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

C25H25F4N3O4S — CID 158606453

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

1-[(1S)-2,2-difluorocyclopropyl]-2-[2-(difluoromethyl)-7-[2-methylsulfonyl-4-(oxan-4-yl)anilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone (PubChem CID 158606453) has the molecular formula C25H25F4N3O4S and a molecular weight of 539.55 g/mol. Its IUPAC name is 1-[(1S)-2,2-difluorocyclopropyl]-2-[2-(difluoromethyl)-7-[2-methylsulfonyl-4-(oxan-4-yl)anilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone.

Molecular Properties

• Compound Name: 1-[(1S)-2,2-difluorocyclopropyl]-2-[2-(difluoromethyl)-7-[2-methylsulfonyl-4-(oxan-4-yl)anilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone
• PubChem CID: 158606453
• Molecular Formula: C25H25F4N3O4S
• Molecular Weight: 539.55 g/mol
• Exact Mass: 539.15
• IUPAC Name: 1-[(1S)-2,2-difluorocyclopropyl]-2-[2-(difluoromethyl)-7-[2-methylsulfonyl-4-(oxan-4-yl)anilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone
• SMILES: CS(=O)(=O)c1cc(C2CCOCC2)ccc1Nc1cc(CC(=O)[C@@H]2CC2(F)F)nc2c1N=C(C(F)F)C2
• InChI: InChI=1S/C25H25F4N3O4S/c1-37(34,35)22-8-14(13-4-6-36-7-5-13)2-3-17(22)31-18-9-15(10-21(33)16-12-25(16,28)29)30-19-11-20(24(26)27)32-23(18)19/h2-3,8-9,13,16,24H,4-7,10-12H2,1H3,(H,30,31)/t16-/m0/s1
• InChIKey: ZWLFGZDZQPLYJX-INIZCTEOSA-N
• XLogP: 4.78
• TPSA: 97.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.55
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-[(1S)-2,2-difluorocyclopropyl]-2-[2-(difluoromethyl)-7-[2-methylsulfonyl-4-(oxan-4-yl)anilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone (CID 158606453) is 1-[(1S)-2,2-difluorocyclopropyl]-2-[2-(difluoromethyl)-7-[2-methylsulfonyl-4-(oxan-4-yl)anilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone.

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

The canonical SMILES for 1-[(1S)-2,2-difluorocyclopropyl]-2-[2-(difluoromethyl)-7-[2-methylsulfonyl-4-(oxan-4-yl)anilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone is CS(=O)(=O)c1cc(C2CCOCC2)ccc1Nc1cc(CC(=O)[C@@H]2CC2(F)F)nc2c1N=C(C(F)F)C2.

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

The InChIKey is ZWLFGZDZQPLYJX-INIZCTEOSA-N. The full InChI is InChI=1S/C25H25F4N3O4S/c1-37(34,35)22-8-14(13-4-6-36-7-5-13)2-3-17(22)31-18-9-15(10-21(33)16-12-25(16,28)29)30-19-11-20(24(26)27)32-23(18)19/h2-3,8-9,13,16,24H,4-7,10-12H2,1H3,(H,30,31)/t16-/m0/s1.

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

1-[(1S)-2,2-difluorocyclopropyl]-2-[2-(difluoromethyl)-7-[2-methylsulfonyl-4-(oxan-4-yl)anilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone has a molecular weight of 539.55 g/mol, XLogP of 4.78, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1S)-2,2-difluorocyclopropyl]-2-[2-(difluoromethyl)-7-[2-methylsulfonyl-4-(oxan-4-yl)anilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone is sourced from PubChem (CID 158606453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).