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

C23H32F2N4O2 — CID 52946886

IUPACN-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[1-[1-(2,2-dimethylpropyl)pyrazol-4-yl]cyclopropyl]amino]-3-hydroxybutan-2-yl]acetamide
SMILESCC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cnn(CC(C)(C)C)c2)CC1
InChIInChI=1S/C23H32F2N4O2/c1-15(30)28-20(9-16-7-18(24)10-19(25)8-16)21(31)12-26-23(5-6-23)17-11-27-29(13-17)14-22(2,3)4/h7-8,10-11,13,20-21,26,31H,5-6,9,12,14H2,1-4H3,(H,28,30)/t20-,21+/m0/s1
InChIKeyVGPRQBUXKLBDJH-LEWJYISDSA-N
MW434.53 g/mol
LogP2.89
Rot. Bonds9

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

N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[1-[1-(2,2-dimethylpropyl)pyrazol-4-yl]cyclopropyl]amino]-3-hydroxybutan-2-yl]acetamide (PubChem CID 52946886) has the molecular formula C23H32F2N4O2 and a molecular weight of 434.53 g/mol. Its IUPAC name is N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[1-[1-(2,2-dimethylpropyl)pyrazol-4-yl]cyclopropyl]amino]-3-hydroxybutan-2-yl]acetamide.

Molecular Properties

Compound NameN-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[1-[1-(2,2-dimethylpropyl)pyrazol-4-yl]cyclopropyl]amino]-3-hydroxybutan-2-yl]acetamide
PubChem CID52946886
Molecular FormulaC23H32F2N4O2
Molecular Weight434.53 g/mol
Exact Mass434.25
IUPAC NameN-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[1-[1-(2,2-dimethylpropyl)pyrazol-4-yl]cyclopropyl]amino]-3-hydroxybutan-2-yl]acetamide
SMILESCC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cnn(CC(C)(C)C)c2)CC1
InChIInChI=1S/C23H32F2N4O2/c1-15(30)28-20(9-16-7-18(24)10-19(25)8-16)21(31)12-26-23(5-6-23)17-11-27-29(13-17)14-22(2,3)4/h7-8,10-11,13,20-21,26,31H,5-6,9,12,14H2,1-4H3,(H,28,30)/t20-,21+/m0/s1
InChIKeyVGPRQBUXKLBDJH-LEWJYISDSA-N
XLogP2.89
TPSA79.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.53
LogP ≤ 52.89
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
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-3-yl)cyclopropylamino)butan-2-yl)acetamide
CID 52946887
N-((2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-(1-(1-neopentyl-1H-1,2,3-triazol-4-yl)cyclopropylamino)butan-2-yl)acetamide
CID 52947059
N-((2S,3R)-4-(1-(3-(1H-pyrazol-1-yl)phenyl)cyclopropylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl)acetamide
CID 52948286
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-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(1S)-1-(3-pyrazol-1-ylphenyl)cyclohex-2-en-1-yl]amino]butan-2-yl]acetamide
CID 70789283
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CID 91769025
N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-2-(3-fluorophenyl)-4-hydroxypyrrolidine-1-carboxamide
CID 121536740
N-[4-[[5-(3-tert-butylphenyl)-2-methyl-6,7-dihydro-4H-indazol-5-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-2-fluoroacetamide
CID 11497577

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[1-[1-(2,2-dimethylpropyl)pyrazol-4-yl]cyclopropyl]amino]-3-hydroxybutan-2-yl]acetamide?
The IUPAC name of N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[1-[1-(2,2-dimethylpropyl)pyrazol-4-yl]cyclopropyl]amino]-3-hydroxybutan-2-yl]acetamide (CID 52946886) is N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[1-[1-(2,2-dimethylpropyl)pyrazol-4-yl]cyclopropyl]amino]-3-hydroxybutan-2-yl]acetamide.
What is the SMILES notation for N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[1-[1-(2,2-dimethylpropyl)pyrazol-4-yl]cyclopropyl]amino]-3-hydroxybutan-2-yl]acetamide?
The canonical SMILES for N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[1-[1-(2,2-dimethylpropyl)pyrazol-4-yl]cyclopropyl]amino]-3-hydroxybutan-2-yl]acetamide is CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cnn(CC(C)(C)C)c2)CC1.
What is the InChIKey of N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[1-[1-(2,2-dimethylpropyl)pyrazol-4-yl]cyclopropyl]amino]-3-hydroxybutan-2-yl]acetamide?
The InChIKey is VGPRQBUXKLBDJH-LEWJYISDSA-N. The full InChI is InChI=1S/C23H32F2N4O2/c1-15(30)28-20(9-16-7-18(24)10-19(25)8-16)21(31)12-26-23(5-6-23)17-11-27-29(13-17)14-22(2,3)4/h7-8,10-11,13,20-21,26,31H,5-6,9,12,14H2,1-4H3,(H,28,30)/t20-,21+/m0/s1.
What are the key properties of N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[1-[1-(2,2-dimethylpropyl)pyrazol-4-yl]cyclopropyl]amino]-3-hydroxybutan-2-yl]acetamide?
N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[1-[1-(2,2-dimethylpropyl)pyrazol-4-yl]cyclopropyl]amino]-3-hydroxybutan-2-yl]acetamide has a molecular weight of 434.53 g/mol, XLogP of 2.89, 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)-4-[[1-[1-(2,2-dimethylpropyl)pyrazol-4-yl]cyclopropyl]amino]-3-hydroxybutan-2-yl]acetamide is sourced from PubChem (CID 52946886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).