(3S)-3-[(5-bromo-2-pyridinyl)amino]-2-(5-methyl-2-pyridinyl)-3H-isoindol-1-one

C19H15BrN4O — CID 92661022

IUPAC(3S)-3-[(5-bromo-2-pyridinyl)amino]-2-(5-methyl-2-pyridinyl)-3H-isoindol-1-one
SMILESCc1ccc(N2C(=O)c3ccccc3[C@H]2Nc2ccc(Br)cn2)nc1
InChIInChI=1S/C19H15BrN4O/c1-12-6-9-17(22-10-12)24-18(23-16-8-7-13(20)11-21-16)14-4-2-3-5-15(14)19(24)25/h2-11,18H,1H3,(H,21,23)/t18-/m0/s1
InChIKeyZGYHUOWXXAKSDH-SFHVURJKSA-N
MW395.26 g/mol
LogP4.32
Rot. Bonds3

About (3S)-3-[(5-bromo-2-pyridinyl)amino]-2-(5-methyl-2-pyridinyl)-3H-isoindol-1-one

(3S)-3-[(5-bromo-2-pyridinyl)amino]-2-(5-methyl-2-pyridinyl)-3H-isoindol-1-one (PubChem CID 92661022) has the molecular formula C19H15BrN4O and a molecular weight of 395.26 g/mol. Its IUPAC name is (3S)-3-[(5-bromo-2-pyridinyl)amino]-2-(5-methyl-2-pyridinyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name(3S)-3-[(5-bromo-2-pyridinyl)amino]-2-(5-methyl-2-pyridinyl)-3H-isoindol-1-one
PubChem CID92661022
Molecular FormulaC19H15BrN4O
Molecular Weight395.26 g/mol
Exact Mass394.04
IUPAC Name(3S)-3-[(5-bromo-2-pyridinyl)amino]-2-(5-methyl-2-pyridinyl)-3H-isoindol-1-one
SMILESCc1ccc(N2C(=O)c3ccccc3[C@H]2Nc2ccc(Br)cn2)nc1
InChIInChI=1S/C19H15BrN4O/c1-12-6-9-17(22-10-12)24-18(23-16-8-7-13(20)11-21-16)14-4-2-3-5-15(14)19(24)25/h2-11,18H,1H3,(H,21,23)/t18-/m0/s1
InChIKeyZGYHUOWXXAKSDH-SFHVURJKSA-N
XLogP4.32
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.26
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3S)-3-[(5-bromo-2-pyridinyl)amino]-2-(5-methyl-2-pyridinyl)-3H-isoindol-1-one with MolForge

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Related Compounds

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CID 10999049
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CID 799062
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CID 4436165
4-(2-Cyclohexylaminopyridin-4-yl)-6-(piperazin-1-yl)-2,3-dihydropyrrolo[3,4-c]pyridin-1-one
CID 46901212
N-(5-Bromo-2-pyridinyl)-1-naphthamide
CID 593268
N-(5-bromopyridin-2-yl)-3-(4-oxoquinazolin-3(4H)-yl)propanamide
CID 16426130
N-[(2R)-4-[(5-bromo-2-pyridinyl)amino]-1,4-dioxo-1-piperidin-1-ylbutan-2-yl]-4-[2-(pyrrolidin-1-ylmethyl)phenyl]benzamide
CID 44393197
N-[(2R)-4-[(5-bromo-2-pyridinyl)amino]-1,4-dioxo-1-piperidin-1-ylbutan-2-yl]-4-[2-[(dimethylamino)methyl]phenyl]benzamide
CID 44393410
N-(5-bromopyridin-2-yl)naphthalene-2-carboxamide
CID 792421
2-(1,3-dioxoisoindol-2-yl)-N-(4-methylpyridin-2-yl)propanamide
CID 2878113
2-methyl-N-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]benzamide
CID 4044164
2-bromo-N-[2-[(4-methyl-2-pyridinyl)amino]-2-oxoethyl]benzamide
CID 18106926

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(5-bromo-2-pyridinyl)amino]-2-(5-methyl-2-pyridinyl)-3H-isoindol-1-one?
The IUPAC name of (3S)-3-[(5-bromo-2-pyridinyl)amino]-2-(5-methyl-2-pyridinyl)-3H-isoindol-1-one (CID 92661022) is (3S)-3-[(5-bromo-2-pyridinyl)amino]-2-(5-methyl-2-pyridinyl)-3H-isoindol-1-one.
What is the SMILES notation for (3S)-3-[(5-bromo-2-pyridinyl)amino]-2-(5-methyl-2-pyridinyl)-3H-isoindol-1-one?
The canonical SMILES for (3S)-3-[(5-bromo-2-pyridinyl)amino]-2-(5-methyl-2-pyridinyl)-3H-isoindol-1-one is Cc1ccc(N2C(=O)c3ccccc3[C@H]2Nc2ccc(Br)cn2)nc1.
What is the InChIKey of (3S)-3-[(5-bromo-2-pyridinyl)amino]-2-(5-methyl-2-pyridinyl)-3H-isoindol-1-one?
The InChIKey is ZGYHUOWXXAKSDH-SFHVURJKSA-N. The full InChI is InChI=1S/C19H15BrN4O/c1-12-6-9-17(22-10-12)24-18(23-16-8-7-13(20)11-21-16)14-4-2-3-5-15(14)19(24)25/h2-11,18H,1H3,(H,21,23)/t18-/m0/s1.
What are the key properties of (3S)-3-[(5-bromo-2-pyridinyl)amino]-2-(5-methyl-2-pyridinyl)-3H-isoindol-1-one?
(3S)-3-[(5-bromo-2-pyridinyl)amino]-2-(5-methyl-2-pyridinyl)-3H-isoindol-1-one has a molecular weight of 395.26 g/mol, XLogP of 4.32, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(5-bromo-2-pyridinyl)amino]-2-(5-methyl-2-pyridinyl)-3H-isoindol-1-one is sourced from PubChem (CID 92661022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).