2-[3-(4-fluorophenyl)-2H-pyrrol-5-yl]-N-[(2R,3S)-4-hydroxy-3-methoxy-1-pyrazol-1-ylbutan-2-yl]benzamide

C25H25FN4O3 — CID 157376329

IUPAC2-[3-(4-fluorophenyl)-2H-pyrrol-5-yl]-N-[(2R,3S)-4-hydroxy-3-methoxy-1-pyrazol-1-ylbutan-2-yl]benzamide
SMILESCO[C@H](CO)[C@@H](Cn1cccn1)NC(=O)c1ccccc1C1=NCC(c2ccc(F)cc2)=C1
InChIInChI=1S/C25H25FN4O3/c1-33-24(16-31)23(15-30-12-4-11-28-30)29-25(32)21-6-3-2-5-20(21)22-13-18(14-27-22)17-7-9-19(26)10-8-17/h2-13,23-24,31H,14-16H2,1H3,(H,29,32)/t23-,24-/m1/s1
InChIKeyBKJGNZBHEVGIOI-DNQXCXABSA-N
MW448.50 g/mol
LogP2.71
Rot. Bonds9

About 2-[3-(4-fluorophenyl)-2H-pyrrol-5-yl]-N-[(2R,3S)-4-hydroxy-3-methoxy-1-pyrazol-1-ylbutan-2-yl]benzamide

2-[3-(4-fluorophenyl)-2H-pyrrol-5-yl]-N-[(2R,3S)-4-hydroxy-3-methoxy-1-pyrazol-1-ylbutan-2-yl]benzamide (PubChem CID 157376329) has the molecular formula C25H25FN4O3 and a molecular weight of 448.50 g/mol. Its IUPAC name is 2-[3-(4-fluorophenyl)-2H-pyrrol-5-yl]-N-[(2R,3S)-4-hydroxy-3-methoxy-1-pyrazol-1-ylbutan-2-yl]benzamide.

Molecular Properties

Compound Name2-[3-(4-fluorophenyl)-2H-pyrrol-5-yl]-N-[(2R,3S)-4-hydroxy-3-methoxy-1-pyrazol-1-ylbutan-2-yl]benzamide
PubChem CID157376329
Molecular FormulaC25H25FN4O3
Molecular Weight448.50 g/mol
Exact Mass448.19
IUPAC Name2-[3-(4-fluorophenyl)-2H-pyrrol-5-yl]-N-[(2R,3S)-4-hydroxy-3-methoxy-1-pyrazol-1-ylbutan-2-yl]benzamide
SMILESCO[C@H](CO)[C@@H](Cn1cccn1)NC(=O)c1ccccc1C1=NCC(c2ccc(F)cc2)=C1
InChIInChI=1S/C25H25FN4O3/c1-33-24(16-31)23(15-30-12-4-11-28-30)29-25(32)21-6-3-2-5-20(21)22-13-18(14-27-22)17-7-9-19(26)10-8-17/h2-13,23-24,31H,14-16H2,1H3,(H,29,32)/t23-,24-/m1/s1
InChIKeyBKJGNZBHEVGIOI-DNQXCXABSA-N
XLogP2.71
TPSA88.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.50
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[1-amino-3-(4-fluorophenyl)-3-iminoprop-1-enyl]-N-[(2R,3S)-4-hydroxy-3-methoxy-1-pyrazol-1-ylbutan-2-yl]benzamide
CID 159465074
3-fluoro-2-[4-fluoro-3-(4-fluorophenyl)-2H-pyrrol-5-yl]-N-[(2R,3S)-4-hydroxy-3-methoxy-1-(triazol-2-yl)butan-2-yl]benzamide;3-fluoro-2-[3-(4-fluorophenyl)-2H-pyrrol-5-yl]-N-[(2R,3S)-1-(3-fluoro-2-pyridinyl)-4-hydroxy-3-methoxybutan-2-yl]benzamide;3-fluoro-2-[3-(4-fluorophenyl)-2H-pyrrol-5-yl]-N-[(2R,3S)-4-hydroxy-3-methoxy-1-pyridin-2-ylbutan-2-yl]benzamide;3-fluoro-2-[3-(4-fluorophenyl)-2H-pyrrol-5-yl]-N-[(2R,3S)-3-hydroxy-4-methoxy-1-(triazol-2-yl)butan-2-yl]benzamide
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CID 135138561
3-chloro-N-[(2R,3S)-3-fluoro-4-hydroxy-1-pyrimidin-2-ylbutan-2-yl]-2-[3-(4-fluorophenyl)-2H-pyrrol-5-yl]benzamide
CID 147176505
3-fluoro-2-[3-(4-fluorophenyl)-2H-pyrrol-5-yl]-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]benzamide
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N-pentan-3-yl-2-[4-(pyrazol-1-ylmethyl)phenyl]benzamide
CID 24681023
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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
2-[3-(4-chlorophenyl)-2H-pyrrol-5-yl]-N-[(2R,3S)-3,4-dihydroxy-1-pyridin-2-ylbutan-2-yl]-3-fluorobenzamide
CID 157148531

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-fluorophenyl)-2H-pyrrol-5-yl]-N-[(2R,3S)-4-hydroxy-3-methoxy-1-pyrazol-1-ylbutan-2-yl]benzamide?
The IUPAC name of 2-[3-(4-fluorophenyl)-2H-pyrrol-5-yl]-N-[(2R,3S)-4-hydroxy-3-methoxy-1-pyrazol-1-ylbutan-2-yl]benzamide (CID 157376329) is 2-[3-(4-fluorophenyl)-2H-pyrrol-5-yl]-N-[(2R,3S)-4-hydroxy-3-methoxy-1-pyrazol-1-ylbutan-2-yl]benzamide.
What is the SMILES notation for 2-[3-(4-fluorophenyl)-2H-pyrrol-5-yl]-N-[(2R,3S)-4-hydroxy-3-methoxy-1-pyrazol-1-ylbutan-2-yl]benzamide?
The canonical SMILES for 2-[3-(4-fluorophenyl)-2H-pyrrol-5-yl]-N-[(2R,3S)-4-hydroxy-3-methoxy-1-pyrazol-1-ylbutan-2-yl]benzamide is CO[C@H](CO)[C@@H](Cn1cccn1)NC(=O)c1ccccc1C1=NCC(c2ccc(F)cc2)=C1.
What is the InChIKey of 2-[3-(4-fluorophenyl)-2H-pyrrol-5-yl]-N-[(2R,3S)-4-hydroxy-3-methoxy-1-pyrazol-1-ylbutan-2-yl]benzamide?
The InChIKey is BKJGNZBHEVGIOI-DNQXCXABSA-N. The full InChI is InChI=1S/C25H25FN4O3/c1-33-24(16-31)23(15-30-12-4-11-28-30)29-25(32)21-6-3-2-5-20(21)22-13-18(14-27-22)17-7-9-19(26)10-8-17/h2-13,23-24,31H,14-16H2,1H3,(H,29,32)/t23-,24-/m1/s1.
What are the key properties of 2-[3-(4-fluorophenyl)-2H-pyrrol-5-yl]-N-[(2R,3S)-4-hydroxy-3-methoxy-1-pyrazol-1-ylbutan-2-yl]benzamide?
2-[3-(4-fluorophenyl)-2H-pyrrol-5-yl]-N-[(2R,3S)-4-hydroxy-3-methoxy-1-pyrazol-1-ylbutan-2-yl]benzamide has a molecular weight of 448.50 g/mol, XLogP of 2.71, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-fluorophenyl)-2H-pyrrol-5-yl]-N-[(2R,3S)-4-hydroxy-3-methoxy-1-pyrazol-1-ylbutan-2-yl]benzamide is sourced from PubChem (CID 157376329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).