1-N'-(4-fluorophenyl)-1-N-[4-[7-[4-[[3-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]azetidin-1-yl]methyl]piperidin-1-yl]-6-methoxyquinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide

C58H66FN9O7S — CID 172509820

About 1-N'-(4-fluorophenyl)-1-N-[4-[7-[4-[[3-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]azetidin-1-yl]methyl]piperidin-1-yl]-6-methoxyquinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide

1-N'-(4-fluorophenyl)-1-N-[4-[7-[4-[[3-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]azetidin-1-yl]methyl]piperidin-1-yl]-6-methoxyquinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide (PubChem CID 172509820) has the molecular formula C58H66FN9O7S and a molecular weight of 1052.29 g/mol. Its IUPAC name is 1-N'-(4-fluorophenyl)-1-N-[4-[7-[4-[[3-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]azetidin-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-[[3-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]azetidin-1-yl]methyl]piperidin-1-yl]-6-methoxyquinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide
• PubChem CID: 172509820
• Molecular Formula: C58H66FN9O7S
• Molecular Weight: 1052.29 g/mol
• Exact Mass: 1051.48
• IUPAC Name: 1-N'-(4-fluorophenyl)-1-N-[4-[7-[4-[[3-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]azetidin-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(CN2CC(N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCc3ccc(-c4scnc4C)cc3)C(C)(C)C)C2)CC1
• InChI: InChI=1S/C58H66FN9O7S/c1-35-51(76-34-62-35)38-8-6-36(7-9-38)29-61-53(70)48-26-43(69)33-68(48)54(71)52(57(2,3)4)63-42-31-66(32-42)30-37-19-24-67(25-20-37)47-28-46-45(27-50(47)74-5)49(18-23-60-46)75-44-16-14-41(15-17-44)65-56(73)58(21-22-58)55(72)64-40-12-10-39(59)11-13-40/h6-18,23,27-28,34,37,42-43,48,52,63,69H,19-22,24-26,29-33H2,1-5H3,(H,61,70)(H,64,72)(H,65,73)/t43-,48+,52-/m1/s1
• InChIKey: NURALPHJLZGWFU-GYPJNVOQSA-N
• XLogP: 8.15
• TPSA: 190.59 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 17
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1052.29
LogP ≤ 5	8.15
H-Bond Donors ≤ 5	5
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-[[3-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]azetidin-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-[[3-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]azetidin-1-yl]methyl]piperidin-1-yl]-6-methoxyquinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide (CID 172509820) is 1-N'-(4-fluorophenyl)-1-N-[4-[7-[4-[[3-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]azetidin-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-[[3-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]azetidin-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-[[3-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]azetidin-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(CN2CC(N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCc3ccc(-c4scnc4C)cc3)C(C)(C)C)C2)CC1.

What is the InChIKey of 1-N'-(4-fluorophenyl)-1-N-[4-[7-[4-[[3-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]azetidin-1-yl]methyl]piperidin-1-yl]-6-methoxyquinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide?

The InChIKey is NURALPHJLZGWFU-GYPJNVOQSA-N. The full InChI is InChI=1S/C58H66FN9O7S/c1-35-51(76-34-62-35)38-8-6-36(7-9-38)29-61-53(70)48-26-43(69)33-68(48)54(71)52(57(2,3)4)63-42-31-66(32-42)30-37-19-24-67(25-20-37)47-28-46-45(27-50(47)74-5)49(18-23-60-46)75-44-16-14-41(15-17-44)65-56(73)58(21-22-58)55(72)64-40-12-10-39(59)11-13-40/h6-18,23,27-28,34,37,42-43,48,52,63,69H,19-22,24-26,29-33H2,1-5H3,(H,61,70)(H,64,72)(H,65,73)/t43-,48+,52-/m1/s1.

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

1-N'-(4-fluorophenyl)-1-N-[4-[7-[4-[[3-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]azetidin-1-yl]methyl]piperidin-1-yl]-6-methoxyquinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide has a molecular weight of 1052.29 g/mol, XLogP of 8.15, 17 rotatable bonds, 5 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-[[3-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]azetidin-1-yl]methyl]piperidin-1-yl]-6-methoxyquinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 172509820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).