2-[[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-3-hydroxy-3H-isoindol-1-one

C19H12ClF3N4O2 — CID 123859188

IUPAC2-[[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-3-hydroxy-3H-isoindol-1-one
SMILESO=C1c2ccccc2C(O)N1Cc1cc(-c2cnc(C(F)(F)F)nc2)ncc1Cl
InChIInChI=1S/C19H12ClF3N4O2/c20-14-8-24-15(11-6-25-18(26-7-11)19(21,22)23)5-10(14)9-27-16(28)12-3-1-2-4-13(12)17(27)29/h1-8,16,28H,9H2
InChIKeyRDPZLBNDABCHMM-UHFFFAOYSA-N
MW420.78 g/mol
LogP3.86
Rot. Bonds3

About 2-[[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-3-hydroxy-3H-isoindol-1-one

2-[[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-3-hydroxy-3H-isoindol-1-one (PubChem CID 123859188) has the molecular formula C19H12ClF3N4O2 and a molecular weight of 420.78 g/mol. Its IUPAC name is 2-[[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-3-hydroxy-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-3-hydroxy-3H-isoindol-1-one
PubChem CID123859188
Molecular FormulaC19H12ClF3N4O2
Molecular Weight420.78 g/mol
Exact Mass420.06
IUPAC Name2-[[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-3-hydroxy-3H-isoindol-1-one
SMILESO=C1c2ccccc2C(O)N1Cc1cc(-c2cnc(C(F)(F)F)nc2)ncc1Cl
InChIInChI=1S/C19H12ClF3N4O2/c20-14-8-24-15(11-6-25-18(26-7-11)19(21,22)23)5-10(14)9-27-16(28)12-3-1-2-4-13(12)17(27)29/h1-8,16,28H,9H2
InChIKeyRDPZLBNDABCHMM-UHFFFAOYSA-N
XLogP3.86
TPSA79.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.78
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-3-hydroxy-3H-isoindol-1-one with MolForge

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Related Compounds

(3R)-3-(4-chlorophenyl)-2-[(5-chloropyridin-2-yl)methyl]-6-[1-hydroxy-1-(pyrimidin-5-yl)ethyl]-3-methoxy-2,3-dihydro-1H-isoindol-1-one
CID 135282722
2-[8-Chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]benzoic acid
CID 2766311
2-(7-chloro-1,8-naphthyridin-2-yl)-5-fluoro-3-hydroxy-3H-isoindol-1-one
CID 21444357
3-hydroxy-2-(1,8-naphthyridin-2-yl)-6-(trifluoromethyl)-3H-isoindol-1-one
CID 21444359
2-(7-Chloro-1,8-naphthyridin-2-yl)-3-hydroxy-5-trifluoromethyl-isoindolin-1-one
CID 22754713
2-(7-Chloro-1,8-naphthyridin-2-yl)-3-hydroxy-6-trifluoromethyl-1-isoindolinone
CID 22754718
2-[(E)-2-[4-[hydroxy-[4-(trifluoromethyl)phenyl]methyl]pyrimidin-5-yl]ethenyl]isoindole-1,3-dione
CID 68898754
2-[2-[4-[Hydroxy-[4-(trifluoromethyl)phenyl]methyl]pyrimidin-5-yl]ethenyl]isoindole-1,3-dione
CID 68898757
2-[1-[1-[(4-Amino-2-methylpyrimidin-5-yl)methyl]-6-chloro-2,3-dihydroindole-3-carbonyl]-4-hydroxypiperidin-4-yl]-5-fluorobenzaldehyde
CID 89295212
2-([2-[2-(trifluoromethyl)pyrimidin-5-yl]pyridin-4-yl]methyl)-2,3-dihydro-1H-isoindole-1,3-dione
CID 118008005
2-([5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]pyridin-4-yl]methyl)-2,3-dihydro-1H-isoindole-1,3-dione
CID 118008444
2-([5-chloro-4-[2-(trifluoromethyl)pyrimidin-5-yl]pyridin-2-yl]methyl)-2,3-dihydro-1H-isoindole-1,3-dione
CID 118008640

Frequently Asked Questions

What is the IUPAC name of 2-[[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-3-hydroxy-3H-isoindol-1-one?
The IUPAC name of 2-[[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-3-hydroxy-3H-isoindol-1-one (CID 123859188) is 2-[[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-3-hydroxy-3H-isoindol-1-one.
What is the SMILES notation for 2-[[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-3-hydroxy-3H-isoindol-1-one?
The canonical SMILES for 2-[[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-3-hydroxy-3H-isoindol-1-one is O=C1c2ccccc2C(O)N1Cc1cc(-c2cnc(C(F)(F)F)nc2)ncc1Cl.
What is the InChIKey of 2-[[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-3-hydroxy-3H-isoindol-1-one?
The InChIKey is RDPZLBNDABCHMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12ClF3N4O2/c20-14-8-24-15(11-6-25-18(26-7-11)19(21,22)23)5-10(14)9-27-16(28)12-3-1-2-4-13(12)17(27)29/h1-8,16,28H,9H2.
What are the key properties of 2-[[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-3-hydroxy-3H-isoindol-1-one?
2-[[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-3-hydroxy-3H-isoindol-1-one has a molecular weight of 420.78 g/mol, XLogP of 3.86, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-3-hydroxy-3H-isoindol-1-one is sourced from PubChem (CID 123859188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).