methyl (2R)-2-[[2-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-3-fluorobenzoyl]amino]-3-pyridin-2-ylpropanoate

C25H20ClFN4O3 — CID 140879462

IUPACmethyl (2R)-2-[[2-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-3-fluorobenzoyl]amino]-3-pyridin-2-ylpropanoate
SMILESCOC(=O)[C@@H](Cc1ccccn1)NC(=O)c1cccc(F)c1-c1cc(-c2ccc(Cl)cc2)n[nH]1
InChIInChI=1S/C25H20ClFN4O3/c1-34-25(33)22(13-17-5-2-3-12-28-17)29-24(32)18-6-4-7-19(27)23(18)21-14-20(30-31-21)15-8-10-16(26)11-9-15/h2-12,14,22H,13H2,1H3,(H,29,32)(H,30,31)/t22-/m1/s1
InChIKeyYRICEFIRILVGGZ-JOCHJYFZSA-N
MW478.91 g/mol
LogP4.45
Rot. Bonds7

About methyl (2R)-2-[[2-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-3-fluorobenzoyl]amino]-3-pyridin-2-ylpropanoate

methyl (2R)-2-[[2-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-3-fluorobenzoyl]amino]-3-pyridin-2-ylpropanoate (PubChem CID 140879462) has the molecular formula C25H20ClFN4O3 and a molecular weight of 478.91 g/mol. Its IUPAC name is methyl (2R)-2-[[2-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-3-fluorobenzoyl]amino]-3-pyridin-2-ylpropanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[[2-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-3-fluorobenzoyl]amino]-3-pyridin-2-ylpropanoate
PubChem CID140879462
Molecular FormulaC25H20ClFN4O3
Molecular Weight478.91 g/mol
Exact Mass478.12
IUPAC Namemethyl (2R)-2-[[2-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-3-fluorobenzoyl]amino]-3-pyridin-2-ylpropanoate
SMILESCOC(=O)[C@@H](Cc1ccccn1)NC(=O)c1cccc(F)c1-c1cc(-c2ccc(Cl)cc2)n[nH]1
InChIInChI=1S/C25H20ClFN4O3/c1-34-25(33)22(13-17-5-2-3-12-28-17)29-24(32)18-6-4-7-19(27)23(18)21-14-20(30-31-21)15-8-10-16(26)11-9-15/h2-12,14,22H,13H2,1H3,(H,29,32)(H,30,31)/t22-/m1/s1
InChIKeyYRICEFIRILVGGZ-JOCHJYFZSA-N
XLogP4.45
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.91
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-3-fluoro-N-[(2R)-3-hydroxy-3-methyl-1-pyridin-2-ylbutan-2-yl]benzamide
CID 134608074
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
3-fluoro-2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-N-(4-hydroxy-1-pyridin-2-ylbutan-2-yl)benzamide
CID 135138691
3-fluoro-2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-N-[(2R)-4-hydroxy-1-pyridin-2-ylbutan-2-yl]benzamide
CID 135137981
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
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-fluoro-3-formylphenyl)-1H-pyrazol-5-yl]-N-(1-hydroxy-3-pyridin-2-ylpropan-2-yl)benzamide
CID 175135041
2-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-N-[(2S)-1,3-dihydroxy-3-pyridin-2-ylbutan-2-yl]-3-fluorobenzamide
CID 135138388
2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-3-(hydroxymethyl)-N-[(2R)-1-hydroxy-3-pyridin-2-ylpropan-2-yl]benzamide
CID 135138289
3-chloro-N-[(3S)-3-fluoro-4-hydroxy-1-pyridin-2-ylbutan-2-yl]-2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]benzamide
CID 145217801

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[[2-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-3-fluorobenzoyl]amino]-3-pyridin-2-ylpropanoate?
The IUPAC name of methyl (2R)-2-[[2-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-3-fluorobenzoyl]amino]-3-pyridin-2-ylpropanoate (CID 140879462) is methyl (2R)-2-[[2-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-3-fluorobenzoyl]amino]-3-pyridin-2-ylpropanoate.
What is the SMILES notation for methyl (2R)-2-[[2-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-3-fluorobenzoyl]amino]-3-pyridin-2-ylpropanoate?
The canonical SMILES for methyl (2R)-2-[[2-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-3-fluorobenzoyl]amino]-3-pyridin-2-ylpropanoate is COC(=O)[C@@H](Cc1ccccn1)NC(=O)c1cccc(F)c1-c1cc(-c2ccc(Cl)cc2)n[nH]1.
What is the InChIKey of methyl (2R)-2-[[2-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-3-fluorobenzoyl]amino]-3-pyridin-2-ylpropanoate?
The InChIKey is YRICEFIRILVGGZ-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H20ClFN4O3/c1-34-25(33)22(13-17-5-2-3-12-28-17)29-24(32)18-6-4-7-19(27)23(18)21-14-20(30-31-21)15-8-10-16(26)11-9-15/h2-12,14,22H,13H2,1H3,(H,29,32)(H,30,31)/t22-/m1/s1.
What are the key properties of methyl (2R)-2-[[2-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-3-fluorobenzoyl]amino]-3-pyridin-2-ylpropanoate?
methyl (2R)-2-[[2-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-3-fluorobenzoyl]amino]-3-pyridin-2-ylpropanoate has a molecular weight of 478.91 g/mol, XLogP of 4.45, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[[2-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-3-fluorobenzoyl]amino]-3-pyridin-2-ylpropanoate is sourced from PubChem (CID 140879462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).