(2S,4R)-1-[(2R)-2-[3-[2-[(1S,5R)-6-[3-(3-fluoro-2-hydroxyphenyl)-5-methyl-7H-pyrrolo[2,3-c]pyridazin-6-yl]-3-azabicyclo[3.1.0]hexan-3-yl]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

C45H49FN8O6S — CID 174182153

About (2S,4R)-1-[(2R)-2-[3-[2-[(1S,5R)-6-[3-(3-fluoro-2-hydroxyphenyl)-5-methyl-7H-pyrrolo[2,3-c]pyridazin-6-yl]-3-azabicyclo[3.1.0]hexan-3-yl]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[(2R)-2-[3-[2-[(1S,5R)-6-[3-(3-fluoro-2-hydroxyphenyl)-5-methyl-7H-pyrrolo[2,3-c]pyridazin-6-yl]-3-azabicyclo[3.1.0]hexan-3-yl]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 174182153) has the molecular formula C45H49FN8O6S and a molecular weight of 849.00 g/mol. Its IUPAC name is (2S,4R)-1-[(2R)-2-[3-[2-[(1S,5R)-6-[3-(3-fluoro-2-hydroxyphenyl)-5-methyl-7H-pyrrolo[2,3-c]pyridazin-6-yl]-3-azabicyclo[3.1.0]hexan-3-yl]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[(2R)-2-[3-[2-[(1S,5R)-6-[3-(3-fluoro-2-hydroxyphenyl)-5-methyl-7H-pyrrolo[2,3-c]pyridazin-6-yl]-3-azabicyclo[3.1.0]hexan-3-yl]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• PubChem CID: 174182153
• Molecular Formula: C45H49FN8O6S
• Molecular Weight: 849.00 g/mol
• Exact Mass: 848.35
• IUPAC Name: (2S,4R)-1-[(2R)-2-[3-[2-[(1S,5R)-6-[3-(3-fluoro-2-hydroxyphenyl)-5-methyl-7H-pyrrolo[2,3-c]pyridazin-6-yl]-3-azabicyclo[3.1.0]hexan-3-yl]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• SMILES: Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](c2cc(OCCN3C[C@@H]4C(c5[nH]c6nnc(-c7cccc(F)c7O)cc6c5C)[C@@H]4C3)no2)C(C)C)cc1
• InChI: InChI=1S/C45H49FN8O6S/c1-22(2)38(45(58)54-18-28(55)15-35(54)44(57)48-24(4)26-9-11-27(12-10-26)42-25(5)47-21-61-42)36-17-37(52-60-36)59-14-13-53-19-31-32(20-53)39(31)40-23(3)30-16-34(50-51-43(30)49-40)29-7-6-8-33(46)41(29)56/h6-12,16-17,21-22,24,28,31-32,35,38-39,55-56H,13-15,18-20H2,1-5H3,(H,48,57)(H,49,51)/t24-,28+,31-,32+,35-,38+,39?/m0/s1
• InChIKey: XASMEKIACMZIII-LHQKXCNBSA-N
• XLogP: 6.50
• TPSA: 182.83 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	849.00
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2R)-2-[3-[2-[(1S,5R)-6-[3-(3-fluoro-2-hydroxyphenyl)-5-methyl-7H-pyrrolo[2,3-c]pyridazin-6-yl]-3-azabicyclo[3.1.0]hexan-3-yl]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[(2R)-2-[3-[2-[(1S,5R)-6-[3-(3-fluoro-2-hydroxyphenyl)-5-methyl-7H-pyrrolo[2,3-c]pyridazin-6-yl]-3-azabicyclo[3.1.0]hexan-3-yl]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 174182153) is (2S,4R)-1-[(2R)-2-[3-[2-[(1S,5R)-6-[3-(3-fluoro-2-hydroxyphenyl)-5-methyl-7H-pyrrolo[2,3-c]pyridazin-6-yl]-3-azabicyclo[3.1.0]hexan-3-yl]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-1-[(2R)-2-[3-[2-[(1S,5R)-6-[3-(3-fluoro-2-hydroxyphenyl)-5-methyl-7H-pyrrolo[2,3-c]pyridazin-6-yl]-3-azabicyclo[3.1.0]hexan-3-yl]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[(2R)-2-[3-[2-[(1S,5R)-6-[3-(3-fluoro-2-hydroxyphenyl)-5-methyl-7H-pyrrolo[2,3-c]pyridazin-6-yl]-3-azabicyclo[3.1.0]hexan-3-yl]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](c2cc(OCCN3C[C@@H]4C(c5[nH]c6nnc(-c7cccc(F)c7O)cc6c5C)[C@@H]4C3)no2)C(C)C)cc1.

What is the InChIKey of (2S,4R)-1-[(2R)-2-[3-[2-[(1S,5R)-6-[3-(3-fluoro-2-hydroxyphenyl)-5-methyl-7H-pyrrolo[2,3-c]pyridazin-6-yl]-3-azabicyclo[3.1.0]hexan-3-yl]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The InChIKey is XASMEKIACMZIII-LHQKXCNBSA-N. The full InChI is InChI=1S/C45H49FN8O6S/c1-22(2)38(45(58)54-18-28(55)15-35(54)44(57)48-24(4)26-9-11-27(12-10-26)42-25(5)47-21-61-42)36-17-37(52-60-36)59-14-13-53-19-31-32(20-53)39(31)40-23(3)30-16-34(50-51-43(30)49-40)29-7-6-8-33(46)41(29)56/h6-12,16-17,21-22,24,28,31-32,35,38-39,55-56H,13-15,18-20H2,1-5H3,(H,48,57)(H,49,51)/t24-,28+,31-,32+,35-,38+,39?/m0/s1.

What are the key properties of (2S,4R)-1-[(2R)-2-[3-[2-[(1S,5R)-6-[3-(3-fluoro-2-hydroxyphenyl)-5-methyl-7H-pyrrolo[2,3-c]pyridazin-6-yl]-3-azabicyclo[3.1.0]hexan-3-yl]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

(2S,4R)-1-[(2R)-2-[3-[2-[(1S,5R)-6-[3-(3-fluoro-2-hydroxyphenyl)-5-methyl-7H-pyrrolo[2,3-c]pyridazin-6-yl]-3-azabicyclo[3.1.0]hexan-3-yl]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 849.00 g/mol, XLogP of 6.50, 13 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2R)-2-[3-[2-[(1S,5R)-6-[3-(3-fluoro-2-hydroxyphenyl)-5-methyl-7H-pyrrolo[2,3-c]pyridazin-6-yl]-3-azabicyclo[3.1.0]hexan-3-yl]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 174182153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).