1-[2-[4-[4-[4-[(2S)-2-(2,6-dichloro-3-fluorophenyl)-2,3-dihydro-[1,3]oxazolo[4,5-b]pyridin-6-yl]pyrazol-1-yl]piperidin-1-yl]butanoylamino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C46H52Cl2FN9O4S — CID 170751169

About 1-[2-[4-[4-[4-[(2S)-2-(2,6-dichloro-3-fluorophenyl)-2,3-dihydro-[1,3]oxazolo[4,5-b]pyridin-6-yl]pyrazol-1-yl]piperidin-1-yl]butanoylamino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

1-[2-[4-[4-[4-[(2S)-2-(2,6-dichloro-3-fluorophenyl)-2,3-dihydro-[1,3]oxazolo[4,5-b]pyridin-6-yl]pyrazol-1-yl]piperidin-1-yl]butanoylamino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 170751169) has the molecular formula C46H52Cl2FN9O4S and a molecular weight of 916.95 g/mol. Its IUPAC name is 1-[2-[4-[4-[4-[(2S)-2-(2,6-dichloro-3-fluorophenyl)-2,3-dihydro-[1,3]oxazolo[4,5-b]pyridin-6-yl]pyrazol-1-yl]piperidin-1-yl]butanoylamino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 1-[2-[4-[4-[4-[(2S)-2-(2,6-dichloro-3-fluorophenyl)-2,3-dihydro-[1,3]oxazolo[4,5-b]pyridin-6-yl]pyrazol-1-yl]piperidin-1-yl]butanoylamino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 170751169
• Molecular Formula: C46H52Cl2FN9O4S
• Molecular Weight: 916.95 g/mol
• Exact Mass: 915.32
• IUPAC Name: 1-[2-[4-[4-[4-[(2S)-2-(2,6-dichloro-3-fluorophenyl)-2,3-dihydro-[1,3]oxazolo[4,5-b]pyridin-6-yl]pyrazol-1-yl]piperidin-1-yl]butanoylamino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• SMILES: Cc1ncsc1-c1ccc(CNC(=O)C2CCCN2C(=O)C(NC(=O)CCCN2CCC(n3cc(-c4cnc5c(c4)O[C@@H](c4c(Cl)ccc(F)c4Cl)N5)cn3)CC2)C(C)(C)C)cc1
• InChI: InChI=1S/C46H52Cl2FN9O4S/c1-27-40(63-26-52-27)29-11-9-28(10-12-29)22-51-43(60)35-7-5-18-57(35)45(61)41(46(2,3)4)54-37(59)8-6-17-56-19-15-32(16-20-56)58-25-31(24-53-58)30-21-36-42(50-23-30)55-44(62-36)38-33(47)13-14-34(49)39(38)48/h9-14,21,23-26,32,35,41,44H,5-8,15-20,22H2,1-4H3,(H,50,55)(H,51,60)(H,54,59)/t35?,41?,44-/m0/s1
• InChIKey: DJNXBXAKQHMYID-GXARSUKTSA-N
• XLogP: 8.58
• TPSA: 146.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	916.95
LogP ≤ 5	8.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[4-[4-[(2S)-2-(2,6-dichloro-3-fluorophenyl)-2,3-dihydro-[1,3]oxazolo[4,5-b]pyridin-6-yl]pyrazol-1-yl]piperidin-1-yl]butanoylamino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The IUPAC name of 1-[2-[4-[4-[4-[(2S)-2-(2,6-dichloro-3-fluorophenyl)-2,3-dihydro-[1,3]oxazolo[4,5-b]pyridin-6-yl]pyrazol-1-yl]piperidin-1-yl]butanoylamino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 170751169) is 1-[2-[4-[4-[4-[(2S)-2-(2,6-dichloro-3-fluorophenyl)-2,3-dihydro-[1,3]oxazolo[4,5-b]pyridin-6-yl]pyrazol-1-yl]piperidin-1-yl]butanoylamino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for 1-[2-[4-[4-[4-[(2S)-2-(2,6-dichloro-3-fluorophenyl)-2,3-dihydro-[1,3]oxazolo[4,5-b]pyridin-6-yl]pyrazol-1-yl]piperidin-1-yl]butanoylamino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The canonical SMILES for 1-[2-[4-[4-[4-[(2S)-2-(2,6-dichloro-3-fluorophenyl)-2,3-dihydro-[1,3]oxazolo[4,5-b]pyridin-6-yl]pyrazol-1-yl]piperidin-1-yl]butanoylamino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is Cc1ncsc1-c1ccc(CNC(=O)C2CCCN2C(=O)C(NC(=O)CCCN2CCC(n3cc(-c4cnc5c(c4)O[C@@H](c4c(Cl)ccc(F)c4Cl)N5)cn3)CC2)C(C)(C)C)cc1.

What is the InChIKey of 1-[2-[4-[4-[4-[(2S)-2-(2,6-dichloro-3-fluorophenyl)-2,3-dihydro-[1,3]oxazolo[4,5-b]pyridin-6-yl]pyrazol-1-yl]piperidin-1-yl]butanoylamino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The InChIKey is DJNXBXAKQHMYID-GXARSUKTSA-N. The full InChI is InChI=1S/C46H52Cl2FN9O4S/c1-27-40(63-26-52-27)29-11-9-28(10-12-29)22-51-43(60)35-7-5-18-57(35)45(61)41(46(2,3)4)54-37(59)8-6-17-56-19-15-32(16-20-56)58-25-31(24-53-58)30-21-36-42(50-23-30)55-44(62-36)38-33(47)13-14-34(49)39(38)48/h9-14,21,23-26,32,35,41,44H,5-8,15-20,22H2,1-4H3,(H,50,55)(H,51,60)(H,54,59)/t35?,41?,44-/m0/s1.

What are the key properties of 1-[2-[4-[4-[4-[(2S)-2-(2,6-dichloro-3-fluorophenyl)-2,3-dihydro-[1,3]oxazolo[4,5-b]pyridin-6-yl]pyrazol-1-yl]piperidin-1-yl]butanoylamino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

1-[2-[4-[4-[4-[(2S)-2-(2,6-dichloro-3-fluorophenyl)-2,3-dihydro-[1,3]oxazolo[4,5-b]pyridin-6-yl]pyrazol-1-yl]piperidin-1-yl]butanoylamino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 916.95 g/mol, XLogP of 8.58, 13 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[4-[4-[4-[(2S)-2-(2,6-dichloro-3-fluorophenyl)-2,3-dihydro-[1,3]oxazolo[4,5-b]pyridin-6-yl]pyrazol-1-yl]piperidin-1-yl]butanoylamino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 170751169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).