N-[(2R)-1-(6-azido-2-pyridinyl)-3-hydroxypropan-2-yl]-3-fluoro-2-[3-(4-fluorophenyl)-2H-pyrrol-5-yl]benzamide

C25H20F2N6O2 — CID 147289735

IUPACN-[(2R)-1-(6-azido-2-pyridinyl)-3-hydroxypropan-2-yl]-3-fluoro-2-[3-(4-fluorophenyl)-2H-pyrrol-5-yl]benzamide
SMILES[N-]=[N+]=Nc1cccc(C[C@H](CO)NC(=O)c2cccc(F)c2C2=NCC(c3ccc(F)cc3)=C2)n1
InChIInChI=1S/C25H20F2N6O2/c26-17-9-7-15(8-10-17)16-11-22(29-13-16)24-20(4-2-5-21(24)27)25(35)31-19(14-34)12-18-3-1-6-23(30-18)32-33-28/h1-11,19,34H,12-14H2,(H,31,35)/t19-/m1/s1
InChIKeyCTYFJVTYPXYSOL-LJQANCHMSA-N
MW474.47 g/mol
LogP4.52
Rot. Bonds8

About N-[(2R)-1-(6-azido-2-pyridinyl)-3-hydroxypropan-2-yl]-3-fluoro-2-[3-(4-fluorophenyl)-2H-pyrrol-5-yl]benzamide

N-[(2R)-1-(6-azido-2-pyridinyl)-3-hydroxypropan-2-yl]-3-fluoro-2-[3-(4-fluorophenyl)-2H-pyrrol-5-yl]benzamide (PubChem CID 147289735) has the molecular formula C25H20F2N6O2 and a molecular weight of 474.47 g/mol. Its IUPAC name is N-[(2R)-1-(6-azido-2-pyridinyl)-3-hydroxypropan-2-yl]-3-fluoro-2-[3-(4-fluorophenyl)-2H-pyrrol-5-yl]benzamide.

Molecular Properties

Compound NameN-[(2R)-1-(6-azido-2-pyridinyl)-3-hydroxypropan-2-yl]-3-fluoro-2-[3-(4-fluorophenyl)-2H-pyrrol-5-yl]benzamide
PubChem CID147289735
Molecular FormulaC25H20F2N6O2
Molecular Weight474.47 g/mol
Exact Mass474.16
IUPAC NameN-[(2R)-1-(6-azido-2-pyridinyl)-3-hydroxypropan-2-yl]-3-fluoro-2-[3-(4-fluorophenyl)-2H-pyrrol-5-yl]benzamide
SMILES[N-]=[N+]=Nc1cccc(C[C@H](CO)NC(=O)c2cccc(F)c2C2=NCC(c3ccc(F)cc3)=C2)n1
InChIInChI=1S/C25H20F2N6O2/c26-17-9-7-15(8-10-17)16-11-22(29-13-16)24-20(4-2-5-21(24)27)25(35)31-19(14-34)12-18-3-1-6-23(30-18)32-33-28/h1-11,19,34H,12-14H2,(H,31,35)/t19-/m1/s1
InChIKeyCTYFJVTYPXYSOL-LJQANCHMSA-N
XLogP4.52
TPSA123.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.47
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

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-[(2S)-4-hydroxy-1-pyridin-2-ylbutan-2-yl]benzamide
CID 147084764
3-cyano-2-[3-(4-fluorophenyl)-2H-pyrrol-5-yl]-N-[(2R)-1-hydroxy-3-pyridin-2-ylpropan-2-yl]benzamide
CID 146894807
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-[(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
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)-1H-pyrazol-5-yl]-N-[(2R)-1-hydroxy-3-pyrazin-2-ylpropan-2-yl]benzamide
CID 135132968
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,3R)-4-fluoro-3-hydroxy-1-pyrimidin-2-ylbutan-2-yl]-2-[3-(4-fluorophenyl)-2H-pyrrol-5-yl]benzamide
CID 160985903
2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-3-(hydroxymethyl)-N-[(2R)-1-hydroxy-3-pyridin-2-ylpropan-2-yl]benzamide
CID 135138289
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

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-(6-azido-2-pyridinyl)-3-hydroxypropan-2-yl]-3-fluoro-2-[3-(4-fluorophenyl)-2H-pyrrol-5-yl]benzamide?
The IUPAC name of N-[(2R)-1-(6-azido-2-pyridinyl)-3-hydroxypropan-2-yl]-3-fluoro-2-[3-(4-fluorophenyl)-2H-pyrrol-5-yl]benzamide (CID 147289735) is N-[(2R)-1-(6-azido-2-pyridinyl)-3-hydroxypropan-2-yl]-3-fluoro-2-[3-(4-fluorophenyl)-2H-pyrrol-5-yl]benzamide.
What is the SMILES notation for N-[(2R)-1-(6-azido-2-pyridinyl)-3-hydroxypropan-2-yl]-3-fluoro-2-[3-(4-fluorophenyl)-2H-pyrrol-5-yl]benzamide?
The canonical SMILES for N-[(2R)-1-(6-azido-2-pyridinyl)-3-hydroxypropan-2-yl]-3-fluoro-2-[3-(4-fluorophenyl)-2H-pyrrol-5-yl]benzamide is [N-]=[N+]=Nc1cccc(C[C@H](CO)NC(=O)c2cccc(F)c2C2=NCC(c3ccc(F)cc3)=C2)n1.
What is the InChIKey of N-[(2R)-1-(6-azido-2-pyridinyl)-3-hydroxypropan-2-yl]-3-fluoro-2-[3-(4-fluorophenyl)-2H-pyrrol-5-yl]benzamide?
The InChIKey is CTYFJVTYPXYSOL-LJQANCHMSA-N. The full InChI is InChI=1S/C25H20F2N6O2/c26-17-9-7-15(8-10-17)16-11-22(29-13-16)24-20(4-2-5-21(24)27)25(35)31-19(14-34)12-18-3-1-6-23(30-18)32-33-28/h1-11,19,34H,12-14H2,(H,31,35)/t19-/m1/s1.
What are the key properties of N-[(2R)-1-(6-azido-2-pyridinyl)-3-hydroxypropan-2-yl]-3-fluoro-2-[3-(4-fluorophenyl)-2H-pyrrol-5-yl]benzamide?
N-[(2R)-1-(6-azido-2-pyridinyl)-3-hydroxypropan-2-yl]-3-fluoro-2-[3-(4-fluorophenyl)-2H-pyrrol-5-yl]benzamide has a molecular weight of 474.47 g/mol, XLogP of 4.52, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-(6-azido-2-pyridinyl)-3-hydroxypropan-2-yl]-3-fluoro-2-[3-(4-fluorophenyl)-2H-pyrrol-5-yl]benzamide is sourced from PubChem (CID 147289735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).