1-N'-(4-fluorophenyl)-1-N-[4-[7-[4-[13-[[(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]-13-oxotridecanoyl]piperidin-1-yl]-6-methoxyquinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide

C67H81FN8O9S — CID 172509873

About 1-N'-(4-fluorophenyl)-1-N-[4-[7-[4-[13-[[(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]-13-oxotridecanoyl]piperidin-1-yl]-6-methoxyquinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide

1-N'-(4-fluorophenyl)-1-N-[4-[7-[4-[13-[[(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]-13-oxotridecanoyl]piperidin-1-yl]-6-methoxyquinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide (PubChem CID 172509873) has the molecular formula C67H81FN8O9S and a molecular weight of 1193.50 g/mol. Its IUPAC name is 1-N'-(4-fluorophenyl)-1-N-[4-[7-[4-[13-[[(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]-13-oxotridecanoyl]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-[13-[[(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]-13-oxotridecanoyl]piperidin-1-yl]-6-methoxyquinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide
• PubChem CID: 172509873
• Molecular Formula: C67H81FN8O9S
• Molecular Weight: 1193.50 g/mol
• Exact Mass: 1192.58
• IUPAC Name: 1-N'-(4-fluorophenyl)-1-N-[4-[7-[4-[13-[[(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]-13-oxotridecanoyl]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(C(=O)CCCCCCCCCCCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)(C)C)CC1
• InChI: InChI=1S/C67H81FN8O9S/c1-43-60(86-42-71-43)46-19-17-44(18-20-46)40-70-62(80)55-37-50(77)41-76(55)63(81)61(66(2,3)4)74-59(79)16-14-12-10-8-6-7-9-11-13-15-56(78)45-30-35-75(36-31-45)54-39-53-52(38-58(54)84-5)57(29-34-69-53)85-51-27-25-49(26-28-51)73-65(83)67(32-33-67)64(82)72-48-23-21-47(68)22-24-48/h17-29,34,38-39,42,45,50,55,61,77H,6-16,30-33,35-37,40-41H2,1-5H3,(H,70,80)(H,72,82)(H,73,83)(H,74,79)/t50-,55+,61-/m1/s1
• InChIKey: CDKREPKEMKJSJK-MXEISZGISA-N
• XLogP: 11.85
• TPSA: 221.49 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 27
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1193.50
LogP ≤ 5	11.85
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[13-[[(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]-13-oxotridecanoyl]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-[13-[[(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]-13-oxotridecanoyl]piperidin-1-yl]-6-methoxyquinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide (CID 172509873) is 1-N'-(4-fluorophenyl)-1-N-[4-[7-[4-[13-[[(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]-13-oxotridecanoyl]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-[13-[[(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]-13-oxotridecanoyl]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-[13-[[(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]-13-oxotridecanoyl]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(C(=O)CCCCCCCCCCCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)(C)C)CC1.

What is the InChIKey of 1-N'-(4-fluorophenyl)-1-N-[4-[7-[4-[13-[[(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]-13-oxotridecanoyl]piperidin-1-yl]-6-methoxyquinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide?

The InChIKey is CDKREPKEMKJSJK-MXEISZGISA-N. The full InChI is InChI=1S/C67H81FN8O9S/c1-43-60(86-42-71-43)46-19-17-44(18-20-46)40-70-62(80)55-37-50(77)41-76(55)63(81)61(66(2,3)4)74-59(79)16-14-12-10-8-6-7-9-11-13-15-56(78)45-30-35-75(36-31-45)54-39-53-52(38-58(54)84-5)57(29-34-69-53)85-51-27-25-49(26-28-51)73-65(83)67(32-33-67)64(82)72-48-23-21-47(68)22-24-48/h17-29,34,38-39,42,45,50,55,61,77H,6-16,30-33,35-37,40-41H2,1-5H3,(H,70,80)(H,72,82)(H,73,83)(H,74,79)/t50-,55+,61-/m1/s1.

What are the key properties of 1-N'-(4-fluorophenyl)-1-N-[4-[7-[4-[13-[[(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]-13-oxotridecanoyl]piperidin-1-yl]-6-methoxyquinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide?

1-N'-(4-fluorophenyl)-1-N-[4-[7-[4-[13-[[(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]-13-oxotridecanoyl]piperidin-1-yl]-6-methoxyquinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide has a molecular weight of 1193.50 g/mol, XLogP of 11.85, 27 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-[13-[[(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]-13-oxotridecanoyl]piperidin-1-yl]-6-methoxyquinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 172509873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).