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

C28H33FN4O4S — CID 158784912

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

2-[7-(4-cyclobutyl-2-methylsulfonylanilino)-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]-1-[(1S,2S)-2-fluorocyclopropyl]ethanone (PubChem CID 158784912) has the molecular formula C28H33FN4O4S and a molecular weight of 540.66 g/mol. Its IUPAC name is 2-[7-(4-cyclobutyl-2-methylsulfonylanilino)-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]-1-[(1S,2S)-2-fluorocyclopropyl]ethanone.

Molecular Properties

• Compound Name: 2-[7-(4-cyclobutyl-2-methylsulfonylanilino)-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]-1-[(1S,2S)-2-fluorocyclopropyl]ethanone
• PubChem CID: 158784912
• Molecular Formula: C28H33FN4O4S
• Molecular Weight: 540.66 g/mol
• Exact Mass: 540.22
• IUPAC Name: 2-[7-(4-cyclobutyl-2-methylsulfonylanilino)-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]-1-[(1S,2S)-2-fluorocyclopropyl]ethanone
• SMILES: Cc1nc2c(Nc3ccc(C4CCC4)cc3S(C)(=O)=O)cc(CC(=O)[C@@H]3C[C@@H]3F)nc2n1C1CCCCO1
• InChI: InChI=1S/C28H33FN4O4S/c1-16-30-27-23(32-22-10-9-18(17-6-5-7-17)12-25(22)38(2,35)36)13-19(14-24(34)20-15-21(20)29)31-28(27)33(16)26-8-3-4-11-37-26/h9-10,12-13,17,20-21,26H,3-8,11,14-15H2,1-2H3,(H,31,32)/t20-,21+,26?/m1/s1
• InChIKey: KIESMICIKQYYKS-CFNLWSCMSA-N
• XLogP: 5.32
• TPSA: 103.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.66
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[7-(4-cyclobutyl-2-methylsulfonylanilino)-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]-1-[(1S,2S)-2-fluorocyclopropyl]ethanone?

The IUPAC name of 2-[7-(4-cyclobutyl-2-methylsulfonylanilino)-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]-1-[(1S,2S)-2-fluorocyclopropyl]ethanone (CID 158784912) is 2-[7-(4-cyclobutyl-2-methylsulfonylanilino)-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]-1-[(1S,2S)-2-fluorocyclopropyl]ethanone.

What is the SMILES notation for 2-[7-(4-cyclobutyl-2-methylsulfonylanilino)-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]-1-[(1S,2S)-2-fluorocyclopropyl]ethanone?

The canonical SMILES for 2-[7-(4-cyclobutyl-2-methylsulfonylanilino)-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]-1-[(1S,2S)-2-fluorocyclopropyl]ethanone is Cc1nc2c(Nc3ccc(C4CCC4)cc3S(C)(=O)=O)cc(CC(=O)[C@@H]3C[C@@H]3F)nc2n1C1CCCCO1.

What is the InChIKey of 2-[7-(4-cyclobutyl-2-methylsulfonylanilino)-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]-1-[(1S,2S)-2-fluorocyclopropyl]ethanone?

The InChIKey is KIESMICIKQYYKS-CFNLWSCMSA-N. The full InChI is InChI=1S/C28H33FN4O4S/c1-16-30-27-23(32-22-10-9-18(17-6-5-7-17)12-25(22)38(2,35)36)13-19(14-24(34)20-15-21(20)29)31-28(27)33(16)26-8-3-4-11-37-26/h9-10,12-13,17,20-21,26H,3-8,11,14-15H2,1-2H3,(H,31,32)/t20-,21+,26?/m1/s1.

What are the key properties of 2-[7-(4-cyclobutyl-2-methylsulfonylanilino)-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]-1-[(1S,2S)-2-fluorocyclopropyl]ethanone?

2-[7-(4-cyclobutyl-2-methylsulfonylanilino)-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]-1-[(1S,2S)-2-fluorocyclopropyl]ethanone has a molecular weight of 540.66 g/mol, XLogP of 5.32, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-(4-cyclobutyl-2-methylsulfonylanilino)-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]-1-[(1S,2S)-2-fluorocyclopropyl]ethanone is sourced from PubChem (CID 158784912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).