N-[3-(2-chloro-5-fluorophenyl)-1-oxo-6-([1,2,4]triazolo[4,3-a]pyridin-7-yl)-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide

C28H15ClF5N5O2 — CID 166822195

IUPACN-[3-(2-chloro-5-fluorophenyl)-1-oxo-6-([1,2,4]triazolo[4,3-a]pyridin-7-yl)-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
SMILESO=C(Nc1cc(-c2ccn3cnnc3c2)cc2c1C(c1cc(F)ccc1Cl)NC2=O)c1cc(F)cc(C(F)(F)F)c1
InChIInChI=1S/C28H15ClF5N5O2/c29-21-2-1-17(30)11-19(21)25-24-20(27(41)37-25)7-14(13-3-4-39-12-35-38-23(39)9-13)8-22(24)36-26(40)15-5-16(28(32,33)34)10-18(31)6-15/h1-12,25H,(H,36,40)(H,37,41)
InChIKeyPPEKPIWFWFYLLB-UHFFFAOYSA-N
MW583.90 g/mol
LogP6.43
Rot. Bonds4

About N-[3-(2-chloro-5-fluorophenyl)-1-oxo-6-([1,2,4]triazolo[4,3-a]pyridin-7-yl)-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide

N-[3-(2-chloro-5-fluorophenyl)-1-oxo-6-([1,2,4]triazolo[4,3-a]pyridin-7-yl)-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide (PubChem CID 166822195) has the molecular formula C28H15ClF5N5O2 and a molecular weight of 583.90 g/mol. Its IUPAC name is N-[3-(2-chloro-5-fluorophenyl)-1-oxo-6-([1,2,4]triazolo[4,3-a]pyridin-7-yl)-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-(2-chloro-5-fluorophenyl)-1-oxo-6-([1,2,4]triazolo[4,3-a]pyridin-7-yl)-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
PubChem CID166822195
Molecular FormulaC28H15ClF5N5O2
Molecular Weight583.90 g/mol
Exact Mass583.08
IUPAC NameN-[3-(2-chloro-5-fluorophenyl)-1-oxo-6-([1,2,4]triazolo[4,3-a]pyridin-7-yl)-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
SMILESO=C(Nc1cc(-c2ccn3cnnc3c2)cc2c1C(c1cc(F)ccc1Cl)NC2=O)c1cc(F)cc(C(F)(F)F)c1
InChIInChI=1S/C28H15ClF5N5O2/c29-21-2-1-17(30)11-19(21)25-24-20(27(41)37-25)7-14(13-3-4-39-12-35-38-23(39)9-13)8-22(24)36-26(40)15-5-16(28(32,33)34)10-18(31)6-15/h1-12,25H,(H,36,40)(H,37,41)
InChIKeyPPEKPIWFWFYLLB-UHFFFAOYSA-N
XLogP6.43
TPSA88.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.90
LogP ≤ 56.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[3-(2-chloro-5-fluorophenyl)-1-oxo-6-([1,2,4]triazolo[4,3-a]pyridin-7-yl)-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide with MolForge

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Related Compounds

N-[3-(2-chloro-5-fluorophenyl)-6-imidazo[1,2-a]pyridin-7-yl-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 166821779
N-[(3R)-3-(2-chloro-5-fluorophenyl)-6-(1-methyl-2-oxo-4-pyridinyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 166821906
N-[(3S)-6-(2-aminopyrimidin-5-yl)-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 166821663
N-[(3R)-3-(2-chloro-5-fluorophenyl)-6-imidazo[1,2-b]pyridazin-6-yl-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 166821763
N-[3-(2-chloro-5-fluorophenyl)-6-(1,2-oxazol-4-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 176619684
N-[(3S)-3-(2-chloro-5-fluorophenyl)-1-oxo-6-pyridin-3-yl-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 176619084
N-[3-(2-chloro-5-fluorophenyl)-6-[(4-methyl-1,2,4-triazol-3-yl)amino]-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 166822743
N-[(3S)-3-(2-chloro-5-fluorophenyl)-6-[1-(difluoromethyl)pyrazol-4-yl]-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 166822080
N-[3-(2-chloro-5-fluorophenyl)-1-oxo-6-(6-oxo-1-propan-2-yl-3-pyridinyl)-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 176620082
N-[3-(2-chloro-5-fluorophenyl)-1-oxo-6-([1,2,4]triazolo[5,1-f][1,2,4]triazin-6-yl)-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 176619574
N-[(3R)-3-(2-chloro-5-fluorophenyl)-1-oxo-6-quinolin-6-yl-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 176619138
N-[3-(2-chloro-5-fluorophenyl)-6-(8-fluoro-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 176620159

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-chloro-5-fluorophenyl)-1-oxo-6-([1,2,4]triazolo[4,3-a]pyridin-7-yl)-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide?
The IUPAC name of N-[3-(2-chloro-5-fluorophenyl)-1-oxo-6-([1,2,4]triazolo[4,3-a]pyridin-7-yl)-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide (CID 166822195) is N-[3-(2-chloro-5-fluorophenyl)-1-oxo-6-([1,2,4]triazolo[4,3-a]pyridin-7-yl)-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[3-(2-chloro-5-fluorophenyl)-1-oxo-6-([1,2,4]triazolo[4,3-a]pyridin-7-yl)-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-(2-chloro-5-fluorophenyl)-1-oxo-6-([1,2,4]triazolo[4,3-a]pyridin-7-yl)-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide is O=C(Nc1cc(-c2ccn3cnnc3c2)cc2c1C(c1cc(F)ccc1Cl)NC2=O)c1cc(F)cc(C(F)(F)F)c1.
What is the InChIKey of N-[3-(2-chloro-5-fluorophenyl)-1-oxo-6-([1,2,4]triazolo[4,3-a]pyridin-7-yl)-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide?
The InChIKey is PPEKPIWFWFYLLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H15ClF5N5O2/c29-21-2-1-17(30)11-19(21)25-24-20(27(41)37-25)7-14(13-3-4-39-12-35-38-23(39)9-13)8-22(24)36-26(40)15-5-16(28(32,33)34)10-18(31)6-15/h1-12,25H,(H,36,40)(H,37,41).
What are the key properties of N-[3-(2-chloro-5-fluorophenyl)-1-oxo-6-([1,2,4]triazolo[4,3-a]pyridin-7-yl)-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide?
N-[3-(2-chloro-5-fluorophenyl)-1-oxo-6-([1,2,4]triazolo[4,3-a]pyridin-7-yl)-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide has a molecular weight of 583.90 g/mol, XLogP of 6.43, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-chloro-5-fluorophenyl)-1-oxo-6-([1,2,4]triazolo[4,3-a]pyridin-7-yl)-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 166822195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).