N-[4-[chloro(difluoro)methoxy]phenyl]-6-[3-[[3-[[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]amino]-3-oxopropoxy]methyl]pyrrolidin-1-yl]-5-[2-(oxan-2-yl)pyrazol-3-yl]pyridine-3-carboxamide

C51H60ClF2N9O8S — CID 155124844

IUPACN-[4-[chloro(difluoro)methoxy]phenyl]-6-[3-[[3-[[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]amino]-3-oxopropoxy]methyl]pyrrolidin-1-yl]-5-[2-(oxan-2-yl)pyrazol-3-yl]pyridine-3-carboxamide
SMILESCc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)C(NC(=O)CCOCC2CCN(c3ncc(C(=O)Nc4ccc(OC(F)(F)Cl)cc4)cc3-c3ccnn3C3CCCCO3)C2)C(C)(C)C)cc1
InChIInChI=1S/C51H60ClF2N9O8S/c1-31-44(72-30-57-31)34-10-8-32(9-11-34)25-56-48(67)41-24-37(64)28-62(41)49(68)45(50(2,3)4)60-42(65)18-22-69-29-33-17-20-61(27-33)46-39(40-16-19-58-63(40)43-7-5-6-21-70-43)23-35(26-55-46)47(66)59-36-12-14-38(15-13-36)71-51(52,53)54/h8-16,19,23,26,30,33,37,41,43,45,64H,5-7,17-18,20-22,24-25,27-29H2,1-4H3,(H,56,67)(H,59,66)(H,60,65)/t33?,37-,41+,43?,45?/m1/s1
InChIKeyFTGRPAGOUPLOBO-IUHVFDHSSA-N
MW1032.61 g/mol
LogP7.54
Rot. Bonds18

About N-[4-[chloro(difluoro)methoxy]phenyl]-6-[3-[[3-[[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]amino]-3-oxopropoxy]methyl]pyrrolidin-1-yl]-5-[2-(oxan-2-yl)pyrazol-3-yl]pyridine-3-carboxamide

N-[4-[chloro(difluoro)methoxy]phenyl]-6-[3-[[3-[[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]amino]-3-oxopropoxy]methyl]pyrrolidin-1-yl]-5-[2-(oxan-2-yl)pyrazol-3-yl]pyridine-3-carboxamide (PubChem CID 155124844) has the molecular formula C51H60ClF2N9O8S and a molecular weight of 1032.61 g/mol. Its IUPAC name is N-[4-[chloro(difluoro)methoxy]phenyl]-6-[3-[[3-[[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]amino]-3-oxopropoxy]methyl]pyrrolidin-1-yl]-5-[2-(oxan-2-yl)pyrazol-3-yl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[4-[chloro(difluoro)methoxy]phenyl]-6-[3-[[3-[[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]amino]-3-oxopropoxy]methyl]pyrrolidin-1-yl]-5-[2-(oxan-2-yl)pyrazol-3-yl]pyridine-3-carboxamide
PubChem CID155124844
Molecular FormulaC51H60ClF2N9O8S
Molecular Weight1032.61 g/mol
Exact Mass1031.39
IUPAC NameN-[4-[chloro(difluoro)methoxy]phenyl]-6-[3-[[3-[[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]amino]-3-oxopropoxy]methyl]pyrrolidin-1-yl]-5-[2-(oxan-2-yl)pyrazol-3-yl]pyridine-3-carboxamide
SMILESCc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)C(NC(=O)CCOCC2CCN(c3ncc(C(=O)Nc4ccc(OC(F)(F)Cl)cc4)cc3-c3ccnn3C3CCCCO3)C2)C(C)(C)C)cc1
InChIInChI=1S/C51H60ClF2N9O8S/c1-31-44(72-30-57-31)34-10-8-32(9-11-34)25-56-48(67)41-24-37(64)28-62(41)49(68)45(50(2,3)4)60-42(65)18-22-69-29-33-17-20-61(27-33)46-39(40-16-19-58-63(40)43-7-5-6-21-70-43)23-35(26-55-46)47(66)59-36-12-14-38(15-13-36)71-51(52,53)54/h8-16,19,23,26,30,33,37,41,43,45,64H,5-7,17-18,20-22,24-25,27-29H2,1-4H3,(H,56,67)(H,59,66)(H,60,65)/t33?,37-,41+,43?,45?/m1/s1
InChIKeyFTGRPAGOUPLOBO-IUHVFDHSSA-N
XLogP7.54
TPSA202.37 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds18
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001032.61
LogP ≤ 57.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze N-[4-[chloro(difluoro)methoxy]phenyl]-6-[3-[[3-[[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]amino]-3-oxopropoxy]methyl]pyrrolidin-1-yl]-5-[2-(oxan-2-yl)pyrazol-3-yl]pyridine-3-carboxamide with MolForge

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Related Compounds

5-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-6-[3-[3-[[(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]amino]-3-oxopropoxy]pyrrolidin-1-yl]pyridine-3-carboxamide
CID 155124893
N-[4-[chloro(difluoro)methoxy]phenyl]-6-[2-[2-[[1-[(2R,4S)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethylamino]-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide
CID 155124890
(2S,4R)-1-[(2S)-2-[3-(4-bromobutoxy)propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 138693745
(2S,4R)-1-[(2S)-2-[3-[2-[2-[2-(2-bromoethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 155292823
(2S,4R)-1-[(2S)-2-[3-(2-aminoethoxy)propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 139445210
(2S,4R)-1-[(2S)-2-[3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 155124894
(2S,4R)-1-[(2S)-2-[3-[2-[2-[2-[2-(3-amino-3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 175832034
(2S,4R)-1-[(2S)-2-[3-(2-aminoethoxy)propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 172909784
1-[3,3-dimethyl-2-(3-prop-2-ynoxypropanoylamino)butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 138108208
(2S,4R)-1-[(2S)-2-[3-[2-(2-aminoethoxy)ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;hydrochloride
CID 155292702
4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-[2-[2-[3-[[(2S)-1-[(2R,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethyl]pyridine-2-carboxamide
CID 162609899
1-N'-(4-fluorophenyl)-1-N-[4-[7-[4-[3-[[(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]amino]-3-oxopropoxy]piperidin-1-yl]-6-methoxyquinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide
CID 172510010

Frequently Asked Questions

What is the IUPAC name of N-[4-[chloro(difluoro)methoxy]phenyl]-6-[3-[[3-[[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]amino]-3-oxopropoxy]methyl]pyrrolidin-1-yl]-5-[2-(oxan-2-yl)pyrazol-3-yl]pyridine-3-carboxamide?
The IUPAC name of N-[4-[chloro(difluoro)methoxy]phenyl]-6-[3-[[3-[[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]amino]-3-oxopropoxy]methyl]pyrrolidin-1-yl]-5-[2-(oxan-2-yl)pyrazol-3-yl]pyridine-3-carboxamide (CID 155124844) is N-[4-[chloro(difluoro)methoxy]phenyl]-6-[3-[[3-[[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]amino]-3-oxopropoxy]methyl]pyrrolidin-1-yl]-5-[2-(oxan-2-yl)pyrazol-3-yl]pyridine-3-carboxamide.
What is the SMILES notation for N-[4-[chloro(difluoro)methoxy]phenyl]-6-[3-[[3-[[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]amino]-3-oxopropoxy]methyl]pyrrolidin-1-yl]-5-[2-(oxan-2-yl)pyrazol-3-yl]pyridine-3-carboxamide?
The canonical SMILES for N-[4-[chloro(difluoro)methoxy]phenyl]-6-[3-[[3-[[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]amino]-3-oxopropoxy]methyl]pyrrolidin-1-yl]-5-[2-(oxan-2-yl)pyrazol-3-yl]pyridine-3-carboxamide is Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)C(NC(=O)CCOCC2CCN(c3ncc(C(=O)Nc4ccc(OC(F)(F)Cl)cc4)cc3-c3ccnn3C3CCCCO3)C2)C(C)(C)C)cc1.
What is the InChIKey of N-[4-[chloro(difluoro)methoxy]phenyl]-6-[3-[[3-[[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]amino]-3-oxopropoxy]methyl]pyrrolidin-1-yl]-5-[2-(oxan-2-yl)pyrazol-3-yl]pyridine-3-carboxamide?
The InChIKey is FTGRPAGOUPLOBO-IUHVFDHSSA-N. The full InChI is InChI=1S/C51H60ClF2N9O8S/c1-31-44(72-30-57-31)34-10-8-32(9-11-34)25-56-48(67)41-24-37(64)28-62(41)49(68)45(50(2,3)4)60-42(65)18-22-69-29-33-17-20-61(27-33)46-39(40-16-19-58-63(40)43-7-5-6-21-70-43)23-35(26-55-46)47(66)59-36-12-14-38(15-13-36)71-51(52,53)54/h8-16,19,23,26,30,33,37,41,43,45,64H,5-7,17-18,20-22,24-25,27-29H2,1-4H3,(H,56,67)(H,59,66)(H,60,65)/t33?,37-,41+,43?,45?/m1/s1.
What are the key properties of N-[4-[chloro(difluoro)methoxy]phenyl]-6-[3-[[3-[[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]amino]-3-oxopropoxy]methyl]pyrrolidin-1-yl]-5-[2-(oxan-2-yl)pyrazol-3-yl]pyridine-3-carboxamide?
N-[4-[chloro(difluoro)methoxy]phenyl]-6-[3-[[3-[[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]amino]-3-oxopropoxy]methyl]pyrrolidin-1-yl]-5-[2-(oxan-2-yl)pyrazol-3-yl]pyridine-3-carboxamide has a molecular weight of 1032.61 g/mol, XLogP of 7.54, 18 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[chloro(difluoro)methoxy]phenyl]-6-[3-[[3-[[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]amino]-3-oxopropoxy]methyl]pyrrolidin-1-yl]-5-[2-(oxan-2-yl)pyrazol-3-yl]pyridine-3-carboxamide is sourced from PubChem (CID 155124844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).