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

C25H28F2N4O3 — CID 45486999

IUPACN-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[3-(3-pyrazol-1-ylphenyl)oxolan-3-yl]amino]butan-2-yl]acetamide
SMILESCC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cccc(-n3cccn3)c2)CCOC1
InChIInChI=1S/C25H28F2N4O3/c1-17(32)30-23(12-18-10-20(26)14-21(27)11-18)24(33)15-28-25(6-9-34-16-25)19-4-2-5-22(13-19)31-8-3-7-29-31/h2-5,7-8,10-11,13-14,23-24,28,33H,6,9,12,15-16H2,1H3,(H,30,32)/t23-,24+,25?/m0/s1
InChIKeyUETRWAZKCGRCEM-ZXABPTRBSA-N
MW470.52 g/mol
LogP2.46
Rot. Bonds9

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

N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[3-(3-pyrazol-1-ylphenyl)oxolan-3-yl]amino]butan-2-yl]acetamide (PubChem CID 45486999) has the molecular formula C25H28F2N4O3 and a molecular weight of 470.52 g/mol. Its IUPAC name is N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[3-(3-pyrazol-1-ylphenyl)oxolan-3-yl]amino]butan-2-yl]acetamide.

Molecular Properties

Compound NameN-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[3-(3-pyrazol-1-ylphenyl)oxolan-3-yl]amino]butan-2-yl]acetamide
PubChem CID45486999
Molecular FormulaC25H28F2N4O3
Molecular Weight470.52 g/mol
Exact Mass470.21
IUPAC NameN-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[3-(3-pyrazol-1-ylphenyl)oxolan-3-yl]amino]butan-2-yl]acetamide
SMILESCC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cccc(-n3cccn3)c2)CCOC1
InChIInChI=1S/C25H28F2N4O3/c1-17(32)30-23(12-18-10-20(26)14-21(27)11-18)24(33)15-28-25(6-9-34-16-25)19-4-2-5-22(13-19)31-8-3-7-29-31/h2-5,7-8,10-11,13-14,23-24,28,33H,6,9,12,15-16H2,1H3,(H,30,32)/t23-,24+,25?/m0/s1
InChIKeyUETRWAZKCGRCEM-ZXABPTRBSA-N
XLogP2.46
TPSA88.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.52
LogP ≤ 52.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[3-(3-pyrazol-1-ylphenyl)oxolan-3-yl]amino]butan-2-yl]acetamide?
The IUPAC name of N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[3-(3-pyrazol-1-ylphenyl)oxolan-3-yl]amino]butan-2-yl]acetamide (CID 45486999) is N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[3-(3-pyrazol-1-ylphenyl)oxolan-3-yl]amino]butan-2-yl]acetamide.
What is the SMILES notation for N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[3-(3-pyrazol-1-ylphenyl)oxolan-3-yl]amino]butan-2-yl]acetamide?
The canonical SMILES for N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[3-(3-pyrazol-1-ylphenyl)oxolan-3-yl]amino]butan-2-yl]acetamide is CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cccc(-n3cccn3)c2)CCOC1.
What is the InChIKey of N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[3-(3-pyrazol-1-ylphenyl)oxolan-3-yl]amino]butan-2-yl]acetamide?
The InChIKey is UETRWAZKCGRCEM-ZXABPTRBSA-N. The full InChI is InChI=1S/C25H28F2N4O3/c1-17(32)30-23(12-18-10-20(26)14-21(27)11-18)24(33)15-28-25(6-9-34-16-25)19-4-2-5-22(13-19)31-8-3-7-29-31/h2-5,7-8,10-11,13-14,23-24,28,33H,6,9,12,15-16H2,1H3,(H,30,32)/t23-,24+,25?/m0/s1.
What are the key properties of N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[3-(3-pyrazol-1-ylphenyl)oxolan-3-yl]amino]butan-2-yl]acetamide?
N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[3-(3-pyrazol-1-ylphenyl)oxolan-3-yl]amino]butan-2-yl]acetamide has a molecular weight of 470.52 g/mol, XLogP of 2.46, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[3-(3-pyrazol-1-ylphenyl)oxolan-3-yl]amino]butan-2-yl]acetamide is sourced from PubChem (CID 45486999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).