N-[3-[5-[4-[7-(difluoromethyl)-1-(7-methoxy-1,3-dimethyl-2-oxoquinolin-5-yl)-3,4-dihydro-2H-quinolin-6-yl]pyrazol-1-yl]pentylamino]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide

C58H68F3N9O6S — CID 177223839

About N-[3-[5-[4-[7-(difluoromethyl)-1-(7-methoxy-1,3-dimethyl-2-oxoquinolin-5-yl)-3,4-dihydro-2H-quinolin-6-yl]pyrazol-1-yl]pentylamino]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide

N-[3-[5-[4-[7-(difluoromethyl)-1-(7-methoxy-1,3-dimethyl-2-oxoquinolin-5-yl)-3,4-dihydro-2H-quinolin-6-yl]pyrazol-1-yl]pentylamino]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide (PubChem CID 177223839) has the molecular formula C58H68F3N9O6S and a molecular weight of 1076.30 g/mol. Its IUPAC name is N-[3-[5-[4-[7-(difluoromethyl)-1-(7-methoxy-1,3-dimethyl-2-oxoquinolin-5-yl)-3,4-dihydro-2H-quinolin-6-yl]pyrazol-1-yl]pentylamino]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-[5-[4-[7-(difluoromethyl)-1-(7-methoxy-1,3-dimethyl-2-oxoquinolin-5-yl)-3,4-dihydro-2H-quinolin-6-yl]pyrazol-1-yl]pentylamino]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide
• PubChem CID: 177223839
• Molecular Formula: C58H68F3N9O6S
• Molecular Weight: 1076.30 g/mol
• Exact Mass: 1075.50
• IUPAC Name: N-[3-[5-[4-[7-(difluoromethyl)-1-(7-methoxy-1,3-dimethyl-2-oxoquinolin-5-yl)-3,4-dihydro-2H-quinolin-6-yl]pyrazol-1-yl]pentylamino]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide
• SMILES: COc1cc(N2CCCc3cc(-c4cnn(CCCCCNC(=O)CC(NC(=O)C5CCCN5C(=O)C(NC(=O)C5(F)CC5)C(C)(C)C)c5ccc(-c6scnc6C)cc5)c4)c(C(F)F)cc32)c2cc(C)c(=O)n(C)c2c1
• InChI: InChI=1S/C58H68F3N9O6S/c1-34-25-43-47(67(6)54(34)73)27-40(76-7)28-48(43)69-23-11-13-38-26-41(42(52(59)60)29-46(38)69)39-31-64-68(32-39)22-10-8-9-21-62-49(71)30-44(36-15-17-37(18-16-36)50-35(2)63-33-77-50)65-53(72)45-14-12-24-70(45)55(74)51(57(3,4)5)66-56(75)58(61)19-20-58/h15-18,25-29,31-33,44-45,51-52H,8-14,19-24,30H2,1-7H3,(H,62,71)(H,65,72)(H,66,75)
• InChIKey: HXYSCRFKFYVMMD-UHFFFAOYSA-N
• XLogP: 9.73
• TPSA: 172.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 19
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1076.30
LogP ≤ 5	9.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[5-[4-[7-(difluoromethyl)-1-(7-methoxy-1,3-dimethyl-2-oxoquinolin-5-yl)-3,4-dihydro-2H-quinolin-6-yl]pyrazol-1-yl]pentylamino]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide?

The IUPAC name of N-[3-[5-[4-[7-(difluoromethyl)-1-(7-methoxy-1,3-dimethyl-2-oxoquinolin-5-yl)-3,4-dihydro-2H-quinolin-6-yl]pyrazol-1-yl]pentylamino]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide (CID 177223839) is N-[3-[5-[4-[7-(difluoromethyl)-1-(7-methoxy-1,3-dimethyl-2-oxoquinolin-5-yl)-3,4-dihydro-2H-quinolin-6-yl]pyrazol-1-yl]pentylamino]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for N-[3-[5-[4-[7-(difluoromethyl)-1-(7-methoxy-1,3-dimethyl-2-oxoquinolin-5-yl)-3,4-dihydro-2H-quinolin-6-yl]pyrazol-1-yl]pentylamino]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide?

The canonical SMILES for N-[3-[5-[4-[7-(difluoromethyl)-1-(7-methoxy-1,3-dimethyl-2-oxoquinolin-5-yl)-3,4-dihydro-2H-quinolin-6-yl]pyrazol-1-yl]pentylamino]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide is COc1cc(N2CCCc3cc(-c4cnn(CCCCCNC(=O)CC(NC(=O)C5CCCN5C(=O)C(NC(=O)C5(F)CC5)C(C)(C)C)c5ccc(-c6scnc6C)cc5)c4)c(C(F)F)cc32)c2cc(C)c(=O)n(C)c2c1.

What is the InChIKey of N-[3-[5-[4-[7-(difluoromethyl)-1-(7-methoxy-1,3-dimethyl-2-oxoquinolin-5-yl)-3,4-dihydro-2H-quinolin-6-yl]pyrazol-1-yl]pentylamino]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide?

The InChIKey is HXYSCRFKFYVMMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H68F3N9O6S/c1-34-25-43-47(67(6)54(34)73)27-40(76-7)28-48(43)69-23-11-13-38-26-41(42(52(59)60)29-46(38)69)39-31-64-68(32-39)22-10-8-9-21-62-49(71)30-44(36-15-17-37(18-16-36)50-35(2)63-33-77-50)65-53(72)45-14-12-24-70(45)55(74)51(57(3,4)5)66-56(75)58(61)19-20-58/h15-18,25-29,31-33,44-45,51-52H,8-14,19-24,30H2,1-7H3,(H,62,71)(H,65,72)(H,66,75).

What are the key properties of N-[3-[5-[4-[7-(difluoromethyl)-1-(7-methoxy-1,3-dimethyl-2-oxoquinolin-5-yl)-3,4-dihydro-2H-quinolin-6-yl]pyrazol-1-yl]pentylamino]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide?

N-[3-[5-[4-[7-(difluoromethyl)-1-(7-methoxy-1,3-dimethyl-2-oxoquinolin-5-yl)-3,4-dihydro-2H-quinolin-6-yl]pyrazol-1-yl]pentylamino]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide has a molecular weight of 1076.30 g/mol, XLogP of 9.73, 19 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[5-[4-[7-(difluoromethyl)-1-(7-methoxy-1,3-dimethyl-2-oxoquinolin-5-yl)-3,4-dihydro-2H-quinolin-6-yl]pyrazol-1-yl]pentylamino]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 177223839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).