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

C26H30F2N4O3 — CID 45486991

IUPACN-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[3-(3-pyrazol-1-ylphenyl)oxan-3-yl]amino]butan-2-yl]acetamide
SMILESCC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cccc(-n3cccn3)c2)CCCOC1
InChIInChI=1S/C26H30F2N4O3/c1-18(33)31-24(13-19-11-21(27)15-22(28)12-19)25(34)16-29-26(7-3-10-35-17-26)20-5-2-6-23(14-20)32-9-4-8-30-32/h2,4-6,8-9,11-12,14-15,24-25,29,34H,3,7,10,13,16-17H2,1H3,(H,31,33)/t24-,25+,26?/m0/s1
InChIKeyWYAJCDWGUPQGAC-LHJLODMPSA-N
MW484.55 g/mol
LogP2.85
Rot. Bonds9

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

N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[3-(3-pyrazol-1-ylphenyl)oxan-3-yl]amino]butan-2-yl]acetamide (PubChem CID 45486991) has the molecular formula C26H30F2N4O3 and a molecular weight of 484.55 g/mol. Its IUPAC name is N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[3-(3-pyrazol-1-ylphenyl)oxan-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)oxan-3-yl]amino]butan-2-yl]acetamide
PubChem CID45486991
Molecular FormulaC26H30F2N4O3
Molecular Weight484.55 g/mol
Exact Mass484.23
IUPAC NameN-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[3-(3-pyrazol-1-ylphenyl)oxan-3-yl]amino]butan-2-yl]acetamide
SMILESCC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cccc(-n3cccn3)c2)CCCOC1
InChIInChI=1S/C26H30F2N4O3/c1-18(33)31-24(13-19-11-21(27)15-22(28)12-19)25(34)16-29-26(7-3-10-35-17-26)20-5-2-6-23(14-20)32-9-4-8-30-32/h2,4-6,8-9,11-12,14-15,24-25,29,34H,3,7,10,13,16-17H2,1H3,(H,31,33)/t24-,25+,26?/m0/s1
InChIKeyWYAJCDWGUPQGAC-LHJLODMPSA-N
XLogP2.85
TPSA88.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.55
LogP ≤ 52.85
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)oxan-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)oxan-3-yl]amino]butan-2-yl]acetamide (CID 45486991) is N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[3-(3-pyrazol-1-ylphenyl)oxan-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)oxan-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)oxan-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)CCCOC1.
What is the InChIKey of N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[3-(3-pyrazol-1-ylphenyl)oxan-3-yl]amino]butan-2-yl]acetamide?
The InChIKey is WYAJCDWGUPQGAC-LHJLODMPSA-N. The full InChI is InChI=1S/C26H30F2N4O3/c1-18(33)31-24(13-19-11-21(27)15-22(28)12-19)25(34)16-29-26(7-3-10-35-17-26)20-5-2-6-23(14-20)32-9-4-8-30-32/h2,4-6,8-9,11-12,14-15,24-25,29,34H,3,7,10,13,16-17H2,1H3,(H,31,33)/t24-,25+,26?/m0/s1.
What are the key properties of N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[3-(3-pyrazol-1-ylphenyl)oxan-3-yl]amino]butan-2-yl]acetamide?
N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[3-(3-pyrazol-1-ylphenyl)oxan-3-yl]amino]butan-2-yl]acetamide has a molecular weight of 484.55 g/mol, XLogP of 2.85, 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)oxan-3-yl]amino]butan-2-yl]acetamide is sourced from PubChem (CID 45486991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).