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)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]octanediamide

C58H76F2N12O7S — CID 171399424

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)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]octanediamide

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)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]octanediamide (PubChem CID 171399424) has the molecular formula C58H76F2N12O7S and a molecular weight of 1123.39 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)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]octanediamide.

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)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]octanediamide
• PubChem CID: 171399424
• Molecular Formula: C58H76F2N12O7S
• Molecular Weight: 1123.39 g/mol
• Exact Mass: 1122.56
• 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)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]octanediamide
• SMILES: CNC(=O)N1CCc2c(c(N3CCCc4cc(-c5cnn(CCNC(=O)CCCCCCC(=O)N[C@H](C(=O)N6C[C@H](O)C[C@H]6C(=O)NCc6ccc(-c7scnc7C)cc6)C(C)(C)C)c5)c(C(F)F)cc43)nn2C2CCOCC2)C1
• InChI: InChI=1S/C58H76F2N12O7S/c1-36-51(80-35-64-36)38-16-14-37(15-17-38)30-63-55(76)48-28-42(73)33-71(48)56(77)52(58(2,3)4)66-50(75)13-9-7-6-8-12-49(74)62-21-24-69-32-40(31-65-69)43-27-39-11-10-22-70(47(39)29-44(43)53(59)60)54-45-34-68(57(78)61-5)23-18-46(45)72(67-54)41-19-25-79-26-20-41/h14-17,27,29,31-32,35,41-42,48,52-53,73H,6-13,18-26,28,30,33-34H2,1-5H3,(H,61,78)(H,62,74)(H,63,76)(H,66,75)/t42-,48+,52-/m1/s1
• InChIKey: VBXFNZCQPYUFML-ACJKDWTHSA-N
• XLogP: 7.52
• TPSA: 221.18 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 20
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1123.39
LogP ≤ 5	7.52
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 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)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]octanediamide?

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)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]octanediamide (CID 171399424) 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)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]octanediamide.

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)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]octanediamide?

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)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]octanediamide is CNC(=O)N1CCc2c(c(N3CCCc4cc(-c5cnn(CCNC(=O)CCCCCCC(=O)N[C@H](C(=O)N6C[C@H](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)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]octanediamide?

The InChIKey is VBXFNZCQPYUFML-ACJKDWTHSA-N. The full InChI is InChI=1S/C58H76F2N12O7S/c1-36-51(80-35-64-36)38-16-14-37(15-17-38)30-63-55(76)48-28-42(73)33-71(48)56(77)52(58(2,3)4)66-50(75)13-9-7-6-8-12-49(74)62-21-24-69-32-40(31-65-69)43-27-39-11-10-22-70(47(39)29-44(43)53(59)60)54-45-34-68(57(78)61-5)23-18-46(45)72(67-54)41-19-25-79-26-20-41/h14-17,27,29,31-32,35,41-42,48,52-53,73H,6-13,18-26,28,30,33-34H2,1-5H3,(H,61,78)(H,62,74)(H,63,76)(H,66,75)/t42-,48+,52-/m1/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)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]octanediamide?

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)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]octanediamide has a molecular weight of 1123.39 g/mol, XLogP of 7.52, 20 rotatable bonds, 5 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)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]octanediamide is sourced from PubChem (CID 171399424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).