2-[[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]isoindole-1,3-dione;2-[(2,5-dichloro-4-pyridinyl)methyl]isoindole-1,3-dione

C33H18Cl3F3N6O4 — CID 157363958

IUPAC2-[[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]isoindole-1,3-dione;2-[(2,5-dichloro-4-pyridinyl)methyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1Cc1cc(-c2cnc(C(F)(F)F)nc2)ncc1Cl.O=C1c2ccccc2C(=O)N1Cc1cc(Cl)ncc1Cl
InChIInChI=1S/C19H10ClF3N4O2.C14H8Cl2N2O2/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;15-11-6-17-12(16)5-8(11)7-18-13(19)9-3-1-2-4-10(9)14(18)20/h1-8H,9H2;1-6H,7H2
InChIKeyBIYQQKUZRZSQQS-UHFFFAOYSA-N
MW725.90 g/mol
LogP7.19
Rot. Bonds5

About 2-[[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]isoindole-1,3-dione;2-[(2,5-dichloro-4-pyridinyl)methyl]isoindole-1,3-dione

2-[[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]isoindole-1,3-dione;2-[(2,5-dichloro-4-pyridinyl)methyl]isoindole-1,3-dione (PubChem CID 157363958) has the molecular formula C33H18Cl3F3N6O4 and a molecular weight of 725.90 g/mol. Its IUPAC name is 2-[[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]isoindole-1,3-dione;2-[(2,5-dichloro-4-pyridinyl)methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]isoindole-1,3-dione;2-[(2,5-dichloro-4-pyridinyl)methyl]isoindole-1,3-dione
PubChem CID157363958
Molecular FormulaC33H18Cl3F3N6O4
Molecular Weight725.90 g/mol
Exact Mass724.04
IUPAC Name2-[[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]isoindole-1,3-dione;2-[(2,5-dichloro-4-pyridinyl)methyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1Cc1cc(-c2cnc(C(F)(F)F)nc2)ncc1Cl.O=C1c2ccccc2C(=O)N1Cc1cc(Cl)ncc1Cl
InChIInChI=1S/C19H10ClF3N4O2.C14H8Cl2N2O2/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;15-11-6-17-12(16)5-8(11)7-18-13(19)9-3-1-2-4-10(9)14(18)20/h1-8H,9H2;1-6H,7H2
InChIKeyBIYQQKUZRZSQQS-UHFFFAOYSA-N
XLogP7.19
TPSA126.32 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500725.90
LogP ≤ 57.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 2-[[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]isoindole-1,3-dione;2-[(2,5-dichloro-4-pyridinyl)methyl]isoindole-1,3-dione with MolForge

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Related Compounds

[(1S,2R,4R)-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]-(3-fluoro-2-pyrimidin-2-ylphenyl)methanone
CID 118868077
4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]-5-chloroimidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)pyridin-2-yl]benzamide
CID 90282940
4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]-5-chloroimidazo[1,5-a]pyrazin-1-yl]-3-chloro-N-[4-(trifluoromethyl)pyridin-2-yl]benzamide
CID 90282975
[2-(3-Chloro-2-pyridinyl)-3-fluorophenyl]-[2-(4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone
CID 67116221
((1S,2R,4R)-2-((3-chloro-5-(trifluoromethyl)pyridin-2-yl)amino)-7-azabicyclo[2.2.1]heptan-7-yl)(2-(pyrimidin-2-yl)phenyl)methanone
CID 118882359
((1S,2R,4R)-2-((3-chloro-5-(trifluoromethyl)pyridin-2-yl)amino)-7-azabicyclo[2.2.1]heptan-7-yl)(3-fluoro-2-(pyrimidin-2-yl)phenyl)methanone
CID 118882379
[4-[[2-(4-Chlorophenyl)-6-(2,6-difluorophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]-pyridin-4-ylmethanone
CID 121309782
US10023557, Example 153
CID 124181891
4-[1-(5-Chloro-2-fluorobenzoyl)-4-piperidinyl]-5-(2-methylphenyl)-2-(3-pyridinyl)pyrimidine
CID 42371402
1-{[6-(4-Chloro-2-methylphenyl)-2-(4-chlorophenyl)imidazo[1,2-A]pyridin-3-YL]methyl}-4-(3-fluorobenzoyl)piperazine
CID 83276239
2-[4-[4-[5-(2-Chloro-6-fluorophenyl)pyrimidin-2-yl]piperazin-1-yl]butyl]isoindole-1,3-dione
CID 13365955
[4-[6-(6-Chloroimidazo[1,2-a]pyridin-2-yl)pyridazin-3-yl]piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 57686893

Frequently Asked Questions

What is the IUPAC name of 2-[[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]isoindole-1,3-dione;2-[(2,5-dichloro-4-pyridinyl)methyl]isoindole-1,3-dione?
The IUPAC name of 2-[[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]isoindole-1,3-dione;2-[(2,5-dichloro-4-pyridinyl)methyl]isoindole-1,3-dione (CID 157363958) is 2-[[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]isoindole-1,3-dione;2-[(2,5-dichloro-4-pyridinyl)methyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]isoindole-1,3-dione;2-[(2,5-dichloro-4-pyridinyl)methyl]isoindole-1,3-dione?
The canonical SMILES for 2-[[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]isoindole-1,3-dione;2-[(2,5-dichloro-4-pyridinyl)methyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1Cc1cc(-c2cnc(C(F)(F)F)nc2)ncc1Cl.O=C1c2ccccc2C(=O)N1Cc1cc(Cl)ncc1Cl.
What is the InChIKey of 2-[[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]isoindole-1,3-dione;2-[(2,5-dichloro-4-pyridinyl)methyl]isoindole-1,3-dione?
The InChIKey is BIYQQKUZRZSQQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H10ClF3N4O2.C14H8Cl2N2O2/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;15-11-6-17-12(16)5-8(11)7-18-13(19)9-3-1-2-4-10(9)14(18)20/h1-8H,9H2;1-6H,7H2.
What are the key properties of 2-[[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]isoindole-1,3-dione;2-[(2,5-dichloro-4-pyridinyl)methyl]isoindole-1,3-dione?
2-[[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]isoindole-1,3-dione;2-[(2,5-dichloro-4-pyridinyl)methyl]isoindole-1,3-dione has a molecular weight of 725.90 g/mol, XLogP of 7.19, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]isoindole-1,3-dione;2-[(2,5-dichloro-4-pyridinyl)methyl]isoindole-1,3-dione is sourced from PubChem (CID 157363958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).