N-[4-[7-(difluoromethyl)-4-[1-[6-[7-(difluoromethyl)-4-[4-[6-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1,3-dimethyl-2-oxobenzimidazol-4-yl]morpholin-2-yl]-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1,3-dimethyl-2-oxobenzimidazol-4-yl]piperidin-3-yl]-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-2-(dimethylamino)-6-pyrrolidin-1-ylphenyl]-N-methylformamide
C83H92F6N18O4 — CID 138655262
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACN-[4-[7-(difluoromethyl)-4-[1-[6-[7-(difluoromethyl)-4-[4-[6-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1,3-dimethyl-2-oxobenzimidazol-4-yl]morpholin-2-yl]-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1,3-dimethyl-2-oxobenzimidazol-4-yl]piperidin-3-yl]-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-2-(dimethylamino)-6-pyrrolidin-1-ylphenyl]-N-methylformamide
SMILESCN(C)c1cc(N2CCC(C3CCCN(c4cc(N5CCC(C6CN(c7cc(N8CCCc9cc(-c%10cnn(C)c%10)c(C(F)F)cc98)cc8c7n(C)c(=O)n8C)CCO6)c6cc(-c7cnn(C)c7)c(C(F)F)cc65)cc5c4n(C)c(=O)n5C)C3)c3cc(-c4cnn(C)c4)c(C(F)F)cc32)cc(N2CCCC2)c1N(C)C=O
InChIInChI=1S/C83H92F6N18O4/c1-93(2)69-28-53(31-72(76(69)94(3)47-108)102-19-11-12-20-102)106-23-17-56(61-34-59(51-40-91-96(5)43-51)64(80(86)87)37-67(61)106)49-16-13-21-103(45-49)73-33-55(30-71-77(73)100(9)82(109)99(71)8)107-24-18-57(62-35-60(52-41-92-97(6)44-52)65(81(88)89)38-68(62)107)75-46-104(25-26-111-75)74-32-54(29-70-78(74)101(10)83(110)98(70)7)105-22-14-15-48-27-58(50-39-90-95(4)42-50)63(79(84)85)36-66(48)105/h27-44,47,49,56-57,75,79-81H,11-26,45-46H2,1-10H3
InChIKeySIBNAQVRDDNMSX-UHFFFAOYSA-N
MW1519.76 g/mol
LogP14.50
Rot. Bonds17
About N-[4-[7-(difluoromethyl)-4-[1-[6-[7-(difluoromethyl)-4-[4-[6-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1,3-dimethyl-2-oxobenzimidazol-4-yl]morpholin-2-yl]-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1,3-dimethyl-2-oxobenzimidazol-4-yl]piperidin-3-yl]-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-2-(dimethylamino)-6-pyrrolidin-1-ylphenyl]-N-methylformamide
N-[4-[7-(difluoromethyl)-4-[1-[6-[7-(difluoromethyl)-4-[4-[6-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1,3-dimethyl-2-oxobenzimidazol-4-yl]morpholin-2-yl]-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1,3-dimethyl-2-oxobenzimidazol-4-yl]piperidin-3-yl]-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-2-(dimethylamino)-6-pyrrolidin-1-ylphenyl]-N-methylformamide (PubChem CID 138655262) has the molecular formula C83H92F6N18O4 and a molecular weight of 1519.76 g/mol. Its IUPAC name is N-[4-[7-(difluoromethyl)-4-[1-[6-[7-(difluoromethyl)-4-[4-[6-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1,3-dimethyl-2-oxobenzimidazol-4-yl]morpholin-2-yl]-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1,3-dimethyl-2-oxobenzimidazol-4-yl]piperidin-3-yl]-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-2-(dimethylamino)-6-pyrrolidin-1-ylphenyl]-N-methylformamide.
Molecular Properties
| Compound Name | N-[4-[7-(difluoromethyl)-4-[1-[6-[7-(difluoromethyl)-4-[4-[6-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1,3-dimethyl-2-oxobenzimidazol-4-yl]morpholin-2-yl]-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1,3-dimethyl-2-oxobenzimidazol-4-yl]piperidin-3-yl]-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-2-(dimethylamino)-6-pyrrolidin-1-ylphenyl]-N-methylformamide |
|---|---|
| PubChem CID | 138655262 |
| Molecular Formula | C83H92F6N18O4 |
| Molecular Weight | 1519.76 g/mol |
| Exact Mass | 1518.75 |
| IUPAC Name | N-[4-[7-(difluoromethyl)-4-[1-[6-[7-(difluoromethyl)-4-[4-[6-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1,3-dimethyl-2-oxobenzimidazol-4-yl]morpholin-2-yl]-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1,3-dimethyl-2-oxobenzimidazol-4-yl]piperidin-3-yl]-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-2-(dimethylamino)-6-pyrrolidin-1-ylphenyl]-N-methylformamide |
| SMILES | CN(C)c1cc(N2CCC(C3CCCN(c4cc(N5CCC(C6CN(c7cc(N8CCCc9cc(-c%10cnn(C)c%10)c(C(F)F)cc98)cc8c7n(C)c(=O)n8C)CCO6)c6cc(-c7cnn(C)c7)c(C(F)F)cc65)cc5c4n(C)c(=O)n5C)C3)c3cc(-c4cnn(C)c4)c(C(F)F)cc32)cc(N2CCCC2)c1N(C)C=O |
| InChI | InChI=1S/C83H92F6N18O4/c1-93(2)69-28-53(31-72(76(69)94(3)47-108)102-19-11-12-20-102)106-23-17-56(61-34-59(51-40-91-96(5)43-51)64(80(86)87)37-67(61)106)49-16-13-21-103(45-49)73-33-55(30-71-77(73)100(9)82(109)99(71)8)107-24-18-57(62-35-60(52-41-92-97(6)44-52)65(81(88)89)38-68(62)107)75-46-104(25-26-111-75)74-32-54(29-70-78(74)101(10)83(110)98(70)7)105-22-14-15-48-27-58(50-39-90-95(4)42-50)63(79(84)85)36-66(48)105/h27-44,47,49,56-57,75,79-81H,11-26,45-46H2,1-10H3 |
| InChIKey | SIBNAQVRDDNMSX-UHFFFAOYSA-N |
| XLogP | 14.50 |
| TPSA | 159.54 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 21 |
| Rotatable Bonds | 17 |
| Heavy Atoms | 111 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1519.76 |
| LogP ≤ 5 | 14.50 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 21 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of N-[4-[7-(difluoromethyl)-4-[1-[6-[7-(difluoromethyl)-4-[4-[6-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1,3-dimethyl-2-oxobenzimidazol-4-yl]morpholin-2-yl]-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1,3-dimethyl-2-oxobenzimidazol-4-yl]piperidin-3-yl]-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-2-(dimethylamino)-6-pyrrolidin-1-ylphenyl]-N-methylformamide?
The IUPAC name of N-[4-[7-(difluoromethyl)-4-[1-[6-[7-(difluoromethyl)-4-[4-[6-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1,3-dimethyl-2-oxobenzimidazol-4-yl]morpholin-2-yl]-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1,3-dimethyl-2-oxobenzimidazol-4-yl]piperidin-3-yl]-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-2-(dimethylamino)-6-pyrrolidin-1-ylphenyl]-N-methylformamide (CID 138655262) is N-[4-[7-(difluoromethyl)-4-[1-[6-[7-(difluoromethyl)-4-[4-[6-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1,3-dimethyl-2-oxobenzimidazol-4-yl]morpholin-2-yl]-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1,3-dimethyl-2-oxobenzimidazol-4-yl]piperidin-3-yl]-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-2-(dimethylamino)-6-pyrrolidin-1-ylphenyl]-N-methylformamide.
What is the SMILES notation for N-[4-[7-(difluoromethyl)-4-[1-[6-[7-(difluoromethyl)-4-[4-[6-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1,3-dimethyl-2-oxobenzimidazol-4-yl]morpholin-2-yl]-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1,3-dimethyl-2-oxobenzimidazol-4-yl]piperidin-3-yl]-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-2-(dimethylamino)-6-pyrrolidin-1-ylphenyl]-N-methylformamide?
The canonical SMILES for N-[4-[7-(difluoromethyl)-4-[1-[6-[7-(difluoromethyl)-4-[4-[6-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1,3-dimethyl-2-oxobenzimidazol-4-yl]morpholin-2-yl]-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1,3-dimethyl-2-oxobenzimidazol-4-yl]piperidin-3-yl]-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-2-(dimethylamino)-6-pyrrolidin-1-ylphenyl]-N-methylformamide is CN(C)c1cc(N2CCC(C3CCCN(c4cc(N5CCC(C6CN(c7cc(N8CCCc9cc(-c%10cnn(C)c%10)c(C(F)F)cc98)cc8c7n(C)c(=O)n8C)CCO6)c6cc(-c7cnn(C)c7)c(C(F)F)cc65)cc5c4n(C)c(=O)n5C)C3)c3cc(-c4cnn(C)c4)c(C(F)F)cc32)cc(N2CCCC2)c1N(C)C=O.
What is the InChIKey of N-[4-[7-(difluoromethyl)-4-[1-[6-[7-(difluoromethyl)-4-[4-[6-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1,3-dimethyl-2-oxobenzimidazol-4-yl]morpholin-2-yl]-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1,3-dimethyl-2-oxobenzimidazol-4-yl]piperidin-3-yl]-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-2-(dimethylamino)-6-pyrrolidin-1-ylphenyl]-N-methylformamide?
The InChIKey is SIBNAQVRDDNMSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C83H92F6N18O4/c1-93(2)69-28-53(31-72(76(69)94(3)47-108)102-19-11-12-20-102)106-23-17-56(61-34-59(51-40-91-96(5)43-51)64(80(86)87)37-67(61)106)49-16-13-21-103(45-49)73-33-55(30-71-77(73)100(9)82(109)99(71)8)107-24-18-57(62-35-60(52-41-92-97(6)44-52)65(81(88)89)38-68(62)107)75-46-104(25-26-111-75)74-32-54(29-70-78(74)101(10)83(110)98(70)7)105-22-14-15-48-27-58(50-39-90-95(4)42-50)63(79(84)85)36-66(48)105/h27-44,47,49,56-57,75,79-81H,11-26,45-46H2,1-10H3.
What are the key properties of N-[4-[7-(difluoromethyl)-4-[1-[6-[7-(difluoromethyl)-4-[4-[6-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1,3-dimethyl-2-oxobenzimidazol-4-yl]morpholin-2-yl]-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1,3-dimethyl-2-oxobenzimidazol-4-yl]piperidin-3-yl]-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-2-(dimethylamino)-6-pyrrolidin-1-ylphenyl]-N-methylformamide?
N-[4-[7-(difluoromethyl)-4-[1-[6-[7-(difluoromethyl)-4-[4-[6-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1,3-dimethyl-2-oxobenzimidazol-4-yl]morpholin-2-yl]-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1,3-dimethyl-2-oxobenzimidazol-4-yl]piperidin-3-yl]-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-2-(dimethylamino)-6-pyrrolidin-1-ylphenyl]-N-methylformamide has a molecular weight of 1519.76 g/mol, XLogP of 14.50, 17 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[7-(difluoromethyl)-4-[1-[6-[7-(difluoromethyl)-4-[4-[6-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1,3-dimethyl-2-oxobenzimidazol-4-yl]morpholin-2-yl]-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1,3-dimethyl-2-oxobenzimidazol-4-yl]piperidin-3-yl]-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-2-(dimethylamino)-6-pyrrolidin-1-ylphenyl]-N-methylformamide is sourced from PubChem (CID 138655262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 138655262 — identifiers, structure, computed properties (public domain)
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