3-fluoro-2-[3-(4-fluorophenyl)-2H-pyrrol-5-yl]-N-[(2S)-4-hydroxy-1-pyridin-2-ylbutan-2-yl]benzamide

C26H23F2N3O2 — CID 147084764

IUPAC3-fluoro-2-[3-(4-fluorophenyl)-2H-pyrrol-5-yl]-N-[(2S)-4-hydroxy-1-pyridin-2-ylbutan-2-yl]benzamide
SMILESO=C(N[C@H](CCO)Cc1ccccn1)c1cccc(F)c1C1=NCC(c2ccc(F)cc2)=C1
InChIInChI=1S/C26H23F2N3O2/c27-19-9-7-17(8-10-19)18-14-24(30-16-18)25-22(5-3-6-23(25)28)26(33)31-21(11-13-32)15-20-4-1-2-12-29-20/h1-10,12,14,21,32H,11,13,15-16H2,(H,31,33)/t21-/m1/s1
InChIKeyBHPSFGGWORSCNK-OAQYLSRUSA-N
MW447.49 g/mol
LogP3.97
Rot. Bonds8

About 3-fluoro-2-[3-(4-fluorophenyl)-2H-pyrrol-5-yl]-N-[(2S)-4-hydroxy-1-pyridin-2-ylbutan-2-yl]benzamide

3-fluoro-2-[3-(4-fluorophenyl)-2H-pyrrol-5-yl]-N-[(2S)-4-hydroxy-1-pyridin-2-ylbutan-2-yl]benzamide (PubChem CID 147084764) has the molecular formula C26H23F2N3O2 and a molecular weight of 447.49 g/mol. Its IUPAC name is 3-fluoro-2-[3-(4-fluorophenyl)-2H-pyrrol-5-yl]-N-[(2S)-4-hydroxy-1-pyridin-2-ylbutan-2-yl]benzamide.

Molecular Properties

Compound Name3-fluoro-2-[3-(4-fluorophenyl)-2H-pyrrol-5-yl]-N-[(2S)-4-hydroxy-1-pyridin-2-ylbutan-2-yl]benzamide
PubChem CID147084764
Molecular FormulaC26H23F2N3O2
Molecular Weight447.49 g/mol
Exact Mass447.18
IUPAC Name3-fluoro-2-[3-(4-fluorophenyl)-2H-pyrrol-5-yl]-N-[(2S)-4-hydroxy-1-pyridin-2-ylbutan-2-yl]benzamide
SMILESO=C(N[C@H](CCO)Cc1ccccn1)c1cccc(F)c1C1=NCC(c2ccc(F)cc2)=C1
InChIInChI=1S/C26H23F2N3O2/c27-19-9-7-17(8-10-19)18-14-24(30-16-18)25-22(5-3-6-23(25)28)26(33)31-21(11-13-32)15-20-4-1-2-12-29-20/h1-10,12,14,21,32H,11,13,15-16H2,(H,31,33)/t21-/m1/s1
InChIKeyBHPSFGGWORSCNK-OAQYLSRUSA-N
XLogP3.97
TPSA74.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.49
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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3-fluoro-2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-N-(4-hydroxy-1-pyridin-2-ylbutan-2-yl)benzamide
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3-fluoro-2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-N-[(2R)-4-hydroxy-1-pyridin-2-ylbutan-2-yl]benzamide
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2-[3-(4-chlorophenyl)-2H-pyrrol-5-yl]-N-[(2R,3S)-3,4-dihydroxy-1-pyridin-2-ylbutan-2-yl]-3-fluorobenzamide
CID 157148531
3-fluoro-2-[3-(4-fluorophenyl)-2H-pyrrol-5-yl]-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]benzamide
CID 158112909
3-fluoro-2-[3-(4-fluorophenyl)-2H-pyrrol-5-yl]-N-[(1R)-1-[(5R)-2-oxo-1,3-oxazolidin-5-yl]-2-pyridin-2-ylethyl]benzamide
CID 147440638
3-fluoro-2-[3-(4-fluorophenyl)-2H-pyrrol-5-yl]-N-[(1R)-1-[(4S)-2-oxo-1,3-dioxolan-4-yl]-2-pyridin-2-ylethyl]benzamide
CID 157397200
N-[(2R)-1-(6-azido-2-pyridinyl)-3-hydroxypropan-2-yl]-3-fluoro-2-[3-(4-fluorophenyl)-2H-pyrrol-5-yl]benzamide
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[(Z)-3-amino-1-[2-fluoro-6-[[(2R)-4-hydroxy-1-pyridin-2-ylbutan-2-yl]carbamoyl]phenyl]-3-(4-fluorophenyl)prop-2-enylidene]azanium
CID 145217634
N-[(2S,4S)-4,5-dihydroxy-1-pyridin-2-ylpentan-2-yl]-3-fluoro-2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]benzamide
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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-[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
CID 158767743

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2-[3-(4-fluorophenyl)-2H-pyrrol-5-yl]-N-[(2S)-4-hydroxy-1-pyridin-2-ylbutan-2-yl]benzamide?
The IUPAC name of 3-fluoro-2-[3-(4-fluorophenyl)-2H-pyrrol-5-yl]-N-[(2S)-4-hydroxy-1-pyridin-2-ylbutan-2-yl]benzamide (CID 147084764) is 3-fluoro-2-[3-(4-fluorophenyl)-2H-pyrrol-5-yl]-N-[(2S)-4-hydroxy-1-pyridin-2-ylbutan-2-yl]benzamide.
What is the SMILES notation for 3-fluoro-2-[3-(4-fluorophenyl)-2H-pyrrol-5-yl]-N-[(2S)-4-hydroxy-1-pyridin-2-ylbutan-2-yl]benzamide?
The canonical SMILES for 3-fluoro-2-[3-(4-fluorophenyl)-2H-pyrrol-5-yl]-N-[(2S)-4-hydroxy-1-pyridin-2-ylbutan-2-yl]benzamide is O=C(N[C@H](CCO)Cc1ccccn1)c1cccc(F)c1C1=NCC(c2ccc(F)cc2)=C1.
What is the InChIKey of 3-fluoro-2-[3-(4-fluorophenyl)-2H-pyrrol-5-yl]-N-[(2S)-4-hydroxy-1-pyridin-2-ylbutan-2-yl]benzamide?
The InChIKey is BHPSFGGWORSCNK-OAQYLSRUSA-N. The full InChI is InChI=1S/C26H23F2N3O2/c27-19-9-7-17(8-10-19)18-14-24(30-16-18)25-22(5-3-6-23(25)28)26(33)31-21(11-13-32)15-20-4-1-2-12-29-20/h1-10,12,14,21,32H,11,13,15-16H2,(H,31,33)/t21-/m1/s1.
What are the key properties of 3-fluoro-2-[3-(4-fluorophenyl)-2H-pyrrol-5-yl]-N-[(2S)-4-hydroxy-1-pyridin-2-ylbutan-2-yl]benzamide?
3-fluoro-2-[3-(4-fluorophenyl)-2H-pyrrol-5-yl]-N-[(2S)-4-hydroxy-1-pyridin-2-ylbutan-2-yl]benzamide has a molecular weight of 447.49 g/mol, XLogP of 3.97, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-2-[3-(4-fluorophenyl)-2H-pyrrol-5-yl]-N-[(2S)-4-hydroxy-1-pyridin-2-ylbutan-2-yl]benzamide is sourced from PubChem (CID 147084764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).