)23(32)15-27-24(6-7-24)18-4-2-5-21(13-18)30-9-3-8-28-30/h2-5,8-11,13-14,22-23,27,32H,6-7,12,15H2,1H3,(H,29,31)/t22-,23+/m0/s1.
What are the key properties of N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-(3-pyrazol-1-ylphenyl)cyclopropyl]amino]butan-2-yl]acetamide?
N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-(3-pyrazol-1-ylphenyl)cyclopropyl]amino]butan-2-yl]acetamide has a molecular weight of 440.49 g/mol, XLogP of 2.84, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-(3-pyrazol-1-ylphenyl)cyclopropyl]amino]butan-2-yl]acetamide is sourced from PubChem (CID 52948286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).