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

C28H39FN6O4 — CID 166718196

IUPAC2-[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
SMILESC[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](NC(=O)CC1CCN(c2cc(-c3cccc(F)c3O)nnc2N)CC1)C(C)(C)C
InChIInChI=1S/C28H39FN6O4/c1-16-12-18(36)15-35(16)27(39)25(28(2,3)4)31-23(37)13-17-8-10-34(11-9-17)22-14-21(32-33-26(22)30)19-6-5-7-20(29)24(19)38/h5-7,14,16-18,25,36,38H,8-13,15H2,1-4H3,(H2,30,33)(H,31,37)/t16-,18-,25-/m1/s1
InChIKeyGEPFPCGRIDTRTL-BXZDMCNWSA-N
MW542.66 g/mol
LogP2.69
Rot. Bonds6

About 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

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 (PubChem CID 166718196) has the molecular formula C28H39FN6O4 and a molecular weight of 542.66 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID166718196
Molecular FormulaC28H39FN6O4
Molecular Weight542.66 g/mol
Exact Mass542.30
IUPAC Name2-[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
SMILESC[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](NC(=O)CC1CCN(c2cc(-c3cccc(F)c3O)nnc2N)CC1)C(C)(C)C
InChIInChI=1S/C28H39FN6O4/c1-16-12-18(36)15-35(16)27(39)25(28(2,3)4)31-23(37)13-17-8-10-34(11-9-17)22-14-21(32-33-26(22)30)19-6-5-7-20(29)24(19)38/h5-7,14,16-18,25,36,38H,8-13,15H2,1-4H3,(H2,30,33)(H,31,37)/t16-,18-,25-/m1/s1
InChIKeyGEPFPCGRIDTRTL-BXZDMCNWSA-N
XLogP2.69
TPSA144.91 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.66
LogP ≤ 52.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](NC(=O)CC1CCN(c2cc(-c3cccc(F)c3O)nnc2N)CC1)C(C)(C)C.
What is the InChIKey of 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?
The InChIKey is GEPFPCGRIDTRTL-BXZDMCNWSA-N. The full InChI is InChI=1S/C28H39FN6O4/c1-16-12-18(36)15-35(16)27(39)25(28(2,3)4)31-23(37)13-17-8-10-34(11-9-17)22-14-21(32-33-26(22)30)19-6-5-7-20(29)24(19)38/h5-7,14,16-18,25,36,38H,8-13,15H2,1-4H3,(H2,30,33)(H,31,37)/t16-,18-,25-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 542.66 g/mol, XLogP of 2.69, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 166718196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).