2-[3-(4-chlorophenyl)-2H-pyrrol-5-yl]-N-[(2R,3S)-3,4-dihydroxy-1-pyridin-2-ylbutan-2-yl]-3-fluorobenzamide

C26H23ClFN3O3 — CID 157148531

IUPAC2-[3-(4-chlorophenyl)-2H-pyrrol-5-yl]-N-[(2R,3S)-3,4-dihydroxy-1-pyridin-2-ylbutan-2-yl]-3-fluorobenzamide
SMILESO=C(N[C@H](Cc1ccccn1)[C@H](O)CO)c1cccc(F)c1C1=NCC(c2ccc(Cl)cc2)=C1
InChIInChI=1S/C26H23ClFN3O3/c27-18-9-7-16(8-10-18)17-12-23(30-14-17)25-20(5-3-6-21(25)28)26(34)31-22(24(33)15-32)13-19-4-1-2-11-29-19/h1-12,22,24,32-33H,13-15H2,(H,31,34)/t22-,24-/m1/s1
InChIKeyAKZIAPOKPSRMBW-ISKFKSNPSA-N
MW479.94 g/mol
LogP3.45
Rot. Bonds8

About 2-[3-(4-chlorophenyl)-2H-pyrrol-5-yl]-N-[(2R,3S)-3,4-dihydroxy-1-pyridin-2-ylbutan-2-yl]-3-fluorobenzamide

2-[3-(4-chlorophenyl)-2H-pyrrol-5-yl]-N-[(2R,3S)-3,4-dihydroxy-1-pyridin-2-ylbutan-2-yl]-3-fluorobenzamide (PubChem CID 157148531) has the molecular formula C26H23ClFN3O3 and a molecular weight of 479.94 g/mol. Its IUPAC name is 2-[3-(4-chlorophenyl)-2H-pyrrol-5-yl]-N-[(2R,3S)-3,4-dihydroxy-1-pyridin-2-ylbutan-2-yl]-3-fluorobenzamide.

Molecular Properties

Compound Name2-[3-(4-chlorophenyl)-2H-pyrrol-5-yl]-N-[(2R,3S)-3,4-dihydroxy-1-pyridin-2-ylbutan-2-yl]-3-fluorobenzamide
PubChem CID157148531
Molecular FormulaC26H23ClFN3O3
Molecular Weight479.94 g/mol
Exact Mass479.14
IUPAC Name2-[3-(4-chlorophenyl)-2H-pyrrol-5-yl]-N-[(2R,3S)-3,4-dihydroxy-1-pyridin-2-ylbutan-2-yl]-3-fluorobenzamide
SMILESO=C(N[C@H](Cc1ccccn1)[C@H](O)CO)c1cccc(F)c1C1=NCC(c2ccc(Cl)cc2)=C1
InChIInChI=1S/C26H23ClFN3O3/c27-18-9-7-16(8-10-18)17-12-23(30-14-17)25-20(5-3-6-21(25)28)26(34)31-22(24(33)15-32)13-19-4-1-2-11-29-19/h1-12,22,24,32-33H,13-15H2,(H,31,34)/t22-,24-/m1/s1
InChIKeyAKZIAPOKPSRMBW-ISKFKSNPSA-N
XLogP3.45
TPSA94.81 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.94
LogP ≤ 53.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-fluoro-2-[3-(4-fluorophenyl)-2H-pyrrol-5-yl]-N-[(2S)-4-hydroxy-1-pyridin-2-ylbutan-2-yl]benzamide
CID 147084764
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
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
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
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
3-chloro-N-[(2R,3R)-4-fluoro-3-hydroxy-1-pyrimidin-2-ylbutan-2-yl]-2-[3-(4-fluorophenyl)-2H-pyrrol-5-yl]benzamide
CID 160985903
3-cyano-2-[3-(4-fluorophenyl)-2H-pyrrol-5-yl]-N-[(2R)-1-hydroxy-3-pyridin-2-ylpropan-2-yl]benzamide
CID 146894807
3-fluoro-2-[3-(4-fluorophenyl)-2H-pyrrol-5-yl]-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]benzamide
CID 158112909
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
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
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-[(2R)-1-(6-azido-2-pyridinyl)-3-hydroxypropan-2-yl]-3-fluoro-2-[3-(4-fluorophenyl)-2H-pyrrol-5-yl]benzamide
CID 147289735

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-chlorophenyl)-2H-pyrrol-5-yl]-N-[(2R,3S)-3,4-dihydroxy-1-pyridin-2-ylbutan-2-yl]-3-fluorobenzamide?
The IUPAC name of 2-[3-(4-chlorophenyl)-2H-pyrrol-5-yl]-N-[(2R,3S)-3,4-dihydroxy-1-pyridin-2-ylbutan-2-yl]-3-fluorobenzamide (CID 157148531) is 2-[3-(4-chlorophenyl)-2H-pyrrol-5-yl]-N-[(2R,3S)-3,4-dihydroxy-1-pyridin-2-ylbutan-2-yl]-3-fluorobenzamide.
What is the SMILES notation for 2-[3-(4-chlorophenyl)-2H-pyrrol-5-yl]-N-[(2R,3S)-3,4-dihydroxy-1-pyridin-2-ylbutan-2-yl]-3-fluorobenzamide?
The canonical SMILES for 2-[3-(4-chlorophenyl)-2H-pyrrol-5-yl]-N-[(2R,3S)-3,4-dihydroxy-1-pyridin-2-ylbutan-2-yl]-3-fluorobenzamide is O=C(N[C@H](Cc1ccccn1)[C@H](O)CO)c1cccc(F)c1C1=NCC(c2ccc(Cl)cc2)=C1.
What is the InChIKey of 2-[3-(4-chlorophenyl)-2H-pyrrol-5-yl]-N-[(2R,3S)-3,4-dihydroxy-1-pyridin-2-ylbutan-2-yl]-3-fluorobenzamide?
The InChIKey is AKZIAPOKPSRMBW-ISKFKSNPSA-N. The full InChI is InChI=1S/C26H23ClFN3O3/c27-18-9-7-16(8-10-18)17-12-23(30-14-17)25-20(5-3-6-21(25)28)26(34)31-22(24(33)15-32)13-19-4-1-2-11-29-19/h1-12,22,24,32-33H,13-15H2,(H,31,34)/t22-,24-/m1/s1.
What are the key properties of 2-[3-(4-chlorophenyl)-2H-pyrrol-5-yl]-N-[(2R,3S)-3,4-dihydroxy-1-pyridin-2-ylbutan-2-yl]-3-fluorobenzamide?
2-[3-(4-chlorophenyl)-2H-pyrrol-5-yl]-N-[(2R,3S)-3,4-dihydroxy-1-pyridin-2-ylbutan-2-yl]-3-fluorobenzamide has a molecular weight of 479.94 g/mol, XLogP of 3.45, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-chlorophenyl)-2H-pyrrol-5-yl]-N-[(2R,3S)-3,4-dihydroxy-1-pyridin-2-ylbutan-2-yl]-3-fluorobenzamide is sourced from PubChem (CID 157148531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).