(2S,4R)-1-[(2R)-2-[3-[2-[(1R,5S)-6-[3-(3,5-difluoro-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

C45H48F2N8O6S — CID 174182143

About (2S,4R)-1-[(2R)-2-[3-[2-[(1R,5S)-6-[3-(3,5-difluoro-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-[(1R,5S)-6-[3-(3,5-difluoro-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 174182143) has the molecular formula C45H48F2N8O6S and a molecular weight of 866.99 g/mol. Its IUPAC name is (2S,4R)-1-[(2R)-2-[3-[2-[(1R,5S)-6-[3-(3,5-difluoro-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-[(1R,5S)-6-[3-(3,5-difluoro-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: 174182143
• Molecular Formula: C45H48F2N8O6S
• Molecular Weight: 866.99 g/mol
• Exact Mass: 866.34
• IUPAC Name: (2S,4R)-1-[(2R)-2-[3-[2-[(1R,5S)-6-[3-(3,5-difluoro-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(-c7cc(F)cc(F)c7O)cc6c5C)[C@@H]4C3)no2)C(C)C)cc1
• InChI: InChI=1S/C45H48F2N8O6S/c1-21(2)38(45(59)55-17-28(56)14-35(55)44(58)49-23(4)25-6-8-26(9-7-25)42-24(5)48-20-62-42)36-16-37(53-61-36)60-11-10-54-18-31-32(19-54)39(31)40-22(3)29-15-34(51-52-43(29)50-40)30-12-27(46)13-33(47)41(30)57/h6-9,12-13,15-16,20-21,23,28,31-32,35,38-39,56-57H,10-11,14,17-19H2,1-5H3,(H,49,58)(H,50,52)/t23-,28+,31-,32+,35-,38+,39?/m0/s1
• InChIKey: OTOHSZRFGUHUQU-ZSUBUWKGSA-N
• XLogP: 6.64
• TPSA: 182.83 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	866.99
LogP ≤ 5	6.64
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-[(1R,5S)-6-[3-(3,5-difluoro-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-[(1R,5S)-6-[3-(3,5-difluoro-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 174182143) is (2S,4R)-1-[(2R)-2-[3-[2-[(1R,5S)-6-[3-(3,5-difluoro-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-[(1R,5S)-6-[3-(3,5-difluoro-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-[(1R,5S)-6-[3-(3,5-difluoro-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(-c7cc(F)cc(F)c7O)cc6c5C)[C@@H]4C3)no2)C(C)C)cc1.

What is the InChIKey of (2S,4R)-1-[(2R)-2-[3-[2-[(1R,5S)-6-[3-(3,5-difluoro-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 OTOHSZRFGUHUQU-ZSUBUWKGSA-N. The full InChI is InChI=1S/C45H48F2N8O6S/c1-21(2)38(45(59)55-17-28(56)14-35(55)44(58)49-23(4)25-6-8-26(9-7-25)42-24(5)48-20-62-42)36-16-37(53-61-36)60-11-10-54-18-31-32(19-54)39(31)40-22(3)29-15-34(51-52-43(29)50-40)30-12-27(46)13-33(47)41(30)57/h6-9,12-13,15-16,20-21,23,28,31-32,35,38-39,56-57H,10-11,14,17-19H2,1-5H3,(H,49,58)(H,50,52)/t23-,28+,31-,32+,35-,38+,39?/m0/s1.

What are the key properties of (2S,4R)-1-[(2R)-2-[3-[2-[(1R,5S)-6-[3-(3,5-difluoro-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-[(1R,5S)-6-[3-(3,5-difluoro-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 866.99 g/mol, XLogP of 6.64, 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-[(1R,5S)-6-[3-(3,5-difluoro-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 174182143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).