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

C27H30F2N4O2 — CID 70789283

IUPACN-[(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
SMILESCC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CN[C@]1(c2cccc(-n3cccn3)c2)C=CCCC1
InChIInChI=1S/C27H30F2N4O2/c1-19(34)32-25(15-20-13-22(28)17-23(29)14-20)26(35)18-30-27(9-3-2-4-10-27)21-7-5-8-24(16-21)33-12-6-11-31-33/h3,5-9,11-14,16-17,25-26,30,35H,2,4,10,15,18H2,1H3,(H,32,34)/t25-,26+,27+/m0/s1
InChIKeyMQYZHMBVKWYCIU-OYUWMTPXSA-N
MW480.56 g/mol
LogP3.78
Rot. Bonds9

About 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

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 (PubChem CID 70789283) has the molecular formula C27H30F2N4O2 and a molecular weight of 480.56 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID70789283
Molecular FormulaC27H30F2N4O2
Molecular Weight480.56 g/mol
Exact Mass480.23
IUPAC NameN-[(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
SMILESCC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CN[C@]1(c2cccc(-n3cccn3)c2)C=CCCC1
InChIInChI=1S/C27H30F2N4O2/c1-19(34)32-25(15-20-13-22(28)17-23(29)14-20)26(35)18-30-27(9-3-2-4-10-27)21-7-5-8-24(16-21)33-12-6-11-31-33/h3,5-9,11-14,16-17,25-26,30,35H,2,4,10,15,18H2,1H3,(H,32,34)/t25-,26+,27+/m0/s1
InChIKeyMQYZHMBVKWYCIU-OYUWMTPXSA-N
XLogP3.78
TPSA79.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.56
LogP ≤ 53.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CN[C@]1(c2cccc(-n3cccn3)c2)C=CCCC1.
What is the InChIKey of 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?
The InChIKey is MQYZHMBVKWYCIU-OYUWMTPXSA-N. The full InChI is InChI=1S/C27H30F2N4O2/c1-19(34)32-25(15-20-13-22(28)17-23(29)14-20)26(35)18-30-27(9-3-2-4-10-27)21-7-5-8-24(16-21)33-12-6-11-31-33/h3,5-9,11-14,16-17,25-26,30,35H,2,4,10,15,18H2,1H3,(H,32,34)/t25-,26+,27+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 480.56 g/mol, XLogP of 3.78, 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-[[(1S)-1-(3-pyrazol-1-ylphenyl)cyclohex-2-en-1-yl]amino]butan-2-yl]acetamide is sourced from PubChem (CID 70789283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).