1-[(1-methylsulfonylpiperidin-4-yl)methyl]-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)-3H-imidazo[4,5-b]pyridin-2-one

C20H22N6O3S — CID 67078118

IUPAC1-[(1-methylsulfonylpiperidin-4-yl)methyl]-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)-3H-imidazo[4,5-b]pyridin-2-one
SMILESCS(=O)(=O)N1CCC(Cn2c(=O)[nH]c3ncc(-c4cnc5[nH]ccc5c4)cc32)CC1
InChIInChI=1S/C20H22N6O3S/c1-30(28,29)25-6-3-13(4-7-25)12-26-17-9-16(11-23-19(17)24-20(26)27)15-8-14-2-5-21-18(14)22-10-15/h2,5,8-11,13H,3-4,6-7,12H2,1H3,(H,21,22)(H,23,24,27)
InChIKeyZGNCFDSGNRJDSV-UHFFFAOYSA-N
MW426.50 g/mol
LogP1.94
Rot. Bonds4

About 1-[(1-methylsulfonylpiperidin-4-yl)methyl]-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)-3H-imidazo[4,5-b]pyridin-2-one

1-[(1-methylsulfonylpiperidin-4-yl)methyl]-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)-3H-imidazo[4,5-b]pyridin-2-one (PubChem CID 67078118) has the molecular formula C20H22N6O3S and a molecular weight of 426.50 g/mol. Its IUPAC name is 1-[(1-methylsulfonylpiperidin-4-yl)methyl]-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)-3H-imidazo[4,5-b]pyridin-2-one.

Molecular Properties

Compound Name1-[(1-methylsulfonylpiperidin-4-yl)methyl]-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)-3H-imidazo[4,5-b]pyridin-2-one
PubChem CID67078118
Molecular FormulaC20H22N6O3S
Molecular Weight426.50 g/mol
Exact Mass426.15
IUPAC Name1-[(1-methylsulfonylpiperidin-4-yl)methyl]-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)-3H-imidazo[4,5-b]pyridin-2-one
SMILESCS(=O)(=O)N1CCC(Cn2c(=O)[nH]c3ncc(-c4cnc5[nH]ccc5c4)cc32)CC1
InChIInChI=1S/C20H22N6O3S/c1-30(28,29)25-6-3-13(4-7-25)12-26-17-9-16(11-23-19(17)24-20(26)27)15-8-14-2-5-21-18(14)22-10-15/h2,5,8-11,13H,3-4,6-7,12H2,1H3,(H,21,22)(H,23,24,27)
InChIKeyZGNCFDSGNRJDSV-UHFFFAOYSA-N
XLogP1.94
TPSA116.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.50
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(1-methylsulfonylpiperidin-4-yl)methyl]-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)-3H-imidazo[4,5-b]pyridin-2-one?
The IUPAC name of 1-[(1-methylsulfonylpiperidin-4-yl)methyl]-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)-3H-imidazo[4,5-b]pyridin-2-one (CID 67078118) is 1-[(1-methylsulfonylpiperidin-4-yl)methyl]-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)-3H-imidazo[4,5-b]pyridin-2-one.
What is the SMILES notation for 1-[(1-methylsulfonylpiperidin-4-yl)methyl]-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)-3H-imidazo[4,5-b]pyridin-2-one?
The canonical SMILES for 1-[(1-methylsulfonylpiperidin-4-yl)methyl]-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)-3H-imidazo[4,5-b]pyridin-2-one is CS(=O)(=O)N1CCC(Cn2c(=O)[nH]c3ncc(-c4cnc5[nH]ccc5c4)cc32)CC1.
What is the InChIKey of 1-[(1-methylsulfonylpiperidin-4-yl)methyl]-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)-3H-imidazo[4,5-b]pyridin-2-one?
The InChIKey is ZGNCFDSGNRJDSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O3S/c1-30(28,29)25-6-3-13(4-7-25)12-26-17-9-16(11-23-19(17)24-20(26)27)15-8-14-2-5-21-18(14)22-10-15/h2,5,8-11,13H,3-4,6-7,12H2,1H3,(H,21,22)(H,23,24,27).
What are the key properties of 1-[(1-methylsulfonylpiperidin-4-yl)methyl]-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)-3H-imidazo[4,5-b]pyridin-2-one?
1-[(1-methylsulfonylpiperidin-4-yl)methyl]-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)-3H-imidazo[4,5-b]pyridin-2-one has a molecular weight of 426.50 g/mol, XLogP of 1.94, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-methylsulfonylpiperidin-4-yl)methyl]-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)-3H-imidazo[4,5-b]pyridin-2-one is sourced from PubChem (CID 67078118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).