(2S,4R)-1-[(2R)-2-[3-[2-[3-[7-(difluoromethyl)-3-(2-hydroxyphenyl)pyrrolo[3,2-c]pyridazin-5-yl]azetidin-1-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

C43H46F2N8O6S — CID 170334251

About (2S,4R)-1-[(2R)-2-[3-[2-[3-[7-(difluoromethyl)-3-(2-hydroxyphenyl)pyrrolo[3,2-c]pyridazin-5-yl]azetidin-1-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-[3-[7-(difluoromethyl)-3-(2-hydroxyphenyl)pyrrolo[3,2-c]pyridazin-5-yl]azetidin-1-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 170334251) has the molecular formula C43H46F2N8O6S and a molecular weight of 840.95 g/mol. Its IUPAC name is (2S,4R)-1-[(2R)-2-[3-[2-[3-[7-(difluoromethyl)-3-(2-hydroxyphenyl)pyrrolo[3,2-c]pyridazin-5-yl]azetidin-1-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-[3-[7-(difluoromethyl)-3-(2-hydroxyphenyl)pyrrolo[3,2-c]pyridazin-5-yl]azetidin-1-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: 170334251
• Molecular Formula: C43H46F2N8O6S
• Molecular Weight: 840.95 g/mol
• Exact Mass: 840.32
• IUPAC Name: (2S,4R)-1-[(2R)-2-[3-[2-[3-[7-(difluoromethyl)-3-(2-hydroxyphenyl)pyrrolo[3,2-c]pyridazin-5-yl]azetidin-1-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(OCCN3CC(n4cc(C(F)F)c5nnc(-c6ccccc6O)cc54)C3)no2)C(C)C)cc1
• InChI: InChI=1S/C43H46F2N8O6S/c1-23(2)38(43(57)53-20-29(54)15-34(53)42(56)47-24(3)26-9-11-27(12-10-26)40-25(4)46-22-60-40)36-17-37(50-59-36)58-14-13-51-18-28(19-51)52-21-31(41(44)45)39-33(52)16-32(48-49-39)30-7-5-6-8-35(30)55/h5-12,16-17,21-24,28-29,34,38,41,54-55H,13-15,18-20H2,1-4H3,(H,47,56)/t24-,29+,34-,38+/m0/s1
• InChIKey: JAZLIZSXUMQENX-GSDHLJACSA-N
• XLogP: 6.68
• TPSA: 171.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	840.95
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2R)-2-[3-[2-[3-[7-(difluoromethyl)-3-(2-hydroxyphenyl)pyrrolo[3,2-c]pyridazin-5-yl]azetidin-1-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-[3-[7-(difluoromethyl)-3-(2-hydroxyphenyl)pyrrolo[3,2-c]pyridazin-5-yl]azetidin-1-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 170334251) is (2S,4R)-1-[(2R)-2-[3-[2-[3-[7-(difluoromethyl)-3-(2-hydroxyphenyl)pyrrolo[3,2-c]pyridazin-5-yl]azetidin-1-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-[3-[7-(difluoromethyl)-3-(2-hydroxyphenyl)pyrrolo[3,2-c]pyridazin-5-yl]azetidin-1-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-[3-[7-(difluoromethyl)-3-(2-hydroxyphenyl)pyrrolo[3,2-c]pyridazin-5-yl]azetidin-1-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(OCCN3CC(n4cc(C(F)F)c5nnc(-c6ccccc6O)cc54)C3)no2)C(C)C)cc1.

What is the InChIKey of (2S,4R)-1-[(2R)-2-[3-[2-[3-[7-(difluoromethyl)-3-(2-hydroxyphenyl)pyrrolo[3,2-c]pyridazin-5-yl]azetidin-1-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 JAZLIZSXUMQENX-GSDHLJACSA-N. The full InChI is InChI=1S/C43H46F2N8O6S/c1-23(2)38(43(57)53-20-29(54)15-34(53)42(56)47-24(3)26-9-11-27(12-10-26)40-25(4)46-22-60-40)36-17-37(50-59-36)58-14-13-51-18-28(19-51)52-21-31(41(44)45)39-33(52)16-32(48-49-39)30-7-5-6-8-35(30)55/h5-12,16-17,21-24,28-29,34,38,41,54-55H,13-15,18-20H2,1-4H3,(H,47,56)/t24-,29+,34-,38+/m0/s1.

What are the key properties of (2S,4R)-1-[(2R)-2-[3-[2-[3-[7-(difluoromethyl)-3-(2-hydroxyphenyl)pyrrolo[3,2-c]pyridazin-5-yl]azetidin-1-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-[3-[7-(difluoromethyl)-3-(2-hydroxyphenyl)pyrrolo[3,2-c]pyridazin-5-yl]azetidin-1-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 840.95 g/mol, XLogP of 6.68, 14 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2R)-2-[3-[2-[3-[7-(difluoromethyl)-3-(2-hydroxyphenyl)pyrrolo[3,2-c]pyridazin-5-yl]azetidin-1-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 170334251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).