3-[7-(difluoromethyl)-6-[1-[2-[[6-[[(2S)-1-[(2S)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-6-oxohexyl]amino]-2-oxoethyl]pyrazol-4-yl]-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide

C56H72F2N12O7S — CID 154690458

About 3-[7-(difluoromethyl)-6-[1-[2-[[6-[[(2S)-1-[(2S)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-6-oxohexyl]amino]-2-oxoethyl]pyrazol-4-yl]-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide

3-[7-(difluoromethyl)-6-[1-[2-[[6-[[(2S)-1-[(2S)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-6-oxohexyl]amino]-2-oxoethyl]pyrazol-4-yl]-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide (PubChem CID 154690458) has the molecular formula C56H72F2N12O7S and a molecular weight of 1095.33 g/mol. Its IUPAC name is 3-[7-(difluoromethyl)-6-[1-[2-[[6-[[(2S)-1-[(2S)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-6-oxohexyl]amino]-2-oxoethyl]pyrazol-4-yl]-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide.

Molecular Properties

• Compound Name: 3-[7-(difluoromethyl)-6-[1-[2-[[6-[[(2S)-1-[(2S)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-6-oxohexyl]amino]-2-oxoethyl]pyrazol-4-yl]-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide
• PubChem CID: 154690458
• Molecular Formula: C56H72F2N12O7S
• Molecular Weight: 1095.33 g/mol
• Exact Mass: 1094.53
• IUPAC Name: 3-[7-(difluoromethyl)-6-[1-[2-[[6-[[(2S)-1-[(2S)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-6-oxohexyl]amino]-2-oxoethyl]pyrazol-4-yl]-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide
• SMILES: CNC(=O)N1CCc2c(c(N3CCCc4cc(-c5cnn(CC(=O)NCCCCCC(=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/C56H72F2N12O7S/c1-34-49(78-33-62-34)36-14-12-35(13-15-36)27-61-53(74)46-25-40(71)30-69(46)54(75)50(56(2,3)4)64-47(72)11-7-6-8-19-60-48(73)32-67-29-38(28-63-67)41-24-37-10-9-20-68(45(37)26-42(41)51(57)58)52-43-31-66(55(76)59-5)21-16-44(43)70(65-52)39-17-22-77-23-18-39/h12-15,24,26,28-29,33,39-40,46,50-51,71H,6-11,16-23,25,27,30-32H2,1-5H3,(H,59,76)(H,60,73)(H,61,74)(H,64,72)/t40?,46-,50+/m0/s1
• InChIKey: FCNUINVASDSTGC-DXJHVZKQSA-N
• XLogP: 6.74
• TPSA: 221.18 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 18
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1095.33
LogP ≤ 5	6.74
H-Bond Donors ≤ 5	5
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 3-[7-(difluoromethyl)-6-[1-[2-[[6-[[(2S)-1-[(2S)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-6-oxohexyl]amino]-2-oxoethyl]pyrazol-4-yl]-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide?

The IUPAC name of 3-[7-(difluoromethyl)-6-[1-[2-[[6-[[(2S)-1-[(2S)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-6-oxohexyl]amino]-2-oxoethyl]pyrazol-4-yl]-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide (CID 154690458) is 3-[7-(difluoromethyl)-6-[1-[2-[[6-[[(2S)-1-[(2S)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-6-oxohexyl]amino]-2-oxoethyl]pyrazol-4-yl]-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide.

What is the SMILES notation for 3-[7-(difluoromethyl)-6-[1-[2-[[6-[[(2S)-1-[(2S)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-6-oxohexyl]amino]-2-oxoethyl]pyrazol-4-yl]-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide?

The canonical SMILES for 3-[7-(difluoromethyl)-6-[1-[2-[[6-[[(2S)-1-[(2S)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-6-oxohexyl]amino]-2-oxoethyl]pyrazol-4-yl]-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide is CNC(=O)N1CCc2c(c(N3CCCc4cc(-c5cnn(CC(=O)NCCCCCC(=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 3-[7-(difluoromethyl)-6-[1-[2-[[6-[[(2S)-1-[(2S)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-6-oxohexyl]amino]-2-oxoethyl]pyrazol-4-yl]-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide?

The InChIKey is FCNUINVASDSTGC-DXJHVZKQSA-N. The full InChI is InChI=1S/C56H72F2N12O7S/c1-34-49(78-33-62-34)36-14-12-35(13-15-36)27-61-53(74)46-25-40(71)30-69(46)54(75)50(56(2,3)4)64-47(72)11-7-6-8-19-60-48(73)32-67-29-38(28-63-67)41-24-37-10-9-20-68(45(37)26-42(41)51(57)58)52-43-31-66(55(76)59-5)21-16-44(43)70(65-52)39-17-22-77-23-18-39/h12-15,24,26,28-29,33,39-40,46,50-51,71H,6-11,16-23,25,27,30-32H2,1-5H3,(H,59,76)(H,60,73)(H,61,74)(H,64,72)/t40?,46-,50+/m0/s1.

What are the key properties of 3-[7-(difluoromethyl)-6-[1-[2-[[6-[[(2S)-1-[(2S)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-6-oxohexyl]amino]-2-oxoethyl]pyrazol-4-yl]-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide?

3-[7-(difluoromethyl)-6-[1-[2-[[6-[[(2S)-1-[(2S)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-6-oxohexyl]amino]-2-oxoethyl]pyrazol-4-yl]-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide has a molecular weight of 1095.33 g/mol, XLogP of 6.74, 18 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-(difluoromethyl)-6-[1-[2-[[6-[[(2S)-1-[(2S)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-6-oxohexyl]amino]-2-oxoethyl]pyrazol-4-yl]-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide is sourced from PubChem (CID 154690458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).