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

C42H46ClF2N9O7S — CID 155124890

About 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

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 (PubChem CID 155124890) has the molecular formula C42H46ClF2N9O7S and a molecular weight of 894.40 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 155124890
• Molecular Formula: C42H46ClF2N9O7S
• Molecular Weight: 894.40 g/mol
• Exact Mass: 893.29
• IUPAC Name: 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
• SMILES: Cc1ncsc1-c1ccc(CNC(=O)[C@H]2C[C@H](O)CN2C(=O)C(NC(=O)COCCNc2ncc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cc2-c2ccn[nH]2)C(C)(C)C)cc1
• InChI: InChI=1S/C42H46ClF2N9O7S/c1-24-35(62-23-49-24)26-7-5-25(6-8-26)19-48-39(58)33-18-29(55)21-54(33)40(59)36(41(2,3)4)52-34(56)22-60-16-15-46-37-31(32-13-14-50-53-32)17-27(20-47-37)38(57)51-28-9-11-30(12-10-28)61-42(43,44)45/h5-14,17,20,23,29,33,36,55H,15-16,18-19,21-22H2,1-4H3,(H,46,47)(H,48,58)(H,50,53)(H,51,57)(H,52,56)/t29-,33+,36?/m0/s1
• InChIKey: ZZAMCOWPQNSLBF-OHCRHECWSA-N
• XLogP: 5.56
• TPSA: 212.79 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	894.40
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is Cc1ncsc1-c1ccc(CNC(=O)[C@H]2C[C@H](O)CN2C(=O)C(NC(=O)COCCNc2ncc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cc2-c2ccn[nH]2)C(C)(C)C)cc1.

What is the InChIKey of 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?

The InChIKey is ZZAMCOWPQNSLBF-OHCRHECWSA-N. The full InChI is InChI=1S/C42H46ClF2N9O7S/c1-24-35(62-23-49-24)26-7-5-25(6-8-26)19-48-39(58)33-18-29(55)21-54(33)40(59)36(41(2,3)4)52-34(56)22-60-16-15-46-37-31(32-13-14-50-53-32)17-27(20-47-37)38(57)51-28-9-11-30(12-10-28)61-42(43,44)45/h5-14,17,20,23,29,33,36,55H,15-16,18-19,21-22H2,1-4H3,(H,46,47)(H,48,58)(H,50,53)(H,51,57)(H,52,56)/t29-,33+,36?/m0/s1.

What are the key properties of 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?

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 has a molecular weight of 894.40 g/mol, XLogP of 5.56, 17 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 155124890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).