1-cyclopropyl-2-[2-(difluoromethyl)-7-[4-[5-(3-methoxypropyl)-1,3-thiazol-2-yl]-2-methylsulfonylanilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone

C27H28F2N4O4S2 — CID 148653020

About 1-cyclopropyl-2-[2-(difluoromethyl)-7-[4-[5-(3-methoxypropyl)-1,3-thiazol-2-yl]-2-methylsulfonylanilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone

1-cyclopropyl-2-[2-(difluoromethyl)-7-[4-[5-(3-methoxypropyl)-1,3-thiazol-2-yl]-2-methylsulfonylanilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone (PubChem CID 148653020) has the molecular formula C27H28F2N4O4S2 and a molecular weight of 574.68 g/mol. Its IUPAC name is 1-cyclopropyl-2-[2-(difluoromethyl)-7-[4-[5-(3-methoxypropyl)-1,3-thiazol-2-yl]-2-methylsulfonylanilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone.

Molecular Properties

• Compound Name: 1-cyclopropyl-2-[2-(difluoromethyl)-7-[4-[5-(3-methoxypropyl)-1,3-thiazol-2-yl]-2-methylsulfonylanilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone
• PubChem CID: 148653020
• Molecular Formula: C27H28F2N4O4S2
• Molecular Weight: 574.68 g/mol
• Exact Mass: 574.15
• IUPAC Name: 1-cyclopropyl-2-[2-(difluoromethyl)-7-[4-[5-(3-methoxypropyl)-1,3-thiazol-2-yl]-2-methylsulfonylanilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone
• SMILES: COCCCc1cnc(-c2ccc(Nc3cc(CC(=O)C4CC4)nc4c3N=C(C(F)F)C4)c(S(C)(=O)=O)c2)s1
• InChI: InChI=1S/C27H28F2N4O4S2/c1-37-9-3-4-18-14-30-27(38-18)16-7-8-19(24(10-16)39(2,35)36)32-20-11-17(12-23(34)15-5-6-15)31-21-13-22(26(28)29)33-25(20)21/h7-8,10-11,14-15,26H,3-6,9,12-13H2,1-2H3,(H,31,32)
• InChIKey: NMGWNRBKFSDNAS-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 110.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.68
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 1-cyclopropyl-2-[2-(difluoromethyl)-7-[4-[5-(3-methoxypropyl)-1,3-thiazol-2-yl]-2-methylsulfonylanilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone (CID 148653020) is 1-cyclopropyl-2-[2-(difluoromethyl)-7-[4-[5-(3-methoxypropyl)-1,3-thiazol-2-yl]-2-methylsulfonylanilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone.

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

The canonical SMILES for 1-cyclopropyl-2-[2-(difluoromethyl)-7-[4-[5-(3-methoxypropyl)-1,3-thiazol-2-yl]-2-methylsulfonylanilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone is COCCCc1cnc(-c2ccc(Nc3cc(CC(=O)C4CC4)nc4c3N=C(C(F)F)C4)c(S(C)(=O)=O)c2)s1.

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

The InChIKey is NMGWNRBKFSDNAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F2N4O4S2/c1-37-9-3-4-18-14-30-27(38-18)16-7-8-19(24(10-16)39(2,35)36)32-20-11-17(12-23(34)15-5-6-15)31-21-13-22(26(28)29)33-25(20)21/h7-8,10-11,14-15,26H,3-6,9,12-13H2,1-2H3,(H,31,32).

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

1-cyclopropyl-2-[2-(difluoromethyl)-7-[4-[5-(3-methoxypropyl)-1,3-thiazol-2-yl]-2-methylsulfonylanilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone has a molecular weight of 574.68 g/mol, XLogP of 5.35, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclopropyl-2-[2-(difluoromethyl)-7-[4-[5-(3-methoxypropyl)-1,3-thiazol-2-yl]-2-methylsulfonylanilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone is sourced from PubChem (CID 148653020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).