2-[3-[1-(2-chloro-5-fluorophenyl)-7-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-3-oxo-1,2-dihydroisoindol-5-yl]-4-pyridinyl]acetic acid

C29H17ClF5N3O4 — CID 166821733

IUPAC2-[3-[1-(2-chloro-5-fluorophenyl)-7-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-3-oxo-1,2-dihydroisoindol-5-yl]-4-pyridinyl]acetic acid
SMILESO=C(O)Cc1ccncc1-c1cc(NC(=O)c2cc(F)cc(C(F)(F)F)c2)c2c(c1)C(=O)NC2c1cc(F)ccc1Cl
InChIInChI=1S/C29H17ClF5N3O4/c30-22-2-1-17(31)11-19(22)26-25-20(28(42)38-26)7-14(21-12-36-4-3-13(21)9-24(39)40)8-23(25)37-27(41)15-5-16(29(33,34)35)10-18(32)6-15/h1-8,10-12,26H,9H2,(H,37,41)(H,38,42)(H,39,40)
InChIKeyASLPKFKWCFRHOT-UHFFFAOYSA-N
MW601.92 g/mol
LogP6.41
Rot. Bonds6

About 2-[3-[1-(2-chloro-5-fluorophenyl)-7-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-3-oxo-1,2-dihydroisoindol-5-yl]-4-pyridinyl]acetic acid

2-[3-[1-(2-chloro-5-fluorophenyl)-7-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-3-oxo-1,2-dihydroisoindol-5-yl]-4-pyridinyl]acetic acid (PubChem CID 166821733) has the molecular formula C29H17ClF5N3O4 and a molecular weight of 601.92 g/mol. Its IUPAC name is 2-[3-[1-(2-chloro-5-fluorophenyl)-7-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-3-oxo-1,2-dihydroisoindol-5-yl]-4-pyridinyl]acetic acid.

Molecular Properties

Compound Name2-[3-[1-(2-chloro-5-fluorophenyl)-7-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-3-oxo-1,2-dihydroisoindol-5-yl]-4-pyridinyl]acetic acid
PubChem CID166821733
Molecular FormulaC29H17ClF5N3O4
Molecular Weight601.92 g/mol
Exact Mass601.08
IUPAC Name2-[3-[1-(2-chloro-5-fluorophenyl)-7-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-3-oxo-1,2-dihydroisoindol-5-yl]-4-pyridinyl]acetic acid
SMILESO=C(O)Cc1ccncc1-c1cc(NC(=O)c2cc(F)cc(C(F)(F)F)c2)c2c(c1)C(=O)NC2c1cc(F)ccc1Cl
InChIInChI=1S/C29H17ClF5N3O4/c30-22-2-1-17(31)11-19(22)26-25-20(28(42)38-26)7-14(21-12-36-4-3-13(21)9-24(39)40)8-23(25)37-27(41)15-5-16(29(33,34)35)10-18(32)6-15/h1-8,10-12,26H,9H2,(H,37,41)(H,38,42)(H,39,40)
InChIKeyASLPKFKWCFRHOT-UHFFFAOYSA-N
XLogP6.41
TPSA108.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.92
LogP ≤ 56.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-(2-chloro-5-fluorophenyl)-6-(3-methyl-4-pyridinyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 166822732
N-[3-(2-chloro-5-fluorophenyl)-6-(3-methoxy-4-pyridinyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 166821735
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-[(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-[3-(2-chloro-5-fluorophenyl)-1-oxo-6-pyrazolo[1,5-a]pyrimidin-3-yl-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 176619123
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-[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
N-[3-(2-chloro-5-fluorophenyl)-1-oxo-6-(2-pyridin-3-ylethynyl)-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 166822595
N-[3-(2-chloro-5-fluorophenyl)-1-oxo-6-(pyridin-4-ylsulfonylmethyl)-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 166821860
N-[(3R)-3-(2-chloro-5-fluorophenyl)-1-oxo-6-(1,3-thiazol-4-yl)-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 166822746
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-[(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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[1-(2-chloro-5-fluorophenyl)-7-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-3-oxo-1,2-dihydroisoindol-5-yl]-4-pyridinyl]acetic acid?
The IUPAC name of 2-[3-[1-(2-chloro-5-fluorophenyl)-7-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-3-oxo-1,2-dihydroisoindol-5-yl]-4-pyridinyl]acetic acid (CID 166821733) is 2-[3-[1-(2-chloro-5-fluorophenyl)-7-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-3-oxo-1,2-dihydroisoindol-5-yl]-4-pyridinyl]acetic acid.
What is the SMILES notation for 2-[3-[1-(2-chloro-5-fluorophenyl)-7-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-3-oxo-1,2-dihydroisoindol-5-yl]-4-pyridinyl]acetic acid?
The canonical SMILES for 2-[3-[1-(2-chloro-5-fluorophenyl)-7-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-3-oxo-1,2-dihydroisoindol-5-yl]-4-pyridinyl]acetic acid is O=C(O)Cc1ccncc1-c1cc(NC(=O)c2cc(F)cc(C(F)(F)F)c2)c2c(c1)C(=O)NC2c1cc(F)ccc1Cl.
What is the InChIKey of 2-[3-[1-(2-chloro-5-fluorophenyl)-7-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-3-oxo-1,2-dihydroisoindol-5-yl]-4-pyridinyl]acetic acid?
The InChIKey is ASLPKFKWCFRHOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H17ClF5N3O4/c30-22-2-1-17(31)11-19(22)26-25-20(28(42)38-26)7-14(21-12-36-4-3-13(21)9-24(39)40)8-23(25)37-27(41)15-5-16(29(33,34)35)10-18(32)6-15/h1-8,10-12,26H,9H2,(H,37,41)(H,38,42)(H,39,40).
What are the key properties of 2-[3-[1-(2-chloro-5-fluorophenyl)-7-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-3-oxo-1,2-dihydroisoindol-5-yl]-4-pyridinyl]acetic acid?
2-[3-[1-(2-chloro-5-fluorophenyl)-7-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-3-oxo-1,2-dihydroisoindol-5-yl]-4-pyridinyl]acetic acid has a molecular weight of 601.92 g/mol, XLogP of 6.41, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[1-(2-chloro-5-fluorophenyl)-7-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-3-oxo-1,2-dihydroisoindol-5-yl]-4-pyridinyl]acetic acid is sourced from PubChem (CID 166821733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).