N-[2-[4-[7-(difluoromethyl)-1-[5-(methylcarbamoyl)-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-3,4-dihydro-2H-quinolin-6-yl]pyrazol-1-yl]ethyl]-N'-[(2S)-3,3-dimethyl-1-[(2S)-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]-4-oxopyrrolidin-1-yl]-1-oxobutan-2-yl]hexanediamide

C56H70F2N12O7S — CID 154690285

About N-[2-[4-[7-(difluoromethyl)-1-[5-(methylcarbamoyl)-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-3,4-dihydro-2H-quinolin-6-yl]pyrazol-1-yl]ethyl]-N'-[(2S)-3,3-dimethyl-1-[(2S)-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]-4-oxopyrrolidin-1-yl]-1-oxobutan-2-yl]hexanediamide

N-[2-[4-[7-(difluoromethyl)-1-[5-(methylcarbamoyl)-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-3,4-dihydro-2H-quinolin-6-yl]pyrazol-1-yl]ethyl]-N'-[(2S)-3,3-dimethyl-1-[(2S)-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]-4-oxopyrrolidin-1-yl]-1-oxobutan-2-yl]hexanediamide (PubChem CID 154690285) has the molecular formula C56H70F2N12O7S and a molecular weight of 1093.32 g/mol. Its IUPAC name is N-[2-[4-[7-(difluoromethyl)-1-[5-(methylcarbamoyl)-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-3,4-dihydro-2H-quinolin-6-yl]pyrazol-1-yl]ethyl]-N'-[(2S)-3,3-dimethyl-1-[(2S)-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]-4-oxopyrrolidin-1-yl]-1-oxobutan-2-yl]hexanediamide.

Molecular Properties

• Compound Name: N-[2-[4-[7-(difluoromethyl)-1-[5-(methylcarbamoyl)-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-3,4-dihydro-2H-quinolin-6-yl]pyrazol-1-yl]ethyl]-N'-[(2S)-3,3-dimethyl-1-[(2S)-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]-4-oxopyrrolidin-1-yl]-1-oxobutan-2-yl]hexanediamide
• PubChem CID: 154690285
• Molecular Formula: C56H70F2N12O7S
• Molecular Weight: 1093.32 g/mol
• Exact Mass: 1092.52
• IUPAC Name: N-[2-[4-[7-(difluoromethyl)-1-[5-(methylcarbamoyl)-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-3,4-dihydro-2H-quinolin-6-yl]pyrazol-1-yl]ethyl]-N'-[(2S)-3,3-dimethyl-1-[(2S)-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]-4-oxopyrrolidin-1-yl]-1-oxobutan-2-yl]hexanediamide
• SMILES: CNC(=O)N1CCc2c(c(N3CCCc4cc(-c5cnn(CCNC(=O)CCCCC(=O)N[C@H](C(=O)N6CC(=O)C[C@H]6C(=O)NCc6ccc(-c7scnc7C)cc6)C(C)(C)C)c5)c(C(F)F)cc43)nn2C2CCOCC2)C1
• InChI: InChI=1S/C56H70F2N12O7S/c1-34-49(78-33-62-34)36-14-12-35(13-15-36)28-61-53(74)46-26-40(71)31-69(46)54(75)50(56(2,3)4)64-48(73)11-7-6-10-47(72)60-19-22-67-30-38(29-63-67)41-25-37-9-8-20-68(45(37)27-42(41)51(57)58)52-43-32-66(55(76)59-5)21-16-44(43)70(65-52)39-17-23-77-24-18-39/h12-15,25,27,29-30,33,39,46,50-51H,6-11,16-24,26,28,31-32H2,1-5H3,(H,59,76)(H,60,72)(H,61,74)(H,64,73)/t46-,50+/m0/s1
• InChIKey: VZKGLTNFKCGBGX-XYQMRWRLSA-N
• XLogP: 6.94
• TPSA: 218.02 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 18
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1093.32
LogP ≤ 5	6.94
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[7-(difluoromethyl)-1-[5-(methylcarbamoyl)-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-3,4-dihydro-2H-quinolin-6-yl]pyrazol-1-yl]ethyl]-N'-[(2S)-3,3-dimethyl-1-[(2S)-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]-4-oxopyrrolidin-1-yl]-1-oxobutan-2-yl]hexanediamide?

The IUPAC name of N-[2-[4-[7-(difluoromethyl)-1-[5-(methylcarbamoyl)-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-3,4-dihydro-2H-quinolin-6-yl]pyrazol-1-yl]ethyl]-N'-[(2S)-3,3-dimethyl-1-[(2S)-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]-4-oxopyrrolidin-1-yl]-1-oxobutan-2-yl]hexanediamide (CID 154690285) is N-[2-[4-[7-(difluoromethyl)-1-[5-(methylcarbamoyl)-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-3,4-dihydro-2H-quinolin-6-yl]pyrazol-1-yl]ethyl]-N'-[(2S)-3,3-dimethyl-1-[(2S)-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]-4-oxopyrrolidin-1-yl]-1-oxobutan-2-yl]hexanediamide.

What is the SMILES notation for N-[2-[4-[7-(difluoromethyl)-1-[5-(methylcarbamoyl)-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-3,4-dihydro-2H-quinolin-6-yl]pyrazol-1-yl]ethyl]-N'-[(2S)-3,3-dimethyl-1-[(2S)-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]-4-oxopyrrolidin-1-yl]-1-oxobutan-2-yl]hexanediamide?

The canonical SMILES for N-[2-[4-[7-(difluoromethyl)-1-[5-(methylcarbamoyl)-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-3,4-dihydro-2H-quinolin-6-yl]pyrazol-1-yl]ethyl]-N'-[(2S)-3,3-dimethyl-1-[(2S)-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]-4-oxopyrrolidin-1-yl]-1-oxobutan-2-yl]hexanediamide is CNC(=O)N1CCc2c(c(N3CCCc4cc(-c5cnn(CCNC(=O)CCCCC(=O)N[C@H](C(=O)N6CC(=O)C[C@H]6C(=O)NCc6ccc(-c7scnc7C)cc6)C(C)(C)C)c5)c(C(F)F)cc43)nn2C2CCOCC2)C1.

What is the InChIKey of N-[2-[4-[7-(difluoromethyl)-1-[5-(methylcarbamoyl)-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-3,4-dihydro-2H-quinolin-6-yl]pyrazol-1-yl]ethyl]-N'-[(2S)-3,3-dimethyl-1-[(2S)-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]-4-oxopyrrolidin-1-yl]-1-oxobutan-2-yl]hexanediamide?

The InChIKey is VZKGLTNFKCGBGX-XYQMRWRLSA-N. The full InChI is InChI=1S/C56H70F2N12O7S/c1-34-49(78-33-62-34)36-14-12-35(13-15-36)28-61-53(74)46-26-40(71)31-69(46)54(75)50(56(2,3)4)64-48(73)11-7-6-10-47(72)60-19-22-67-30-38(29-63-67)41-25-37-9-8-20-68(45(37)27-42(41)51(57)58)52-43-32-66(55(76)59-5)21-16-44(43)70(65-52)39-17-23-77-24-18-39/h12-15,25,27,29-30,33,39,46,50-51H,6-11,16-24,26,28,31-32H2,1-5H3,(H,59,76)(H,60,72)(H,61,74)(H,64,73)/t46-,50+/m0/s1.

What are the key properties of N-[2-[4-[7-(difluoromethyl)-1-[5-(methylcarbamoyl)-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-3,4-dihydro-2H-quinolin-6-yl]pyrazol-1-yl]ethyl]-N'-[(2S)-3,3-dimethyl-1-[(2S)-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]-4-oxopyrrolidin-1-yl]-1-oxobutan-2-yl]hexanediamide?

N-[2-[4-[7-(difluoromethyl)-1-[5-(methylcarbamoyl)-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-3,4-dihydro-2H-quinolin-6-yl]pyrazol-1-yl]ethyl]-N'-[(2S)-3,3-dimethyl-1-[(2S)-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]-4-oxopyrrolidin-1-yl]-1-oxobutan-2-yl]hexanediamide has a molecular weight of 1093.32 g/mol, XLogP of 6.94, 18 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-[7-(difluoromethyl)-1-[5-(methylcarbamoyl)-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-3,4-dihydro-2H-quinolin-6-yl]pyrazol-1-yl]ethyl]-N'-[(2S)-3,3-dimethyl-1-[(2S)-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]-4-oxopyrrolidin-1-yl]-1-oxobutan-2-yl]hexanediamide is sourced from PubChem (CID 154690285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).