2-[6-(5-cyclopropyltriazol-1-yl)-2-pyridinyl]-3H-isoindol-1-one;2-[4-(4-cyclopropyl-1,2,4-triazol-3-yl)pyrimidin-2-yl]-3H-isoindol-1-one;2-[6-(triazol-1-yl)-2-pyridinyl]-3H-isoindol-1-one

C50H40N16O3 — CID 158421569

IUPAC2-[6-(5-cyclopropyltriazol-1-yl)-2-pyridinyl]-3H-isoindol-1-one;2-[4-(4-cyclopropyl-1,2,4-triazol-3-yl)pyrimidin-2-yl]-3H-isoindol-1-one;2-[6-(triazol-1-yl)-2-pyridinyl]-3H-isoindol-1-one
SMILESO=C1c2ccccc2CN1c1cccc(-n2ccnn2)n1.O=C1c2ccccc2CN1c1cccc(-n2nncc2C2CC2)n1.O=C1c2ccccc2CN1c1nccc(-c2nncn2C2CC2)n1
InChIInChI=1S/C18H15N5O.C17H14N6O.C15H11N5O/c24-18-14-5-2-1-4-13(14)11-22(18)16-6-3-7-17(20-16)23-15(10-19-21-23)12-8-9-12;24-16-13-4-2-1-3-11(13)9-22(16)17-18-8-7-14(20-17)15-21-19-10-23(15)12-5-6-12;21-15-12-5-2-1-4-11(12)10-19(15)13-6-3-7-14(17-13)20-9-8-16-18-20/h1-7,10,12H,8-9,11H2;1-4,7-8,10,12H,5-6,9H2;1-9H,10H2
InChIKeyHANZRVZEHHQCHQ-UHFFFAOYSA-N
MW912.98 g/mol
LogP6.75
Rot. Bonds8

About 2-[6-(5-cyclopropyltriazol-1-yl)-2-pyridinyl]-3H-isoindol-1-one;2-[4-(4-cyclopropyl-1,2,4-triazol-3-yl)pyrimidin-2-yl]-3H-isoindol-1-one;2-[6-(triazol-1-yl)-2-pyridinyl]-3H-isoindol-1-one

2-[6-(5-cyclopropyltriazol-1-yl)-2-pyridinyl]-3H-isoindol-1-one;2-[4-(4-cyclopropyl-1,2,4-triazol-3-yl)pyrimidin-2-yl]-3H-isoindol-1-one;2-[6-(triazol-1-yl)-2-pyridinyl]-3H-isoindol-1-one (PubChem CID 158421569) has the molecular formula C50H40N16O3 and a molecular weight of 912.98 g/mol. Its IUPAC name is 2-[6-(5-cyclopropyltriazol-1-yl)-2-pyridinyl]-3H-isoindol-1-one;2-[4-(4-cyclopropyl-1,2,4-triazol-3-yl)pyrimidin-2-yl]-3H-isoindol-1-one;2-[6-(triazol-1-yl)-2-pyridinyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[6-(5-cyclopropyltriazol-1-yl)-2-pyridinyl]-3H-isoindol-1-one;2-[4-(4-cyclopropyl-1,2,4-triazol-3-yl)pyrimidin-2-yl]-3H-isoindol-1-one;2-[6-(triazol-1-yl)-2-pyridinyl]-3H-isoindol-1-one
PubChem CID158421569
Molecular FormulaC50H40N16O3
Molecular Weight912.98 g/mol
Exact Mass912.35
IUPAC Name2-[6-(5-cyclopropyltriazol-1-yl)-2-pyridinyl]-3H-isoindol-1-one;2-[4-(4-cyclopropyl-1,2,4-triazol-3-yl)pyrimidin-2-yl]-3H-isoindol-1-one;2-[6-(triazol-1-yl)-2-pyridinyl]-3H-isoindol-1-one
SMILESO=C1c2ccccc2CN1c1cccc(-n2ccnn2)n1.O=C1c2ccccc2CN1c1cccc(-n2nncc2C2CC2)n1.O=C1c2ccccc2CN1c1nccc(-c2nncn2C2CC2)n1
InChIInChI=1S/C18H15N5O.C17H14N6O.C15H11N5O/c24-18-14-5-2-1-4-13(14)11-22(18)16-6-3-7-17(20-16)23-15(10-19-21-23)12-8-9-12;24-16-13-4-2-1-3-11(13)9-22(16)17-18-8-7-14(20-17)15-21-19-10-23(15)12-5-6-12;21-15-12-5-2-1-4-11(12)10-19(15)13-6-3-7-14(17-13)20-9-8-16-18-20/h1-7,10,12H,8-9,11H2;1-4,7-8,10,12H,5-6,9H2;1-9H,10H2
InChIKeyHANZRVZEHHQCHQ-UHFFFAOYSA-N
XLogP6.75
TPSA204.62 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds8
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500912.98
LogP ≤ 56.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Analyze 2-[6-(5-cyclopropyltriazol-1-yl)-2-pyridinyl]-3H-isoindol-1-one;2-[4-(4-cyclopropyl-1,2,4-triazol-3-yl)pyrimidin-2-yl]-3H-isoindol-1-one;2-[6-(triazol-1-yl)-2-pyridinyl]-3H-isoindol-1-one with MolForge

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Related Compounds

US10787435, Example 005
CID 135307375
N-(6-(1-(1-(2-aminoacetyl)piperidin-4-yl)-2-cyclopropyl-4-(4-fluorophenyl)-1H-imidazol-5-yl)imidazo[1,2-b]pyridazin-2-yl)-3-(pyridin-3-yl)benzamide
CID 90246264
4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(5-cyclopropyl-1-methylpyrazol-3-yl)benzamide
CID 90283622
2-fluoro-N-(6-(1-(1-(4-fluorobenzoyl)piperidin-4-yl)-4-(4-fluorophenyl)-1H-imidazol-5-yl)imidazo[1,2-b]pyridazin-2-yl)isonicotinamide
CID 118538641
N-(6-(2-cyclopropyl-4-(4-fluorophenyl)-1-(piperidin-4-yl)-1H-imidazol-5-yl)imidazo[1,2-b]pyridazin-2-yl)-3-(pyridin-3-yl)benzamide
CID 118538730
N-(6-(2-cyclopropyl-4-(4-fluorophenyl)-1-(1-(pyridin-4-ylcarbamoyl)piperidin-4-yl)-1H-imidazol-5-yl)imidazo[1,2-b]pyridazin-2-yl)-2-fluoroisonicotinamide
CID 118538771
N-(6-(1-(1-(2-cyanoethyl)piperidin-4-yl)-2-cyclopropyl-4-(4-fluorophenyl)-1H-imidazol-5-yl)imidazo[1,2-b]pyridazin-2-yl)-3-(pyridin-3-yl)benzamide
CID 136214281
2-[(1S)-1-cyclopropylethyl]-7-methyl-5-[3-(1-methylpyrazol-4-yl)imidazo[1,2-b]pyridazin-6-yl]-3H-isoindol-1-one
CID 162652440
(4-Methylpiperazin-1-yl)-[4-[2-[3-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]piperidin-1-yl]pyrimidin-5-yl]phenyl]methanone
CID 118364764
N-(6-(2-cyclopropyl-4-(4-fluorophenyl)-1-(1-((1-methyl-1H-pyrazol-5-yl)methyl)piperidin-4-yl)-1H-imidazol-5-yl)imidazo[1,2-b] pyridazin-2-yl)-2-fluoroisonicotinamide
CID 118538683
5-(4-cyclopropylimidazol-1-yl)-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-isoindol-1-one
CID 137435676
6-(1-cyclopropyl-1H-pyrazol-4-yl)-2-(6-(4-cyclopropyl-4H-1,2,4-triazol-3-yl)pyridin-2-yl)isoindolin-1-one
CID 135351014

Frequently Asked Questions

What is the IUPAC name of 2-[6-(5-cyclopropyltriazol-1-yl)-2-pyridinyl]-3H-isoindol-1-one;2-[4-(4-cyclopropyl-1,2,4-triazol-3-yl)pyrimidin-2-yl]-3H-isoindol-1-one;2-[6-(triazol-1-yl)-2-pyridinyl]-3H-isoindol-1-one?
The IUPAC name of 2-[6-(5-cyclopropyltriazol-1-yl)-2-pyridinyl]-3H-isoindol-1-one;2-[4-(4-cyclopropyl-1,2,4-triazol-3-yl)pyrimidin-2-yl]-3H-isoindol-1-one;2-[6-(triazol-1-yl)-2-pyridinyl]-3H-isoindol-1-one (CID 158421569) is 2-[6-(5-cyclopropyltriazol-1-yl)-2-pyridinyl]-3H-isoindol-1-one;2-[4-(4-cyclopropyl-1,2,4-triazol-3-yl)pyrimidin-2-yl]-3H-isoindol-1-one;2-[6-(triazol-1-yl)-2-pyridinyl]-3H-isoindol-1-one.
What is the SMILES notation for 2-[6-(5-cyclopropyltriazol-1-yl)-2-pyridinyl]-3H-isoindol-1-one;2-[4-(4-cyclopropyl-1,2,4-triazol-3-yl)pyrimidin-2-yl]-3H-isoindol-1-one;2-[6-(triazol-1-yl)-2-pyridinyl]-3H-isoindol-1-one?
The canonical SMILES for 2-[6-(5-cyclopropyltriazol-1-yl)-2-pyridinyl]-3H-isoindol-1-one;2-[4-(4-cyclopropyl-1,2,4-triazol-3-yl)pyrimidin-2-yl]-3H-isoindol-1-one;2-[6-(triazol-1-yl)-2-pyridinyl]-3H-isoindol-1-one is O=C1c2ccccc2CN1c1cccc(-n2ccnn2)n1.O=C1c2ccccc2CN1c1cccc(-n2nncc2C2CC2)n1.O=C1c2ccccc2CN1c1nccc(-c2nncn2C2CC2)n1.
What is the InChIKey of 2-[6-(5-cyclopropyltriazol-1-yl)-2-pyridinyl]-3H-isoindol-1-one;2-[4-(4-cyclopropyl-1,2,4-triazol-3-yl)pyrimidin-2-yl]-3H-isoindol-1-one;2-[6-(triazol-1-yl)-2-pyridinyl]-3H-isoindol-1-one?
The InChIKey is HANZRVZEHHQCHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N5O.C17H14N6O.C15H11N5O/c24-18-14-5-2-1-4-13(14)11-22(18)16-6-3-7-17(20-16)23-15(10-19-21-23)12-8-9-12;24-16-13-4-2-1-3-11(13)9-22(16)17-18-8-7-14(20-17)15-21-19-10-23(15)12-5-6-12;21-15-12-5-2-1-4-11(12)10-19(15)13-6-3-7-14(17-13)20-9-8-16-18-20/h1-7,10,12H,8-9,11H2;1-4,7-8,10,12H,5-6,9H2;1-9H,10H2.
What are the key properties of 2-[6-(5-cyclopropyltriazol-1-yl)-2-pyridinyl]-3H-isoindol-1-one;2-[4-(4-cyclopropyl-1,2,4-triazol-3-yl)pyrimidin-2-yl]-3H-isoindol-1-one;2-[6-(triazol-1-yl)-2-pyridinyl]-3H-isoindol-1-one?
2-[6-(5-cyclopropyltriazol-1-yl)-2-pyridinyl]-3H-isoindol-1-one;2-[4-(4-cyclopropyl-1,2,4-triazol-3-yl)pyrimidin-2-yl]-3H-isoindol-1-one;2-[6-(triazol-1-yl)-2-pyridinyl]-3H-isoindol-1-one has a molecular weight of 912.98 g/mol, XLogP of 6.75, 8 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(5-cyclopropyltriazol-1-yl)-2-pyridinyl]-3H-isoindol-1-one;2-[4-(4-cyclopropyl-1,2,4-triazol-3-yl)pyrimidin-2-yl]-3H-isoindol-1-one;2-[6-(triazol-1-yl)-2-pyridinyl]-3H-isoindol-1-one is sourced from PubChem (CID 158421569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).