1-[(1S)-2,2-difluorocyclopropyl]-2-[2-(difluoromethyl)-7-[4-(1-methylpyrazol-3-yl)-2-methylsulfonylanilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone

C24H21F4N5O3S — CID 159793800

About 1-[(1S)-2,2-difluorocyclopropyl]-2-[2-(difluoromethyl)-7-[4-(1-methylpyrazol-3-yl)-2-methylsulfonylanilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone

1-[(1S)-2,2-difluorocyclopropyl]-2-[2-(difluoromethyl)-7-[4-(1-methylpyrazol-3-yl)-2-methylsulfonylanilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone (PubChem CID 159793800) has the molecular formula C24H21F4N5O3S and a molecular weight of 535.52 g/mol. Its IUPAC name is 1-[(1S)-2,2-difluorocyclopropyl]-2-[2-(difluoromethyl)-7-[4-(1-methylpyrazol-3-yl)-2-methylsulfonylanilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone.

Molecular Properties

• Compound Name: 1-[(1S)-2,2-difluorocyclopropyl]-2-[2-(difluoromethyl)-7-[4-(1-methylpyrazol-3-yl)-2-methylsulfonylanilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone
• PubChem CID: 159793800
• Molecular Formula: C24H21F4N5O3S
• Molecular Weight: 535.52 g/mol
• Exact Mass: 535.13
• IUPAC Name: 1-[(1S)-2,2-difluorocyclopropyl]-2-[2-(difluoromethyl)-7-[4-(1-methylpyrazol-3-yl)-2-methylsulfonylanilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone
• SMILES: Cn1ccc(-c2ccc(Nc3cc(CC(=O)[C@@H]4CC4(F)F)nc4c3N=C(C(F)F)C4)c(S(C)(=O)=O)c2)n1
• InChI: InChI=1S/C24H21F4N5O3S/c1-33-6-5-15(32-33)12-3-4-16(21(7-12)37(2,35)36)30-17-8-13(9-20(34)14-11-24(14,27)28)29-18-10-19(23(25)26)31-22(17)18/h3-8,14,23H,9-11H2,1-2H3,(H,29,30)/t14-/m0/s1
• InChIKey: NUZQMYONHKSWBL-AWEZNQCLSA-N
• XLogP: 4.29
• TPSA: 106.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.52
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-2,2-difluorocyclopropyl]-2-[2-(difluoromethyl)-7-[4-(1-methylpyrazol-3-yl)-2-methylsulfonylanilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone?

The IUPAC name of 1-[(1S)-2,2-difluorocyclopropyl]-2-[2-(difluoromethyl)-7-[4-(1-methylpyrazol-3-yl)-2-methylsulfonylanilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone (CID 159793800) is 1-[(1S)-2,2-difluorocyclopropyl]-2-[2-(difluoromethyl)-7-[4-(1-methylpyrazol-3-yl)-2-methylsulfonylanilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone.

What is the SMILES notation for 1-[(1S)-2,2-difluorocyclopropyl]-2-[2-(difluoromethyl)-7-[4-(1-methylpyrazol-3-yl)-2-methylsulfonylanilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone?

The canonical SMILES for 1-[(1S)-2,2-difluorocyclopropyl]-2-[2-(difluoromethyl)-7-[4-(1-methylpyrazol-3-yl)-2-methylsulfonylanilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone is Cn1ccc(-c2ccc(Nc3cc(CC(=O)[C@@H]4CC4(F)F)nc4c3N=C(C(F)F)C4)c(S(C)(=O)=O)c2)n1.

What is the InChIKey of 1-[(1S)-2,2-difluorocyclopropyl]-2-[2-(difluoromethyl)-7-[4-(1-methylpyrazol-3-yl)-2-methylsulfonylanilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone?

The InChIKey is NUZQMYONHKSWBL-AWEZNQCLSA-N. The full InChI is InChI=1S/C24H21F4N5O3S/c1-33-6-5-15(32-33)12-3-4-16(21(7-12)37(2,35)36)30-17-8-13(9-20(34)14-11-24(14,27)28)29-18-10-19(23(25)26)31-22(17)18/h3-8,14,23H,9-11H2,1-2H3,(H,29,30)/t14-/m0/s1.

What are the key properties of 1-[(1S)-2,2-difluorocyclopropyl]-2-[2-(difluoromethyl)-7-[4-(1-methylpyrazol-3-yl)-2-methylsulfonylanilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone?

1-[(1S)-2,2-difluorocyclopropyl]-2-[2-(difluoromethyl)-7-[4-(1-methylpyrazol-3-yl)-2-methylsulfonylanilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone has a molecular weight of 535.52 g/mol, XLogP of 4.29, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1S)-2,2-difluorocyclopropyl]-2-[2-(difluoromethyl)-7-[4-(1-methylpyrazol-3-yl)-2-methylsulfonylanilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone is sourced from PubChem (CID 159793800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).