1-[2-[3-(1,1-difluoropropyl)-5-fluoroanilino]-3,3-dimethylbutanoyl]-N-[1-(dimethylsulfamoylcarbamoyl)-2-propan-2-ylcyclopropyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carboxamide

C46H60F3N7O7S2 — CID 90834805

About 1-[2-[3-(1,1-difluoropropyl)-5-fluoroanilino]-3,3-dimethylbutanoyl]-N-[1-(dimethylsulfamoylcarbamoyl)-2-propan-2-ylcyclopropyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carboxamide

1-[2-[3-(1,1-difluoropropyl)-5-fluoroanilino]-3,3-dimethylbutanoyl]-N-[1-(dimethylsulfamoylcarbamoyl)-2-propan-2-ylcyclopropyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carboxamide (PubChem CID 90834805) has the molecular formula C46H60F3N7O7S2 and a molecular weight of 944.16 g/mol. Its IUPAC name is 1-[2-[3-(1,1-difluoropropyl)-5-fluoroanilino]-3,3-dimethylbutanoyl]-N-[1-(dimethylsulfamoylcarbamoyl)-2-propan-2-ylcyclopropyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 1-[2-[3-(1,1-difluoropropyl)-5-fluoroanilino]-3,3-dimethylbutanoyl]-N-[1-(dimethylsulfamoylcarbamoyl)-2-propan-2-ylcyclopropyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carboxamide
• PubChem CID: 90834805
• Molecular Formula: C46H60F3N7O7S2
• Molecular Weight: 944.16 g/mol
• Exact Mass: 943.39
• IUPAC Name: 1-[2-[3-(1,1-difluoropropyl)-5-fluoroanilino]-3,3-dimethylbutanoyl]-N-[1-(dimethylsulfamoylcarbamoyl)-2-propan-2-ylcyclopropyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carboxamide
• SMILES: CCC(F)(F)c1cc(F)cc(NC(C(=O)N2CC(Oc3cc(-c4nc(C(C)C)cs4)nc4c(C)c(OC)ccc34)CC2C(=O)NC2(C(=O)NS(=O)(=O)N(C)C)CC2C(C)C)C(C)(C)C)c1
• InChI: InChI=1S/C46H60F3N7O7S2/c1-13-46(48,49)27-16-28(47)18-29(17-27)50-39(44(7,8)9)42(58)56-22-30(19-35(56)40(57)53-45(21-32(45)24(2)3)43(59)54-65(60,61)55(10)11)63-37-20-33(41-52-34(23-64-41)25(4)5)51-38-26(6)36(62-12)15-14-31(37)38/h14-18,20,23-25,30,32,35,39,50H,13,19,21-22H2,1-12H3,(H,53,57)(H,54,59)
• InChIKey: MQDDUJXMHHMECA-UHFFFAOYSA-N
• XLogP: 7.77
• TPSA: 172.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	944.16
LogP ≤ 5	7.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-(1,1-difluoropropyl)-5-fluoroanilino]-3,3-dimethylbutanoyl]-N-[1-(dimethylsulfamoylcarbamoyl)-2-propan-2-ylcyclopropyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carboxamide?

The IUPAC name of 1-[2-[3-(1,1-difluoropropyl)-5-fluoroanilino]-3,3-dimethylbutanoyl]-N-[1-(dimethylsulfamoylcarbamoyl)-2-propan-2-ylcyclopropyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carboxamide (CID 90834805) is 1-[2-[3-(1,1-difluoropropyl)-5-fluoroanilino]-3,3-dimethylbutanoyl]-N-[1-(dimethylsulfamoylcarbamoyl)-2-propan-2-ylcyclopropyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carboxamide.

What is the SMILES notation for 1-[2-[3-(1,1-difluoropropyl)-5-fluoroanilino]-3,3-dimethylbutanoyl]-N-[1-(dimethylsulfamoylcarbamoyl)-2-propan-2-ylcyclopropyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carboxamide?

The canonical SMILES for 1-[2-[3-(1,1-difluoropropyl)-5-fluoroanilino]-3,3-dimethylbutanoyl]-N-[1-(dimethylsulfamoylcarbamoyl)-2-propan-2-ylcyclopropyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carboxamide is CCC(F)(F)c1cc(F)cc(NC(C(=O)N2CC(Oc3cc(-c4nc(C(C)C)cs4)nc4c(C)c(OC)ccc34)CC2C(=O)NC2(C(=O)NS(=O)(=O)N(C)C)CC2C(C)C)C(C)(C)C)c1.

What is the InChIKey of 1-[2-[3-(1,1-difluoropropyl)-5-fluoroanilino]-3,3-dimethylbutanoyl]-N-[1-(dimethylsulfamoylcarbamoyl)-2-propan-2-ylcyclopropyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carboxamide?

The InChIKey is MQDDUJXMHHMECA-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H60F3N7O7S2/c1-13-46(48,49)27-16-28(47)18-29(17-27)50-39(44(7,8)9)42(58)56-22-30(19-35(56)40(57)53-45(21-32(45)24(2)3)43(59)54-65(60,61)55(10)11)63-37-20-33(41-52-34(23-64-41)25(4)5)51-38-26(6)36(62-12)15-14-31(37)38/h14-18,20,23-25,30,32,35,39,50H,13,19,21-22H2,1-12H3,(H,53,57)(H,54,59).

What are the key properties of 1-[2-[3-(1,1-difluoropropyl)-5-fluoroanilino]-3,3-dimethylbutanoyl]-N-[1-(dimethylsulfamoylcarbamoyl)-2-propan-2-ylcyclopropyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carboxamide?

1-[2-[3-(1,1-difluoropropyl)-5-fluoroanilino]-3,3-dimethylbutanoyl]-N-[1-(dimethylsulfamoylcarbamoyl)-2-propan-2-ylcyclopropyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carboxamide has a molecular weight of 944.16 g/mol, XLogP of 7.77, 16 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[3-(1,1-difluoropropyl)-5-fluoroanilino]-3,3-dimethylbutanoyl]-N-[1-(dimethylsulfamoylcarbamoyl)-2-propan-2-ylcyclopropyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carboxamide is sourced from PubChem (CID 90834805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).