(2S,4R)-1-[(2S)-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]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C46H52Cl2FN9O5S — CID 174299840

About (2S,4R)-1-[(2S)-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]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-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]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 174299840) has the molecular formula C46H52Cl2FN9O5S and a molecular weight of 932.95 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-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]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[(2S)-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]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 174299840
• Molecular Formula: C46H52Cl2FN9O5S
• Molecular Weight: 932.95 g/mol
• Exact Mass: 931.32
• IUPAC Name: (2S,4R)-1-[(2S)-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]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• SMILES: Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](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/C46H52Cl2FN9O5S/c1-26-40(64-25-52-26)28-9-7-27(8-10-28)20-51-43(61)35-19-32(59)24-57(35)45(62)41(46(2,3)4)54-37(60)6-5-15-56-16-13-31(14-17-56)58-23-30(22-53-58)29-18-36-42(50-21-29)55-44(63-36)38-33(47)11-12-34(49)39(38)48/h7-12,18,21-23,25,31-32,35,41,44,59H,5-6,13-17,19-20,24H2,1-4H3,(H,50,55)(H,51,61)(H,54,60)/t32-,35+,41-,44+/m1/s1
• InChIKey: XOMVUANCHPDPJU-ULWCCLCYSA-N
• XLogP: 7.55
• TPSA: 166.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	932.95
LogP ≤ 5	7.55
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-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]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[(2S)-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]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 174299840) is (2S,4R)-1-[(2S)-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]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-1-[(2S)-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]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[(2S)-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]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](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 (2S,4R)-1-[(2S)-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]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The InChIKey is XOMVUANCHPDPJU-ULWCCLCYSA-N. The full InChI is InChI=1S/C46H52Cl2FN9O5S/c1-26-40(64-25-52-26)28-9-7-27(8-10-28)20-51-43(61)35-19-32(59)24-57(35)45(62)41(46(2,3)4)54-37(60)6-5-15-56-16-13-31(14-17-56)58-23-30(22-53-58)29-18-36-42(50-21-29)55-44(63-36)38-33(47)11-12-34(49)39(38)48/h7-12,18,21-23,25,31-32,35,41,44,59H,5-6,13-17,19-20,24H2,1-4H3,(H,50,55)(H,51,61)(H,54,60)/t32-,35+,41-,44+/m1/s1.

What are the key properties of (2S,4R)-1-[(2S)-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]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

(2S,4R)-1-[(2S)-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]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 932.95 g/mol, XLogP of 7.55, 13 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2S)-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]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 174299840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).