(2S,4R)-4-hydroxy-1-[(2R)-2-[3-[6-[4-[3-(2-hydroxyphenyl)thieno[2,3-c]pyridazin-6-yl]piperidin-1-yl]pyridazin-3-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C45H45N9O5S2 — CID 170411876

About (2S,4R)-4-hydroxy-1-[(2R)-2-[3-[6-[4-[3-(2-hydroxyphenyl)thieno[2,3-c]pyridazin-6-yl]piperidin-1-yl]pyridazin-3-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

(2S,4R)-4-hydroxy-1-[(2R)-2-[3-[6-[4-[3-(2-hydroxyphenyl)thieno[2,3-c]pyridazin-6-yl]piperidin-1-yl]pyridazin-3-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 170411876) has the molecular formula C45H45N9O5S2 and a molecular weight of 856.05 g/mol. Its IUPAC name is (2S,4R)-4-hydroxy-1-[(2R)-2-[3-[6-[4-[3-(2-hydroxyphenyl)thieno[2,3-c]pyridazin-6-yl]piperidin-1-yl]pyridazin-3-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-4-hydroxy-1-[(2R)-2-[3-[6-[4-[3-(2-hydroxyphenyl)thieno[2,3-c]pyridazin-6-yl]piperidin-1-yl]pyridazin-3-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 170411876
• Molecular Formula: C45H45N9O5S2
• Molecular Weight: 856.05 g/mol
• Exact Mass: 855.30
• IUPAC Name: (2S,4R)-4-hydroxy-1-[(2R)-2-[3-[6-[4-[3-(2-hydroxyphenyl)thieno[2,3-c]pyridazin-6-yl]piperidin-1-yl]pyridazin-3-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-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](c2cc(-c3ccc(N4CCC(c5cc6cc(-c7ccccc7O)nnc6s5)CC4)nn3)no2)C(C)C)cc1
• InChI: InChI=1S/C45H45N9O5S2/c1-25(2)41(45(58)54-23-31(55)20-36(54)43(57)46-22-27-8-10-29(11-9-27)42-26(3)47-24-60-42)38-21-35(52-59-38)33-12-13-40(50-48-33)53-16-14-28(15-17-53)39-19-30-18-34(49-51-44(30)61-39)32-6-4-5-7-37(32)56/h4-13,18-19,21,24-25,28,31,36,41,55-56H,14-17,20,22-23H2,1-3H3,(H,46,57)/t31-,36+,41-/m1/s1
• InChIKey: AXEFACIDLIKHJL-KSEFXOEKSA-N
• XLogP: 7.34
• TPSA: 183.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	856.05
LogP ≤ 5	7.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-hydroxy-1-[(2R)-2-[3-[6-[4-[3-(2-hydroxyphenyl)thieno[2,3-c]pyridazin-6-yl]piperidin-1-yl]pyridazin-3-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-4-hydroxy-1-[(2R)-2-[3-[6-[4-[3-(2-hydroxyphenyl)thieno[2,3-c]pyridazin-6-yl]piperidin-1-yl]pyridazin-3-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 170411876) is (2S,4R)-4-hydroxy-1-[(2R)-2-[3-[6-[4-[3-(2-hydroxyphenyl)thieno[2,3-c]pyridazin-6-yl]piperidin-1-yl]pyridazin-3-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-4-hydroxy-1-[(2R)-2-[3-[6-[4-[3-(2-hydroxyphenyl)thieno[2,3-c]pyridazin-6-yl]piperidin-1-yl]pyridazin-3-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-4-hydroxy-1-[(2R)-2-[3-[6-[4-[3-(2-hydroxyphenyl)thieno[2,3-c]pyridazin-6-yl]piperidin-1-yl]pyridazin-3-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-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](c2cc(-c3ccc(N4CCC(c5cc6cc(-c7ccccc7O)nnc6s5)CC4)nn3)no2)C(C)C)cc1.

What is the InChIKey of (2S,4R)-4-hydroxy-1-[(2R)-2-[3-[6-[4-[3-(2-hydroxyphenyl)thieno[2,3-c]pyridazin-6-yl]piperidin-1-yl]pyridazin-3-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The InChIKey is AXEFACIDLIKHJL-KSEFXOEKSA-N. The full InChI is InChI=1S/C45H45N9O5S2/c1-25(2)41(45(58)54-23-31(55)20-36(54)43(57)46-22-27-8-10-29(11-9-27)42-26(3)47-24-60-42)38-21-35(52-59-38)33-12-13-40(50-48-33)53-16-14-28(15-17-53)39-19-30-18-34(49-51-44(30)61-39)32-6-4-5-7-37(32)56/h4-13,18-19,21,24-25,28,31,36,41,55-56H,14-17,20,22-23H2,1-3H3,(H,46,57)/t31-,36+,41-/m1/s1.

What are the key properties of (2S,4R)-4-hydroxy-1-[(2R)-2-[3-[6-[4-[3-(2-hydroxyphenyl)thieno[2,3-c]pyridazin-6-yl]piperidin-1-yl]pyridazin-3-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

(2S,4R)-4-hydroxy-1-[(2R)-2-[3-[6-[4-[3-(2-hydroxyphenyl)thieno[2,3-c]pyridazin-6-yl]piperidin-1-yl]pyridazin-3-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 856.05 g/mol, XLogP of 7.34, 11 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-4-hydroxy-1-[(2R)-2-[3-[6-[4-[3-(2-hydroxyphenyl)thieno[2,3-c]pyridazin-6-yl]piperidin-1-yl]pyridazin-3-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 170411876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).