1-N'-(4-fluorophenyl)-1-N-[4-[7-[4-[[4-[(2R)-2-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidine-1-carbonyl]-3,3-dimethylbutyl]piperazin-1-yl]methyl]piperidin-1-yl]-6-methoxyquinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide

C60H70FN9O7S — CID 172510076

About 1-N'-(4-fluorophenyl)-1-N-[4-[7-[4-[[4-[(2R)-2-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidine-1-carbonyl]-3,3-dimethylbutyl]piperazin-1-yl]methyl]piperidin-1-yl]-6-methoxyquinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide

1-N'-(4-fluorophenyl)-1-N-[4-[7-[4-[[4-[(2R)-2-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidine-1-carbonyl]-3,3-dimethylbutyl]piperazin-1-yl]methyl]piperidin-1-yl]-6-methoxyquinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide (PubChem CID 172510076) has the molecular formula C60H70FN9O7S and a molecular weight of 1080.34 g/mol. Its IUPAC name is 1-N'-(4-fluorophenyl)-1-N-[4-[7-[4-[[4-[(2R)-2-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidine-1-carbonyl]-3,3-dimethylbutyl]piperazin-1-yl]methyl]piperidin-1-yl]-6-methoxyquinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide.

Molecular Properties

• Compound Name: 1-N'-(4-fluorophenyl)-1-N-[4-[7-[4-[[4-[(2R)-2-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidine-1-carbonyl]-3,3-dimethylbutyl]piperazin-1-yl]methyl]piperidin-1-yl]-6-methoxyquinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide
• PubChem CID: 172510076
• Molecular Formula: C60H70FN9O7S
• Molecular Weight: 1080.34 g/mol
• Exact Mass: 1079.51
• IUPAC Name: 1-N'-(4-fluorophenyl)-1-N-[4-[7-[4-[[4-[(2R)-2-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidine-1-carbonyl]-3,3-dimethylbutyl]piperazin-1-yl]methyl]piperidin-1-yl]-6-methoxyquinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide
• SMILES: COc1cc2c(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3)ccnc2cc1N1CCC(CN2CCN(C[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCc3ccc(-c4scnc4C)cc3)C(C)(C)C)CC2)CC1
• InChI: InChI=1S/C60H70FN9O7S/c1-38-54(78-37-64-38)41-8-6-39(7-9-41)33-63-55(72)51-30-45(71)35-70(51)56(73)48(59(2,3)4)36-68-28-26-67(27-29-68)34-40-19-24-69(25-20-40)50-32-49-47(31-53(50)76-5)52(18-23-62-49)77-46-16-14-44(15-17-46)66-58(75)60(21-22-60)57(74)65-43-12-10-42(61)11-13-43/h6-18,23,31-32,37,40,45,48,51,71H,19-22,24-30,33-36H2,1-5H3,(H,63,72)(H,65,74)(H,66,75)/t45-,48-,51+/m1/s1
• InChIKey: NCCQRFLFCUHJEV-FDOPBTOASA-N
• XLogP: 8.74
• TPSA: 181.80 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 17
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1080.34
LogP ≤ 5	8.74
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-N'-(4-fluorophenyl)-1-N-[4-[7-[4-[[4-[(2R)-2-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidine-1-carbonyl]-3,3-dimethylbutyl]piperazin-1-yl]methyl]piperidin-1-yl]-6-methoxyquinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide?

The IUPAC name of 1-N'-(4-fluorophenyl)-1-N-[4-[7-[4-[[4-[(2R)-2-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidine-1-carbonyl]-3,3-dimethylbutyl]piperazin-1-yl]methyl]piperidin-1-yl]-6-methoxyquinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide (CID 172510076) is 1-N'-(4-fluorophenyl)-1-N-[4-[7-[4-[[4-[(2R)-2-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidine-1-carbonyl]-3,3-dimethylbutyl]piperazin-1-yl]methyl]piperidin-1-yl]-6-methoxyquinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide.

What is the SMILES notation for 1-N'-(4-fluorophenyl)-1-N-[4-[7-[4-[[4-[(2R)-2-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidine-1-carbonyl]-3,3-dimethylbutyl]piperazin-1-yl]methyl]piperidin-1-yl]-6-methoxyquinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide?

The canonical SMILES for 1-N'-(4-fluorophenyl)-1-N-[4-[7-[4-[[4-[(2R)-2-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidine-1-carbonyl]-3,3-dimethylbutyl]piperazin-1-yl]methyl]piperidin-1-yl]-6-methoxyquinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide is COc1cc2c(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3)ccnc2cc1N1CCC(CN2CCN(C[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCc3ccc(-c4scnc4C)cc3)C(C)(C)C)CC2)CC1.

What is the InChIKey of 1-N'-(4-fluorophenyl)-1-N-[4-[7-[4-[[4-[(2R)-2-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidine-1-carbonyl]-3,3-dimethylbutyl]piperazin-1-yl]methyl]piperidin-1-yl]-6-methoxyquinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide?

The InChIKey is NCCQRFLFCUHJEV-FDOPBTOASA-N. The full InChI is InChI=1S/C60H70FN9O7S/c1-38-54(78-37-64-38)41-8-6-39(7-9-41)33-63-55(72)51-30-45(71)35-70(51)56(73)48(59(2,3)4)36-68-28-26-67(27-29-68)34-40-19-24-69(25-20-40)50-32-49-47(31-53(50)76-5)52(18-23-62-49)77-46-16-14-44(15-17-46)66-58(75)60(21-22-60)57(74)65-43-12-10-42(61)11-13-43/h6-18,23,31-32,37,40,45,48,51,71H,19-22,24-30,33-36H2,1-5H3,(H,63,72)(H,65,74)(H,66,75)/t45-,48-,51+/m1/s1.

What are the key properties of 1-N'-(4-fluorophenyl)-1-N-[4-[7-[4-[[4-[(2R)-2-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidine-1-carbonyl]-3,3-dimethylbutyl]piperazin-1-yl]methyl]piperidin-1-yl]-6-methoxyquinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide?

1-N'-(4-fluorophenyl)-1-N-[4-[7-[4-[[4-[(2R)-2-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidine-1-carbonyl]-3,3-dimethylbutyl]piperazin-1-yl]methyl]piperidin-1-yl]-6-methoxyquinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide has a molecular weight of 1080.34 g/mol, XLogP of 8.74, 17 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N'-(4-fluorophenyl)-1-N-[4-[7-[4-[[4-[(2R)-2-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidine-1-carbonyl]-3,3-dimethylbutyl]piperazin-1-yl]methyl]piperidin-1-yl]-6-methoxyquinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 172510076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).