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

C42H47BrClF2N7O7S — CID 155124893

About 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

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 (PubChem CID 155124893) has the molecular formula C42H47BrClF2N7O7S and a molecular weight of 947.30 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 155124893
• Molecular Formula: C42H47BrClF2N7O7S
• Molecular Weight: 947.30 g/mol
• Exact Mass: 945.21
• IUPAC Name: 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
• SMILES: Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCOC2CCN(c3ncc(C(=O)Nc4ccc(OC(F)(F)Cl)cc4)cc3Br)C2)C(C)(C)C)cc1
• InChI: InChI=1S/C42H47BrClF2N7O7S/c1-24-35(61-23-49-24)26-7-5-25(6-8-26)19-48-39(57)33-18-29(54)21-53(33)40(58)36(41(2,3)4)51-34(55)14-16-59-31-13-15-52(22-31)37-32(43)17-27(20-47-37)38(56)50-28-9-11-30(12-10-28)60-42(44,45)46/h5-12,17,20,23,29,31,33,36,54H,13-16,18-19,21-22H2,1-4H3,(H,48,57)(H,50,56)(H,51,55)/t29-,31?,33+,36-/m1/s1
• InChIKey: AKSNWXXTRBOQOY-XHOVKDRMSA-N
• XLogP: 6.49
• TPSA: 175.32 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	947.30
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCOC2CCN(c3ncc(C(=O)Nc4ccc(OC(F)(F)Cl)cc4)cc3Br)C2)C(C)(C)C)cc1.

What is the InChIKey of 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?

The InChIKey is AKSNWXXTRBOQOY-XHOVKDRMSA-N. The full InChI is InChI=1S/C42H47BrClF2N7O7S/c1-24-35(61-23-49-24)26-7-5-25(6-8-26)19-48-39(57)33-18-29(54)21-53(33)40(58)36(41(2,3)4)51-34(55)14-16-59-31-13-15-52(22-31)37-32(43)17-27(20-47-37)38(56)50-28-9-11-30(12-10-28)60-42(44,45)46/h5-12,17,20,23,29,31,33,36,54H,13-16,18-19,21-22H2,1-4H3,(H,48,57)(H,50,56)(H,51,55)/t29-,31?,33+,36-/m1/s1.

What are the key properties of 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?

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 has a molecular weight of 947.30 g/mol, XLogP of 6.49, 15 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 155124893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).