1-cyclopropyl-2-[7-[4-(5,5-dimethyloxan-2-yl)-2-methylsulfonylanilino]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]ethanone

C31H40N4O5S — CID 159011164

IUPAC1-cyclopropyl-2-[7-[4-(5,5-dimethyloxan-2-yl)-2-methylsulfonylanilino]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]ethanone
SMILESCc1nc2c(Nc3ccc(C4CCC(C)(C)CO4)cc3S(C)(=O)=O)cc(CC(=O)C3CC3)nc2n1C1CCCCO1
InChIInChI=1S/C31H40N4O5S/c1-19-32-29-24(16-22(17-25(36)20-8-9-20)33-30(29)35(19)28-7-5-6-14-39-28)34-23-11-10-21(15-27(23)41(4,37)38)26-12-13-31(2,3)18-40-26/h10-11,15-16,20,26,28H,5-9,12-14,17-18H2,1-4H3,(H,33,34)
InChIKeyGFXCOBAPJVUONA-UHFFFAOYSA-N
MW580.75 g/mol
LogP5.99
Rot. Bonds8

About 1-cyclopropyl-2-[7-[4-(5,5-dimethyloxan-2-yl)-2-methylsulfonylanilino]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]ethanone

1-cyclopropyl-2-[7-[4-(5,5-dimethyloxan-2-yl)-2-methylsulfonylanilino]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]ethanone (PubChem CID 159011164) has the molecular formula C31H40N4O5S and a molecular weight of 580.75 g/mol. Its IUPAC name is 1-cyclopropyl-2-[7-[4-(5,5-dimethyloxan-2-yl)-2-methylsulfonylanilino]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]ethanone.

Molecular Properties

Compound Name1-cyclopropyl-2-[7-[4-(5,5-dimethyloxan-2-yl)-2-methylsulfonylanilino]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]ethanone
PubChem CID159011164
Molecular FormulaC31H40N4O5S
Molecular Weight580.75 g/mol
Exact Mass580.27
IUPAC Name1-cyclopropyl-2-[7-[4-(5,5-dimethyloxan-2-yl)-2-methylsulfonylanilino]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]ethanone
SMILESCc1nc2c(Nc3ccc(C4CCC(C)(C)CO4)cc3S(C)(=O)=O)cc(CC(=O)C3CC3)nc2n1C1CCCCO1
InChIInChI=1S/C31H40N4O5S/c1-19-32-29-24(16-22(17-25(36)20-8-9-20)33-30(29)35(19)28-7-5-6-14-39-28)34-23-11-10-21(15-27(23)41(4,37)38)26-12-13-31(2,3)18-40-26/h10-11,15-16,20,26,28H,5-9,12-14,17-18H2,1-4H3,(H,33,34)
InChIKeyGFXCOBAPJVUONA-UHFFFAOYSA-N
XLogP5.99
TPSA112.41 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.75
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-2-[7-[4-(5,5-dimethyloxan-2-yl)-2-methylsulfonylanilino]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]ethanone?
The IUPAC name of 1-cyclopropyl-2-[7-[4-(5,5-dimethyloxan-2-yl)-2-methylsulfonylanilino]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]ethanone (CID 159011164) is 1-cyclopropyl-2-[7-[4-(5,5-dimethyloxan-2-yl)-2-methylsulfonylanilino]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]ethanone.
What is the SMILES notation for 1-cyclopropyl-2-[7-[4-(5,5-dimethyloxan-2-yl)-2-methylsulfonylanilino]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]ethanone?
The canonical SMILES for 1-cyclopropyl-2-[7-[4-(5,5-dimethyloxan-2-yl)-2-methylsulfonylanilino]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]ethanone is Cc1nc2c(Nc3ccc(C4CCC(C)(C)CO4)cc3S(C)(=O)=O)cc(CC(=O)C3CC3)nc2n1C1CCCCO1.
What is the InChIKey of 1-cyclopropyl-2-[7-[4-(5,5-dimethyloxan-2-yl)-2-methylsulfonylanilino]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]ethanone?
The InChIKey is GFXCOBAPJVUONA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N4O5S/c1-19-32-29-24(16-22(17-25(36)20-8-9-20)33-30(29)35(19)28-7-5-6-14-39-28)34-23-11-10-21(15-27(23)41(4,37)38)26-12-13-31(2,3)18-40-26/h10-11,15-16,20,26,28H,5-9,12-14,17-18H2,1-4H3,(H,33,34).
What are the key properties of 1-cyclopropyl-2-[7-[4-(5,5-dimethyloxan-2-yl)-2-methylsulfonylanilino]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]ethanone?
1-cyclopropyl-2-[7-[4-(5,5-dimethyloxan-2-yl)-2-methylsulfonylanilino]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]ethanone has a molecular weight of 580.75 g/mol, XLogP of 5.99, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-2-[7-[4-(5,5-dimethyloxan-2-yl)-2-methylsulfonylanilino]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]ethanone is sourced from PubChem (CID 159011164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).