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

C68H84FN9O10S — CID 172509964

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

1-N'-(4-fluorophenyl)-1-N-[4-[7-[2-[4-[2-[1-[3-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[1-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylamino]ethenyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropyl]piperidin-4-yl]oxyethoxy]piperidin-1-yl]ethoxymethyl]-6-methoxyquinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide (PubChem CID 172509964) has the molecular formula C68H84FN9O10S and a molecular weight of 1238.54 g/mol. Its IUPAC name is 1-N'-(4-fluorophenyl)-1-N-[4-[7-[2-[4-[2-[1-[3-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[1-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylamino]ethenyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropyl]piperidin-4-yl]oxyethoxy]piperidin-1-yl]ethoxymethyl]-6-methoxyquinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide.

Molecular Properties

• Compound Name: 1-N'-(4-fluorophenyl)-1-N-[4-[7-[2-[4-[2-[1-[3-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[1-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylamino]ethenyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropyl]piperidin-4-yl]oxyethoxy]piperidin-1-yl]ethoxymethyl]-6-methoxyquinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide
• PubChem CID: 172509964
• Molecular Formula: C68H84FN9O10S
• Molecular Weight: 1238.54 g/mol
• Exact Mass: 1237.60
• IUPAC Name: 1-N'-(4-fluorophenyl)-1-N-[4-[7-[2-[4-[2-[1-[3-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[1-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylamino]ethenyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropyl]piperidin-4-yl]oxyethoxy]piperidin-1-yl]ethoxymethyl]-6-methoxyquinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide
• SMILES: C=C(NCc1ccc(-c2scnc2C)cc1)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](NC(=O)CCN1CCC(OCCOC2CCN(CCOCc3cc4nccc(Oc5ccc(NC(=O)C6(C(=O)Nc7ccc(F)cc7)CC6)cc5)c4cc3OC)CC2)CC1)C(C)(C)C
• InChI: InChI=1S/C68H84FN9O10S/c1-44(71-40-46-7-9-47(10-8-46)62-45(2)72-43-89-62)58-38-52(79)41-78(58)64(81)63(67(3,4)5)75-61(80)24-32-76-28-20-53(21-29-76)86-35-36-87-54-22-30-77(31-23-54)33-34-85-42-48-37-57-56(39-60(48)84-6)59(19-27-70-57)88-55-17-15-51(16-18-55)74-66(83)68(25-26-68)65(82)73-50-13-11-49(69)12-14-50/h7-19,27,37,39,43,52-54,58,63,71,79H,1,20-26,28-36,38,40-42H2,2-6H3,(H,73,82)(H,74,83)(H,75,80)/t52-,58+,63-/m1/s1
• InChIKey: HOHOYWUECWSLBY-TYRWQOANSA-N
• XLogP: 9.63
• TPSA: 218.28 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 27
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1238.54
LogP ≤ 5	9.63
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

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-[2-[4-[2-[1-[3-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[1-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylamino]ethenyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropyl]piperidin-4-yl]oxyethoxy]piperidin-1-yl]ethoxymethyl]-6-methoxyquinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide?

The IUPAC name of 1-N'-(4-fluorophenyl)-1-N-[4-[7-[2-[4-[2-[1-[3-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[1-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylamino]ethenyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropyl]piperidin-4-yl]oxyethoxy]piperidin-1-yl]ethoxymethyl]-6-methoxyquinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide (CID 172509964) is 1-N'-(4-fluorophenyl)-1-N-[4-[7-[2-[4-[2-[1-[3-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[1-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylamino]ethenyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropyl]piperidin-4-yl]oxyethoxy]piperidin-1-yl]ethoxymethyl]-6-methoxyquinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide.

What is the SMILES notation for 1-N'-(4-fluorophenyl)-1-N-[4-[7-[2-[4-[2-[1-[3-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[1-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylamino]ethenyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropyl]piperidin-4-yl]oxyethoxy]piperidin-1-yl]ethoxymethyl]-6-methoxyquinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide?

The canonical SMILES for 1-N'-(4-fluorophenyl)-1-N-[4-[7-[2-[4-[2-[1-[3-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[1-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylamino]ethenyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropyl]piperidin-4-yl]oxyethoxy]piperidin-1-yl]ethoxymethyl]-6-methoxyquinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide is C=C(NCc1ccc(-c2scnc2C)cc1)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](NC(=O)CCN1CCC(OCCOC2CCN(CCOCc3cc4nccc(Oc5ccc(NC(=O)C6(C(=O)Nc7ccc(F)cc7)CC6)cc5)c4cc3OC)CC2)CC1)C(C)(C)C.

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

The InChIKey is HOHOYWUECWSLBY-TYRWQOANSA-N. The full InChI is InChI=1S/C68H84FN9O10S/c1-44(71-40-46-7-9-47(10-8-46)62-45(2)72-43-89-62)58-38-52(79)41-78(58)64(81)63(67(3,4)5)75-61(80)24-32-76-28-20-53(21-29-76)86-35-36-87-54-22-30-77(31-23-54)33-34-85-42-48-37-57-56(39-60(48)84-6)59(19-27-70-57)88-55-17-15-51(16-18-55)74-66(83)68(25-26-68)65(82)73-50-13-11-49(69)12-14-50/h7-19,27,37,39,43,52-54,58,63,71,79H,1,20-26,28-36,38,40-42H2,2-6H3,(H,73,82)(H,74,83)(H,75,80)/t52-,58+,63-/m1/s1.

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

1-N'-(4-fluorophenyl)-1-N-[4-[7-[2-[4-[2-[1-[3-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[1-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylamino]ethenyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropyl]piperidin-4-yl]oxyethoxy]piperidin-1-yl]ethoxymethyl]-6-methoxyquinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide has a molecular weight of 1238.54 g/mol, XLogP of 9.63, 27 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N'-(4-fluorophenyl)-1-N-[4-[7-[2-[4-[2-[1-[3-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[1-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylamino]ethenyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropyl]piperidin-4-yl]oxyethoxy]piperidin-1-yl]ethoxymethyl]-6-methoxyquinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 172509964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).