N-[(2S)-4-hydroxy-3,3-dimethylbutan-2-yl]-2-[4-[[4-[6-(2-hydroxyphenyl)-3-(methylamino)pyrazolo[4,3-c]pyridazin-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]acetamide

C31H46N8O3 — CID 174049111

IUPACN-[(2S)-4-hydroxy-3,3-dimethylbutan-2-yl]-2-[4-[[4-[6-(2-hydroxyphenyl)-3-(methylamino)pyrazolo[4,3-c]pyridazin-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]acetamide
SMILESCNc1nn(C2CCN(CC3CCN(CC(=O)N[C@@H](C)C(C)(C)CO)CC3)CC2)c2cc(-c3ccccc3O)nnc12
InChIInChI=1S/C31H46N8O3/c1-21(31(2,3)20-40)33-28(42)19-38-13-9-22(10-14-38)18-37-15-11-23(12-16-37)39-26-17-25(24-7-5-6-8-27(24)41)34-35-29(26)30(32-4)36-39/h5-8,17,21-23,40-41H,9-16,18-20H2,1-4H3,(H,32,36)(H,33,42)/t21-/m0/s1
InChIKeyDEFLYXPFEYIHGQ-NRFANRHFSA-N
MW578.76 g/mol
LogP3.11
Rot. Bonds10

About N-[(2S)-4-hydroxy-3,3-dimethylbutan-2-yl]-2-[4-[[4-[6-(2-hydroxyphenyl)-3-(methylamino)pyrazolo[4,3-c]pyridazin-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]acetamide

N-[(2S)-4-hydroxy-3,3-dimethylbutan-2-yl]-2-[4-[[4-[6-(2-hydroxyphenyl)-3-(methylamino)pyrazolo[4,3-c]pyridazin-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]acetamide (PubChem CID 174049111) has the molecular formula C31H46N8O3 and a molecular weight of 578.76 g/mol. Its IUPAC name is N-[(2S)-4-hydroxy-3,3-dimethylbutan-2-yl]-2-[4-[[4-[6-(2-hydroxyphenyl)-3-(methylamino)pyrazolo[4,3-c]pyridazin-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]acetamide.

Molecular Properties

Compound NameN-[(2S)-4-hydroxy-3,3-dimethylbutan-2-yl]-2-[4-[[4-[6-(2-hydroxyphenyl)-3-(methylamino)pyrazolo[4,3-c]pyridazin-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]acetamide
PubChem CID174049111
Molecular FormulaC31H46N8O3
Molecular Weight578.76 g/mol
Exact Mass578.37
IUPAC NameN-[(2S)-4-hydroxy-3,3-dimethylbutan-2-yl]-2-[4-[[4-[6-(2-hydroxyphenyl)-3-(methylamino)pyrazolo[4,3-c]pyridazin-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]acetamide
SMILESCNc1nn(C2CCN(CC3CCN(CC(=O)N[C@@H](C)C(C)(C)CO)CC3)CC2)c2cc(-c3ccccc3O)nnc12
InChIInChI=1S/C31H46N8O3/c1-21(31(2,3)20-40)33-28(42)19-38-13-9-22(10-14-38)18-37-15-11-23(12-16-37)39-26-17-25(24-7-5-6-8-27(24)41)34-35-29(26)30(32-4)36-39/h5-8,17,21-23,40-41H,9-16,18-20H2,1-4H3,(H,32,36)(H,33,42)/t21-/m0/s1
InChIKeyDEFLYXPFEYIHGQ-NRFANRHFSA-N
XLogP3.11
TPSA131.67 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.76
LogP ≤ 53.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze N-[(2S)-4-hydroxy-3,3-dimethylbutan-2-yl]-2-[4-[[4-[6-(2-hydroxyphenyl)-3-(methylamino)pyrazolo[4,3-c]pyridazin-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]acetamide with MolForge

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Related Compounds

US10308614, Example 79
CID 137029485
US10308614, Example 161
CID 137045910
US10308614, Example 148
CID 137045924
2-[1-[3-amino-6-(5-fluoro-2-hydroxyphenyl)pyridazin-4-yl]piperidin-4-yl]-N-[(2S)-1-[(2R,4R)-4-hydroxy-2-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide
CID 166718126
2-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]-N-[(2S)-1-[(2R,4R)-4-fluoro-2-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide
CID 166718186
2-[1-[3-amino-6-(3-fluoro-2-hydroxyphenyl)pyridazin-4-yl]piperidin-4-yl]-N-[(2S)-1-[(2R,4R)-4-hydroxy-2-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide
CID 166718196
2-[4-[3-amino-6-(3-fluoro-2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]-N-[(2S)-1-[(2R,4R)-4-hydroxy-2-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide
CID 166718213
4-Fluoro-2-[3-[(2-hydroxy-2-methylpropyl)amino]-1-piperidin-4-ylpyrazolo[4,3-c]pyridazin-6-yl]phenol
CID 168896294
Tert-butyl 4-[6-(3-fluoro-2-hydroxyphenyl)-3-(propan-2-ylamino)pyrazolo[4,3-c]pyridazin-1-yl]piperidine-1-carboxylate
CID 168896301
2-Fluoro-6-[3-[(2-hydroxy-2-methylpropyl)amino]-1-piperidin-4-ylpyrazolo[4,3-c]pyridazin-6-yl]phenol
CID 168896346
Benzyl 4-[6-(4-fluoro-2-hydroxyphenyl)-3-[(2-hydroxy-2-methylpropyl)amino]pyrazolo[4,3-c]pyridazin-1-yl]piperidine-1-carboxylate
CID 168896359
2-(3-Amino-1-piperidin-4-ylpyrazolo[4,3-c]pyridazin-6-yl)-4-fluorophenol
CID 168896414

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-4-hydroxy-3,3-dimethylbutan-2-yl]-2-[4-[[4-[6-(2-hydroxyphenyl)-3-(methylamino)pyrazolo[4,3-c]pyridazin-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]acetamide?
The IUPAC name of N-[(2S)-4-hydroxy-3,3-dimethylbutan-2-yl]-2-[4-[[4-[6-(2-hydroxyphenyl)-3-(methylamino)pyrazolo[4,3-c]pyridazin-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]acetamide (CID 174049111) is N-[(2S)-4-hydroxy-3,3-dimethylbutan-2-yl]-2-[4-[[4-[6-(2-hydroxyphenyl)-3-(methylamino)pyrazolo[4,3-c]pyridazin-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]acetamide.
What is the SMILES notation for N-[(2S)-4-hydroxy-3,3-dimethylbutan-2-yl]-2-[4-[[4-[6-(2-hydroxyphenyl)-3-(methylamino)pyrazolo[4,3-c]pyridazin-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]acetamide?
The canonical SMILES for N-[(2S)-4-hydroxy-3,3-dimethylbutan-2-yl]-2-[4-[[4-[6-(2-hydroxyphenyl)-3-(methylamino)pyrazolo[4,3-c]pyridazin-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]acetamide is CNc1nn(C2CCN(CC3CCN(CC(=O)N[C@@H](C)C(C)(C)CO)CC3)CC2)c2cc(-c3ccccc3O)nnc12.
What is the InChIKey of N-[(2S)-4-hydroxy-3,3-dimethylbutan-2-yl]-2-[4-[[4-[6-(2-hydroxyphenyl)-3-(methylamino)pyrazolo[4,3-c]pyridazin-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]acetamide?
The InChIKey is DEFLYXPFEYIHGQ-NRFANRHFSA-N. The full InChI is InChI=1S/C31H46N8O3/c1-21(31(2,3)20-40)33-28(42)19-38-13-9-22(10-14-38)18-37-15-11-23(12-16-37)39-26-17-25(24-7-5-6-8-27(24)41)34-35-29(26)30(32-4)36-39/h5-8,17,21-23,40-41H,9-16,18-20H2,1-4H3,(H,32,36)(H,33,42)/t21-/m0/s1.
What are the key properties of N-[(2S)-4-hydroxy-3,3-dimethylbutan-2-yl]-2-[4-[[4-[6-(2-hydroxyphenyl)-3-(methylamino)pyrazolo[4,3-c]pyridazin-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]acetamide?
N-[(2S)-4-hydroxy-3,3-dimethylbutan-2-yl]-2-[4-[[4-[6-(2-hydroxyphenyl)-3-(methylamino)pyrazolo[4,3-c]pyridazin-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]acetamide has a molecular weight of 578.76 g/mol, XLogP of 3.11, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-4-hydroxy-3,3-dimethylbutan-2-yl]-2-[4-[[4-[6-(2-hydroxyphenyl)-3-(methylamino)pyrazolo[4,3-c]pyridazin-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]acetamide is sourced from PubChem (CID 174049111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).