1-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]phenyl]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]piperidine-4-carboxamide

C45H52N8O5S — CID 169132727

About 1-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]phenyl]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]piperidine-4-carboxamide

1-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]phenyl]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]piperidine-4-carboxamide (PubChem CID 169132727) has the molecular formula C45H52N8O5S and a molecular weight of 817.03 g/mol. Its IUPAC name is 1-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]phenyl]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]phenyl]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]piperidine-4-carboxamide
• PubChem CID: 169132727
• Molecular Formula: C45H52N8O5S
• Molecular Weight: 817.03 g/mol
• Exact Mass: 816.38
• IUPAC Name: 1-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]phenyl]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]piperidine-4-carboxamide
• SMILES: Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C2CCN(c3ccc(-c4cc(-c5ccccc5O)nnc4N)cc3)CC2)C(C)(C)C)cc1
• InChI: InChI=1S/C45H52N8O5S/c1-26(28-10-12-30(13-11-28)39-27(2)47-25-59-39)48-43(57)37-22-33(54)24-53(37)44(58)40(45(3,4)5)49-42(56)31-18-20-52(21-19-31)32-16-14-29(15-17-32)35-23-36(50-51-41(35)46)34-8-6-7-9-38(34)55/h6-17,23,25-26,31,33,37,40,54-55H,18-22,24H2,1-5H3,(H2,46,51)(H,48,57)(H,49,56)/t26-,33+,37-,40+/m0/s1
• InChIKey: XAIYAAJWUMVFAK-ALZQKILDSA-N
• XLogP: 6.12
• TPSA: 186.90 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	817.03
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]phenyl]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]piperidine-4-carboxamide?

The IUPAC name of 1-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]phenyl]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]piperidine-4-carboxamide (CID 169132727) is 1-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]phenyl]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]piperidine-4-carboxamide.

What is the SMILES notation for 1-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]phenyl]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]piperidine-4-carboxamide?

The canonical SMILES for 1-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]phenyl]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]piperidine-4-carboxamide is Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C2CCN(c3ccc(-c4cc(-c5ccccc5O)nnc4N)cc3)CC2)C(C)(C)C)cc1.

What is the InChIKey of 1-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]phenyl]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]piperidine-4-carboxamide?

The InChIKey is XAIYAAJWUMVFAK-ALZQKILDSA-N. The full InChI is InChI=1S/C45H52N8O5S/c1-26(28-10-12-30(13-11-28)39-27(2)47-25-59-39)48-43(57)37-22-33(54)24-53(37)44(58)40(45(3,4)5)49-42(56)31-18-20-52(21-19-31)32-16-14-29(15-17-32)35-23-36(50-51-41(35)46)34-8-6-7-9-38(34)55/h6-17,23,25-26,31,33,37,40,54-55H,18-22,24H2,1-5H3,(H2,46,51)(H,48,57)(H,49,56)/t26-,33+,37-,40+/m0/s1.

What are the key properties of 1-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]phenyl]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]piperidine-4-carboxamide?

1-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]phenyl]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]piperidine-4-carboxamide has a molecular weight of 817.03 g/mol, XLogP of 6.12, 10 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]phenyl]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]piperidine-4-carboxamide is sourced from PubChem (CID 169132727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).