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]pyrrolidin-1-yl]-1-oxobutan-2-yl]hexanediamide

C56H72F2N12O6S — CID 166982413

IUPACN-[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]pyrrolidin-1-yl]-1-oxobutan-2-yl]hexanediamide
SMILESCNC(=O)N1CCc2c(c(N3CCCc4cc(-c5cnn(CCNC(=O)CCCCC(=O)N[C@H](C(=O)N6CCC[C@H]6C(=O)NCc6ccc(-c7scnc7C)cc6)C(C)(C)C)c5)c(C(F)F)cc43)nn2C2CCOCC2)C1
InChIInChI=1S/C56H72F2N12O6S/c1-35-49(77-34-62-35)37-16-14-36(15-17-37)30-61-53(73)45-11-9-23-69(45)54(74)50(56(2,3)4)64-48(72)13-7-6-12-47(71)60-21-25-67-32-39(31-63-67)41-28-38-10-8-22-68(46(38)29-42(41)51(57)58)52-43-33-66(55(75)59-5)24-18-44(43)70(65-52)40-19-26-76-27-20-40/h14-17,28-29,31-32,34,40,45,50-51H,6-13,18-27,30,33H2,1-5H3,(H,59,75)(H,60,71)(H,61,73)(H,64,72)/t45-,50+/m0/s1
InChIKeyLUKCHODLFBJTDT-BVPFNMGQSA-N
MW1079.33 g/mol
LogP7.76
Rot. Bonds18

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]pyrrolidin-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]pyrrolidin-1-yl]-1-oxobutan-2-yl]hexanediamide (PubChem CID 166982413) has the molecular formula C56H72F2N12O6S and a molecular weight of 1079.33 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]pyrrolidin-1-yl]-1-oxobutan-2-yl]hexanediamide.

Molecular Properties

Compound NameN-[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]pyrrolidin-1-yl]-1-oxobutan-2-yl]hexanediamide
PubChem CID166982413
Molecular FormulaC56H72F2N12O6S
Molecular Weight1079.33 g/mol
Exact Mass1078.54
IUPAC NameN-[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]pyrrolidin-1-yl]-1-oxobutan-2-yl]hexanediamide
SMILESCNC(=O)N1CCc2c(c(N3CCCc4cc(-c5cnn(CCNC(=O)CCCCC(=O)N[C@H](C(=O)N6CCC[C@H]6C(=O)NCc6ccc(-c7scnc7C)cc6)C(C)(C)C)c5)c(C(F)F)cc43)nn2C2CCOCC2)C1
InChIInChI=1S/C56H72F2N12O6S/c1-35-49(77-34-62-35)37-16-14-36(15-17-37)30-61-53(73)45-11-9-23-69(45)54(74)50(56(2,3)4)64-48(72)13-7-6-12-47(71)60-21-25-67-32-39(31-63-67)41-28-38-10-8-22-68(46(38)29-42(41)51(57)58)52-43-33-66(55(75)59-5)24-18-44(43)70(65-52)40-19-26-76-27-20-40/h14-17,28-29,31-32,34,40,45,50-51H,6-13,18-27,30,33H2,1-5H3,(H,59,75)(H,60,71)(H,61,73)(H,64,72)/t45-,50+/m0/s1
InChIKeyLUKCHODLFBJTDT-BVPFNMGQSA-N
XLogP7.76
TPSA200.95 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds18
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001079.33
LogP ≤ 57.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 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]pyrrolidin-1-yl]-1-oxobutan-2-yl]hexanediamide with MolForge

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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]pyrrolidin-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]pyrrolidin-1-yl]-1-oxobutan-2-yl]hexanediamide (CID 166982413) 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]pyrrolidin-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]pyrrolidin-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]pyrrolidin-1-yl]-1-oxobutan-2-yl]hexanediamide is CNC(=O)N1CCc2c(c(N3CCCc4cc(-c5cnn(CCNC(=O)CCCCC(=O)N[C@H](C(=O)N6CCC[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]pyrrolidin-1-yl]-1-oxobutan-2-yl]hexanediamide?
The InChIKey is LUKCHODLFBJTDT-BVPFNMGQSA-N. The full InChI is InChI=1S/C56H72F2N12O6S/c1-35-49(77-34-62-35)37-16-14-36(15-17-37)30-61-53(73)45-11-9-23-69(45)54(74)50(56(2,3)4)64-48(72)13-7-6-12-47(71)60-21-25-67-32-39(31-63-67)41-28-38-10-8-22-68(46(38)29-42(41)51(57)58)52-43-33-66(55(75)59-5)24-18-44(43)70(65-52)40-19-26-76-27-20-40/h14-17,28-29,31-32,34,40,45,50-51H,6-13,18-27,30,33H2,1-5H3,(H,59,75)(H,60,71)(H,61,73)(H,64,72)/t45-,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]pyrrolidin-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]pyrrolidin-1-yl]-1-oxobutan-2-yl]hexanediamide has a molecular weight of 1079.33 g/mol, XLogP of 7.76, 18 rotatable bonds, 4 hydrogen bond donors, and 13 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]pyrrolidin-1-yl]-1-oxobutan-2-yl]hexanediamide is sourced from PubChem (CID 166982413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).