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

C27H38FN7O4 — CID 166718213

IUPAC2-[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
SMILESC[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](NC(=O)CN1CCN(c2cc(-c3cccc(F)c3O)nnc2N)CC1)C(C)(C)C
InChIInChI=1S/C27H38FN7O4/c1-16-12-17(36)14-35(16)26(39)24(27(2,3)4)30-22(37)15-33-8-10-34(11-9-33)21-13-20(31-32-25(21)29)18-6-5-7-19(28)23(18)38/h5-7,13,16-17,24,36,38H,8-12,14-15H2,1-4H3,(H2,29,32)(H,30,37)/t16-,17-,24-/m1/s1
InChIKeyCUAVMXILDIOVHP-HOZJOUCCSA-N
MW543.64 g/mol
LogP1.21
Rot. Bonds6

About 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

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 (PubChem CID 166718213) has the molecular formula C27H38FN7O4 and a molecular weight of 543.64 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID166718213
Molecular FormulaC27H38FN7O4
Molecular Weight543.64 g/mol
Exact Mass543.30
IUPAC Name2-[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
SMILESC[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](NC(=O)CN1CCN(c2cc(-c3cccc(F)c3O)nnc2N)CC1)C(C)(C)C
InChIInChI=1S/C27H38FN7O4/c1-16-12-17(36)14-35(16)26(39)24(27(2,3)4)30-22(37)15-33-8-10-34(11-9-33)21-13-20(31-32-25(21)29)18-6-5-7-19(28)23(18)38/h5-7,13,16-17,24,36,38H,8-12,14-15H2,1-4H3,(H2,29,32)(H,30,37)/t16-,17-,24-/m1/s1
InChIKeyCUAVMXILDIOVHP-HOZJOUCCSA-N
XLogP1.21
TPSA148.15 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.64
LogP ≤ 51.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](NC(=O)CN1CCN(c2cc(-c3cccc(F)c3O)nnc2N)CC1)C(C)(C)C.
What is the InChIKey of 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?
The InChIKey is CUAVMXILDIOVHP-HOZJOUCCSA-N. The full InChI is InChI=1S/C27H38FN7O4/c1-16-12-17(36)14-35(16)26(39)24(27(2,3)4)30-22(37)15-33-8-10-34(11-9-33)21-13-20(31-32-25(21)29)18-6-5-7-19(28)23(18)38/h5-7,13,16-17,24,36,38H,8-12,14-15H2,1-4H3,(H2,29,32)(H,30,37)/t16-,17-,24-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 543.64 g/mol, XLogP of 1.21, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 166718213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).