4-[(5-bromo-2-pyridinyl)methoxy]-1-[2-[4-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-2-methylphenyl]-2-oxoethyl]pyridin-2-one

C26H28BrN3O4 — CID 71730132

IUPAC4-[(5-bromo-2-pyridinyl)methoxy]-1-[2-[4-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-2-methylphenyl]-2-oxoethyl]pyridin-2-one
SMILESCc1cc(CN2CCC[C@H]2CO)ccc1C(=O)Cn1ccc(OCc2ccc(Br)cn2)cc1=O
InChIInChI=1S/C26H28BrN3O4/c1-18-11-19(14-29-9-2-3-22(29)16-31)4-7-24(18)25(32)15-30-10-8-23(12-26(30)33)34-17-21-6-5-20(27)13-28-21/h4-8,10-13,22,31H,2-3,9,14-17H2,1H3/t22-/m0/s1
InChIKeyNSBRFCWUQBBDNA-QFIPXVFZSA-N
MW526.43 g/mol
LogP3.73
Rot. Bonds9

About 4-[(5-bromo-2-pyridinyl)methoxy]-1-[2-[4-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-2-methylphenyl]-2-oxoethyl]pyridin-2-one

4-[(5-bromo-2-pyridinyl)methoxy]-1-[2-[4-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-2-methylphenyl]-2-oxoethyl]pyridin-2-one (PubChem CID 71730132) has the molecular formula C26H28BrN3O4 and a molecular weight of 526.43 g/mol. Its IUPAC name is 4-[(5-bromo-2-pyridinyl)methoxy]-1-[2-[4-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-2-methylphenyl]-2-oxoethyl]pyridin-2-one.

Molecular Properties

Compound Name4-[(5-bromo-2-pyridinyl)methoxy]-1-[2-[4-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-2-methylphenyl]-2-oxoethyl]pyridin-2-one
PubChem CID71730132
Molecular FormulaC26H28BrN3O4
Molecular Weight526.43 g/mol
Exact Mass525.13
IUPAC Name4-[(5-bromo-2-pyridinyl)methoxy]-1-[2-[4-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-2-methylphenyl]-2-oxoethyl]pyridin-2-one
SMILESCc1cc(CN2CCC[C@H]2CO)ccc1C(=O)Cn1ccc(OCc2ccc(Br)cn2)cc1=O
InChIInChI=1S/C26H28BrN3O4/c1-18-11-19(14-29-9-2-3-22(29)16-31)4-7-24(18)25(32)15-30-10-8-23(12-26(30)33)34-17-21-6-5-20(27)13-28-21/h4-8,10-13,22,31H,2-3,9,14-17H2,1H3/t22-/m0/s1
InChIKeyNSBRFCWUQBBDNA-QFIPXVFZSA-N
XLogP3.73
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.43
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[(5-bromo-2-pyridinyl)methoxy]-1-[2-[4-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-2-methylphenyl]-2-oxoethyl]pyridin-2-one?
The IUPAC name of 4-[(5-bromo-2-pyridinyl)methoxy]-1-[2-[4-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-2-methylphenyl]-2-oxoethyl]pyridin-2-one (CID 71730132) is 4-[(5-bromo-2-pyridinyl)methoxy]-1-[2-[4-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-2-methylphenyl]-2-oxoethyl]pyridin-2-one.
What is the SMILES notation for 4-[(5-bromo-2-pyridinyl)methoxy]-1-[2-[4-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-2-methylphenyl]-2-oxoethyl]pyridin-2-one?
The canonical SMILES for 4-[(5-bromo-2-pyridinyl)methoxy]-1-[2-[4-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-2-methylphenyl]-2-oxoethyl]pyridin-2-one is Cc1cc(CN2CCC[C@H]2CO)ccc1C(=O)Cn1ccc(OCc2ccc(Br)cn2)cc1=O.
What is the InChIKey of 4-[(5-bromo-2-pyridinyl)methoxy]-1-[2-[4-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-2-methylphenyl]-2-oxoethyl]pyridin-2-one?
The InChIKey is NSBRFCWUQBBDNA-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H28BrN3O4/c1-18-11-19(14-29-9-2-3-22(29)16-31)4-7-24(18)25(32)15-30-10-8-23(12-26(30)33)34-17-21-6-5-20(27)13-28-21/h4-8,10-13,22,31H,2-3,9,14-17H2,1H3/t22-/m0/s1.
What are the key properties of 4-[(5-bromo-2-pyridinyl)methoxy]-1-[2-[4-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-2-methylphenyl]-2-oxoethyl]pyridin-2-one?
4-[(5-bromo-2-pyridinyl)methoxy]-1-[2-[4-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-2-methylphenyl]-2-oxoethyl]pyridin-2-one has a molecular weight of 526.43 g/mol, XLogP of 3.73, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-bromo-2-pyridinyl)methoxy]-1-[2-[4-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-2-methylphenyl]-2-oxoethyl]pyridin-2-one is sourced from PubChem (CID 71730132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).