N-[(2R,3R)-4-acetamido-3-hydroxy-1-(triazol-2-yl)butan-2-yl]-3-fluoro-2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]benzamide

C24H23F2N7O3 — CID 135138099

IUPACN-[(2R,3R)-4-acetamido-3-hydroxy-1-(triazol-2-yl)butan-2-yl]-3-fluoro-2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]benzamide
SMILESCC(=O)NC[C@@H](O)[C@@H](Cn1nccn1)NC(=O)c1cccc(F)c1-c1cc(-c2ccc(F)cc2)n[nH]1
InChIInChI=1S/C24H23F2N7O3/c1-14(34)27-12-22(35)21(13-33-28-9-10-29-33)30-24(36)17-3-2-4-18(26)23(17)20-11-19(31-32-20)15-5-7-16(25)8-6-15/h2-11,21-22,35H,12-13H2,1H3,(H,27,34)(H,30,36)(H,31,32)/t21-,22-/m1/s1
InChIKeyOEQBEFZASJAPCN-FGZHOGPDSA-N
MW495.49 g/mol
LogP1.91
Rot. Bonds9

About N-[(2R,3R)-4-acetamido-3-hydroxy-1-(triazol-2-yl)butan-2-yl]-3-fluoro-2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]benzamide

N-[(2R,3R)-4-acetamido-3-hydroxy-1-(triazol-2-yl)butan-2-yl]-3-fluoro-2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]benzamide (PubChem CID 135138099) has the molecular formula C24H23F2N7O3 and a molecular weight of 495.49 g/mol. Its IUPAC name is N-[(2R,3R)-4-acetamido-3-hydroxy-1-(triazol-2-yl)butan-2-yl]-3-fluoro-2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]benzamide.

Molecular Properties

Compound NameN-[(2R,3R)-4-acetamido-3-hydroxy-1-(triazol-2-yl)butan-2-yl]-3-fluoro-2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]benzamide
PubChem CID135138099
Molecular FormulaC24H23F2N7O3
Molecular Weight495.49 g/mol
Exact Mass495.18
IUPAC NameN-[(2R,3R)-4-acetamido-3-hydroxy-1-(triazol-2-yl)butan-2-yl]-3-fluoro-2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]benzamide
SMILESCC(=O)NC[C@@H](O)[C@@H](Cn1nccn1)NC(=O)c1cccc(F)c1-c1cc(-c2ccc(F)cc2)n[nH]1
InChIInChI=1S/C24H23F2N7O3/c1-14(34)27-12-22(35)21(13-33-28-9-10-29-33)30-24(36)17-3-2-4-18(26)23(17)20-11-19(31-32-20)15-5-7-16(25)8-6-15/h2-11,21-22,35H,12-13H2,1H3,(H,27,34)(H,30,36)(H,31,32)/t21-,22-/m1/s1
InChIKeyOEQBEFZASJAPCN-FGZHOGPDSA-N
XLogP1.91
TPSA137.82 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.49
LogP ≤ 51.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

3-fluoro-N-[(2R,3S)-4-fluoro-3-methoxy-1-pyrazol-1-ylbutan-2-yl]-2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]benzamide
CID 135138664
3-fluoro-N-[(2R,3R)-3-fluoro-4-hydroxy-1-pyrazol-1-ylbutan-2-yl]-2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]benzamide
CID 135138561
N-[(2R,3S)-3,4-dihydroxy-1-phenylbutan-2-yl]-3-fluoro-2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]benzamide
CID 135138062
N-[(2S,3S)-3,4-dihydroxy-1-pyridin-2-ylbutan-2-yl]-3-fluoro-2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]benzamide
CID 135138104
N-[(2R,3R)-3,4-dihydroxy-1-pyridin-2-ylbutan-2-yl]-3-fluoro-2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]benzamide
CID 135138633
3-fluoro-2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-N-[(2S)-2-hydroxy-2-phenylethyl]benzamide
CID 135138260
3-fluoro-2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-N-[(2R,3R)-4-hydroxy-3-methoxy-1-pyrimidin-2-ylbutan-2-yl]benzamide
CID 135138287
N-[(2R,3R)-1,2-dihydroxy-4-pyridin-2-ylpentan-3-yl]-3-fluoro-2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]benzamide
CID 135138486
2-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-N-[(2R,3S)-4-ethoxy-3-hydroxy-1-pyridin-2-ylbutan-2-yl]-3-fluorobenzamide
CID 135138011
N-[(2S,4S)-4,5-dihydroxy-1-pyridin-2-ylpentan-2-yl]-3-fluoro-2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]benzamide
CID 135138722
N-[(2R)-3-ethoxy-4-hydroxy-1-pyridin-2-ylbutan-2-yl]-3-fluoro-2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]benzamide
CID 145217560
3-fluoro-2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-N-[(2R)-4-hydroxy-1-pyridin-2-ylbutan-2-yl]benzamide
CID 135137981

Frequently Asked Questions

What is the IUPAC name of N-[(2R,3R)-4-acetamido-3-hydroxy-1-(triazol-2-yl)butan-2-yl]-3-fluoro-2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]benzamide?
The IUPAC name of N-[(2R,3R)-4-acetamido-3-hydroxy-1-(triazol-2-yl)butan-2-yl]-3-fluoro-2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]benzamide (CID 135138099) is N-[(2R,3R)-4-acetamido-3-hydroxy-1-(triazol-2-yl)butan-2-yl]-3-fluoro-2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]benzamide.
What is the SMILES notation for N-[(2R,3R)-4-acetamido-3-hydroxy-1-(triazol-2-yl)butan-2-yl]-3-fluoro-2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]benzamide?
The canonical SMILES for N-[(2R,3R)-4-acetamido-3-hydroxy-1-(triazol-2-yl)butan-2-yl]-3-fluoro-2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]benzamide is CC(=O)NC[C@@H](O)[C@@H](Cn1nccn1)NC(=O)c1cccc(F)c1-c1cc(-c2ccc(F)cc2)n[nH]1.
What is the InChIKey of N-[(2R,3R)-4-acetamido-3-hydroxy-1-(triazol-2-yl)butan-2-yl]-3-fluoro-2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]benzamide?
The InChIKey is OEQBEFZASJAPCN-FGZHOGPDSA-N. The full InChI is InChI=1S/C24H23F2N7O3/c1-14(34)27-12-22(35)21(13-33-28-9-10-29-33)30-24(36)17-3-2-4-18(26)23(17)20-11-19(31-32-20)15-5-7-16(25)8-6-15/h2-11,21-22,35H,12-13H2,1H3,(H,27,34)(H,30,36)(H,31,32)/t21-,22-/m1/s1.
What are the key properties of N-[(2R,3R)-4-acetamido-3-hydroxy-1-(triazol-2-yl)butan-2-yl]-3-fluoro-2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]benzamide?
N-[(2R,3R)-4-acetamido-3-hydroxy-1-(triazol-2-yl)butan-2-yl]-3-fluoro-2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]benzamide has a molecular weight of 495.49 g/mol, XLogP of 1.91, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3R)-4-acetamido-3-hydroxy-1-(triazol-2-yl)butan-2-yl]-3-fluoro-2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]benzamide is sourced from PubChem (CID 135138099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).