1-N'-(4-fluorophenyl)-1-N-[4-[7-[4-[3-[[(2S)-1-[(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]-3-oxopropoxy]piperidin-1-yl]-6-methoxyquinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide

C57H63FN8O9S — CID 172509768

About 1-N'-(4-fluorophenyl)-1-N-[4-[7-[4-[3-[[(2S)-1-[(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]-3-oxopropoxy]piperidin-1-yl]-6-methoxyquinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide

1-N'-(4-fluorophenyl)-1-N-[4-[7-[4-[3-[[(2S)-1-[(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]-3-oxopropoxy]piperidin-1-yl]-6-methoxyquinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide (PubChem CID 172509768) has the molecular formula C57H63FN8O9S and a molecular weight of 1055.24 g/mol. Its IUPAC name is 1-N'-(4-fluorophenyl)-1-N-[4-[7-[4-[3-[[(2S)-1-[(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]-3-oxopropoxy]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-[(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]-3-oxopropoxy]piperidin-1-yl]-6-methoxyquinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide
• PubChem CID: 172509768
• Molecular Formula: C57H63FN8O9S
• Molecular Weight: 1055.24 g/mol
• Exact Mass: 1054.44
• IUPAC Name: 1-N'-(4-fluorophenyl)-1-N-[4-[7-[4-[3-[[(2S)-1-[(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]-3-oxopropoxy]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(OCCC(=O)N[C@H](C(=O)N2C[C@H](O)CC2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)(C)C)CC1
• InChI: InChI=1S/C57H63FN8O9S/c1-34-50(76-33-61-34)36-8-6-35(7-9-36)31-60-52(69)46-28-40(67)32-66(46)53(70)51(56(2,3)4)64-49(68)21-27-74-41-19-25-65(26-20-41)45-30-44-43(29-48(45)73-5)47(18-24-59-44)75-42-16-14-39(15-17-42)63-55(72)57(22-23-57)54(71)62-38-12-10-37(58)11-13-38/h6-18,24,29-30,33,40-41,46,51,67H,19-23,25-28,31-32H2,1-5H3,(H,60,69)(H,62,71)(H,63,72)(H,64,68)/t40-,46?,51-/m1/s1
• InChIKey: CDKBJXHUHGVYSY-MXRQTYHNSA-N
• XLogP: 8.15
• TPSA: 213.65 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 18
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1055.24
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-[(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]-3-oxopropoxy]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-[(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]-3-oxopropoxy]piperidin-1-yl]-6-methoxyquinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide (CID 172509768) is 1-N'-(4-fluorophenyl)-1-N-[4-[7-[4-[3-[[(2S)-1-[(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]-3-oxopropoxy]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-[(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]-3-oxopropoxy]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-[(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]-3-oxopropoxy]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(OCCC(=O)N[C@H](C(=O)N2C[C@H](O)CC2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)(C)C)CC1.

What is the InChIKey of 1-N'-(4-fluorophenyl)-1-N-[4-[7-[4-[3-[[(2S)-1-[(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]-3-oxopropoxy]piperidin-1-yl]-6-methoxyquinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide?

The InChIKey is CDKBJXHUHGVYSY-MXRQTYHNSA-N. The full InChI is InChI=1S/C57H63FN8O9S/c1-34-50(76-33-61-34)36-8-6-35(7-9-36)31-60-52(69)46-28-40(67)32-66(46)53(70)51(56(2,3)4)64-49(68)21-27-74-41-19-25-65(26-20-41)45-30-44-43(29-48(45)73-5)47(18-24-59-44)75-42-16-14-39(15-17-42)63-55(72)57(22-23-57)54(71)62-38-12-10-37(58)11-13-38/h6-18,24,29-30,33,40-41,46,51,67H,19-23,25-28,31-32H2,1-5H3,(H,60,69)(H,62,71)(H,63,72)(H,64,68)/t40-,46?,51-/m1/s1.

What are the key properties of 1-N'-(4-fluorophenyl)-1-N-[4-[7-[4-[3-[[(2S)-1-[(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]-3-oxopropoxy]piperidin-1-yl]-6-methoxyquinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide?

1-N'-(4-fluorophenyl)-1-N-[4-[7-[4-[3-[[(2S)-1-[(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]-3-oxopropoxy]piperidin-1-yl]-6-methoxyquinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide has a molecular weight of 1055.24 g/mol, XLogP of 8.15, 18 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-[(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]-3-oxopropoxy]piperidin-1-yl]-6-methoxyquinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 172509768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).