4-[[(2R)-2-(3-bromo-4-methoxyphenyl)-2-hydroxyethyl]amino]-3-(1,2-dihydroimidazo[4,5-f]indazol-6-yl)-1H-pyridin-2-one

C22H19BrN6O3 — CID 135488030

IUPAC4-[[(2R)-2-(3-bromo-4-methoxyphenyl)-2-hydroxyethyl]amino]-3-(1,2-dihydroimidazo[4,5-f]indazol-6-yl)-1H-pyridin-2-one
SMILESCOc1ccc([C@@H](O)CNc2cc[nH]c(=O)c2-c2nc3cc4c[nH][nH]c4cc3n2)cc1Br
InChIInChI=1S/C22H19BrN6O3/c1-32-19-3-2-11(6-13(19)23)18(30)10-25-14-4-5-24-22(31)20(14)21-27-16-7-12-9-26-29-15(12)8-17(16)28-21/h2-9,18,26,29-30H,10H2,1H3,(H2,24,25,31)/t18-/m0/s1
InChIKeyHWHDUVQKEBGERS-SFHVURJKSA-N
MW495.34 g/mol
LogP3.71
Rot. Bonds6

About 4-[[(2R)-2-(3-bromo-4-methoxyphenyl)-2-hydroxyethyl]amino]-3-(1,2-dihydroimidazo[4,5-f]indazol-6-yl)-1H-pyridin-2-one

4-[[(2R)-2-(3-bromo-4-methoxyphenyl)-2-hydroxyethyl]amino]-3-(1,2-dihydroimidazo[4,5-f]indazol-6-yl)-1H-pyridin-2-one (PubChem CID 135488030) has the molecular formula C22H19BrN6O3 and a molecular weight of 495.34 g/mol. Its IUPAC name is 4-[[(2R)-2-(3-bromo-4-methoxyphenyl)-2-hydroxyethyl]amino]-3-(1,2-dihydroimidazo[4,5-f]indazol-6-yl)-1H-pyridin-2-one.

Molecular Properties

Compound Name4-[[(2R)-2-(3-bromo-4-methoxyphenyl)-2-hydroxyethyl]amino]-3-(1,2-dihydroimidazo[4,5-f]indazol-6-yl)-1H-pyridin-2-one
PubChem CID135488030
Molecular FormulaC22H19BrN6O3
Molecular Weight495.34 g/mol
Exact Mass494.07
IUPAC Name4-[[(2R)-2-(3-bromo-4-methoxyphenyl)-2-hydroxyethyl]amino]-3-(1,2-dihydroimidazo[4,5-f]indazol-6-yl)-1H-pyridin-2-one
SMILESCOc1ccc([C@@H](O)CNc2cc[nH]c(=O)c2-c2nc3cc4c[nH][nH]c4cc3n2)cc1Br
InChIInChI=1S/C22H19BrN6O3/c1-32-19-3-2-11(6-13(19)23)18(30)10-25-14-4-5-24-22(31)20(14)21-27-16-7-12-9-26-29-15(12)8-17(16)28-21/h2-9,18,26,29-30H,10H2,1H3,(H2,24,25,31)/t18-/m0/s1
InChIKeyHWHDUVQKEBGERS-SFHVURJKSA-N
XLogP3.71
TPSA131.71 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.34
LogP ≤ 53.71
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze 4-[[(2R)-2-(3-bromo-4-methoxyphenyl)-2-hydroxyethyl]amino]-3-(1,2-dihydroimidazo[4,5-f]indazol-6-yl)-1H-pyridin-2-one with MolForge

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Related Compounds

4-[[2-(3-bromo-4-methoxyphenyl)-2-hydroxyethyl]amino]-3-(4-chloro-6-isocyano-1H-benzimidazol-2-yl)-1H-pyridin-2-one
CID 135553385
2-[4-[[2-(3-chloro-4-methoxyphenyl)-2-hydroxyethyl]amino]-2-oxo-1H-pyridin-3-yl]-N',7-dimethyl-3H-benzimidazole-5-carboximidamide
CID 135681852
(1S)-1-(3-bromo-4-methoxyphenyl)ethane-1,2-diol
CID 11390954
4-[[2-(3-bromo-4-methylphenyl)-2-hydroxyethyl]amino]-3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-1H-pyridin-2-one
CID 135681618
2-[2-(5-bromo-1H-indol-3-yl)ethylamino]-1-(3-bromo-4-methoxyphenyl)ethanol
CID 11134457
(3-bromo-4-methoxyphenyl)-(1H-indol-5-yl)methanol
CID 81444992
N-[1-(3-bromo-4-methoxyphenyl)ethyl]-2-oxo-1H-pyridine-4-carboxamide
CID 103763516
(1R)-1-(3-bromo-4-methoxyphenyl)butan-1-ol
CID 93189097
4-[[2-hydroxy-2-(4-methoxyphenyl)ethyl]amino]-3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-1H-pyridin-2-one
CID 135681763
4-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[6-(hydroxymethyl)-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one
CID 135681603
4-[[2-(5-bromo-2-methoxyphenyl)-2-hydroxyethyl]amino]-3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-1H-pyridin-2-one
CID 135681647
2-[4-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-2-oxo-1H-pyridin-3-yl]-N',7-dimethyl-3H-benzimidazole-5-carboximidamide
CID 135681730

Frequently Asked Questions

What is the IUPAC name of 4-[[(2R)-2-(3-bromo-4-methoxyphenyl)-2-hydroxyethyl]amino]-3-(1,2-dihydroimidazo[4,5-f]indazol-6-yl)-1H-pyridin-2-one?
The IUPAC name of 4-[[(2R)-2-(3-bromo-4-methoxyphenyl)-2-hydroxyethyl]amino]-3-(1,2-dihydroimidazo[4,5-f]indazol-6-yl)-1H-pyridin-2-one (CID 135488030) is 4-[[(2R)-2-(3-bromo-4-methoxyphenyl)-2-hydroxyethyl]amino]-3-(1,2-dihydroimidazo[4,5-f]indazol-6-yl)-1H-pyridin-2-one.
What is the SMILES notation for 4-[[(2R)-2-(3-bromo-4-methoxyphenyl)-2-hydroxyethyl]amino]-3-(1,2-dihydroimidazo[4,5-f]indazol-6-yl)-1H-pyridin-2-one?
The canonical SMILES for 4-[[(2R)-2-(3-bromo-4-methoxyphenyl)-2-hydroxyethyl]amino]-3-(1,2-dihydroimidazo[4,5-f]indazol-6-yl)-1H-pyridin-2-one is COc1ccc([C@@H](O)CNc2cc[nH]c(=O)c2-c2nc3cc4c[nH][nH]c4cc3n2)cc1Br.
What is the InChIKey of 4-[[(2R)-2-(3-bromo-4-methoxyphenyl)-2-hydroxyethyl]amino]-3-(1,2-dihydroimidazo[4,5-f]indazol-6-yl)-1H-pyridin-2-one?
The InChIKey is HWHDUVQKEBGERS-SFHVURJKSA-N. The full InChI is InChI=1S/C22H19BrN6O3/c1-32-19-3-2-11(6-13(19)23)18(30)10-25-14-4-5-24-22(31)20(14)21-27-16-7-12-9-26-29-15(12)8-17(16)28-21/h2-9,18,26,29-30H,10H2,1H3,(H2,24,25,31)/t18-/m0/s1.
What are the key properties of 4-[[(2R)-2-(3-bromo-4-methoxyphenyl)-2-hydroxyethyl]amino]-3-(1,2-dihydroimidazo[4,5-f]indazol-6-yl)-1H-pyridin-2-one?
4-[[(2R)-2-(3-bromo-4-methoxyphenyl)-2-hydroxyethyl]amino]-3-(1,2-dihydroimidazo[4,5-f]indazol-6-yl)-1H-pyridin-2-one has a molecular weight of 495.34 g/mol, XLogP of 3.71, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2R)-2-(3-bromo-4-methoxyphenyl)-2-hydroxyethyl]amino]-3-(1,2-dihydroimidazo[4,5-f]indazol-6-yl)-1H-pyridin-2-one is sourced from PubChem (CID 135488030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).