(2S,4R)-1-[(2S)-2-[3-[2-[3-[3-amino-6-(2-hydroxyphenyl)pyrazolo[4,3-c]pyridazin-1-yl]-8-azabicyclo[3.2.1]octan-8-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

C45H52N10O6S — CID 170181127

About (2S,4R)-1-[(2S)-2-[3-[2-[3-[3-amino-6-(2-hydroxyphenyl)pyrazolo[4,3-c]pyridazin-1-yl]-8-azabicyclo[3.2.1]octan-8-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-[(2S)-2-[3-[2-[3-[3-amino-6-(2-hydroxyphenyl)pyrazolo[4,3-c]pyridazin-1-yl]-8-azabicyclo[3.2.1]octan-8-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 170181127) has the molecular formula C45H52N10O6S and a molecular weight of 861.04 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[3-[2-[3-[3-amino-6-(2-hydroxyphenyl)pyrazolo[4,3-c]pyridazin-1-yl]-8-azabicyclo[3.2.1]octan-8-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-[(2S)-2-[3-[2-[3-[3-amino-6-(2-hydroxyphenyl)pyrazolo[4,3-c]pyridazin-1-yl]-8-azabicyclo[3.2.1]octan-8-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: 170181127
• Molecular Formula: C45H52N10O6S
• Molecular Weight: 861.04 g/mol
• Exact Mass: 860.38
• IUPAC Name: (2S,4R)-1-[(2S)-2-[3-[2-[3-[3-amino-6-(2-hydroxyphenyl)pyrazolo[4,3-c]pyridazin-1-yl]-8-azabicyclo[3.2.1]octan-8-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(OCCN3C4CCC3CC(n3nc(N)c5nnc(-c6ccccc6O)cc53)C4)no2)C(C)C)cc1
• InChI: InChI=1S/C45H52N10O6S/c1-24(2)40(45(59)54-22-32(56)19-36(54)44(58)48-25(3)27-9-11-28(12-10-27)42-26(4)47-23-62-42)38-21-39(52-61-38)60-16-15-53-29-13-14-30(53)18-31(17-29)55-35-20-34(33-7-5-6-8-37(33)57)49-50-41(35)43(46)51-55/h5-12,20-21,23-25,29-32,36,40,56-57H,13-19,22H2,1-4H3,(H2,46,51)(H,48,58)/t25-,29?,30?,31?,32+,36-,40-/m0/s1
• InChIKey: YQRHPTDILRMQCV-FNNGVARWSA-N
• XLogP: 6.03
• TPSA: 210.88 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 13
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	861.04
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-2-[3-[2-[3-[3-amino-6-(2-hydroxyphenyl)pyrazolo[4,3-c]pyridazin-1-yl]-8-azabicyclo[3.2.1]octan-8-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-[(2S)-2-[3-[2-[3-[3-amino-6-(2-hydroxyphenyl)pyrazolo[4,3-c]pyridazin-1-yl]-8-azabicyclo[3.2.1]octan-8-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 170181127) is (2S,4R)-1-[(2S)-2-[3-[2-[3-[3-amino-6-(2-hydroxyphenyl)pyrazolo[4,3-c]pyridazin-1-yl]-8-azabicyclo[3.2.1]octan-8-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-[(2S)-2-[3-[2-[3-[3-amino-6-(2-hydroxyphenyl)pyrazolo[4,3-c]pyridazin-1-yl]-8-azabicyclo[3.2.1]octan-8-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-[(2S)-2-[3-[2-[3-[3-amino-6-(2-hydroxyphenyl)pyrazolo[4,3-c]pyridazin-1-yl]-8-azabicyclo[3.2.1]octan-8-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(OCCN3C4CCC3CC(n3nc(N)c5nnc(-c6ccccc6O)cc53)C4)no2)C(C)C)cc1.

What is the InChIKey of (2S,4R)-1-[(2S)-2-[3-[2-[3-[3-amino-6-(2-hydroxyphenyl)pyrazolo[4,3-c]pyridazin-1-yl]-8-azabicyclo[3.2.1]octan-8-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 YQRHPTDILRMQCV-FNNGVARWSA-N. The full InChI is InChI=1S/C45H52N10O6S/c1-24(2)40(45(59)54-22-32(56)19-36(54)44(58)48-25(3)27-9-11-28(12-10-27)42-26(4)47-23-62-42)38-21-39(52-61-38)60-16-15-53-29-13-14-30(53)18-31(17-29)55-35-20-34(33-7-5-6-8-37(33)57)49-50-41(35)43(46)51-55/h5-12,20-21,23-25,29-32,36,40,56-57H,13-19,22H2,1-4H3,(H2,46,51)(H,48,58)/t25-,29?,30?,31?,32+,36-,40-/m0/s1.

What are the key properties of (2S,4R)-1-[(2S)-2-[3-[2-[3-[3-amino-6-(2-hydroxyphenyl)pyrazolo[4,3-c]pyridazin-1-yl]-8-azabicyclo[3.2.1]octan-8-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-[(2S)-2-[3-[2-[3-[3-amino-6-(2-hydroxyphenyl)pyrazolo[4,3-c]pyridazin-1-yl]-8-azabicyclo[3.2.1]octan-8-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 861.04 g/mol, XLogP of 6.03, 13 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2S)-2-[3-[2-[3-[3-amino-6-(2-hydroxyphenyl)pyrazolo[4,3-c]pyridazin-1-yl]-8-azabicyclo[3.2.1]octan-8-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 170181127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).