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

C27H38FN7O3 — CID 166718186

IUPAC2-[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
SMILESC[C@@H]1C[C@@H](F)CN1C(=O)[C@@H](NC(=O)CN1CCN(c2cc(-c3ccccc3O)nnc2N)CC1)C(C)(C)C
InChIInChI=1S/C27H38FN7O3/c1-17-13-18(28)15-35(17)26(38)24(27(2,3)4)30-23(37)16-33-9-11-34(12-10-33)21-14-20(31-32-25(21)29)19-7-5-6-8-22(19)36/h5-8,14,17-18,24,36H,9-13,15-16H2,1-4H3,(H2,29,32)(H,30,37)/t17-,18-,24-/m1/s1
InChIKeyVJURHZNGCSGMJA-QZTZHPFYSA-N
MW527.65 g/mol
LogP2.04
Rot. Bonds6

About 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

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 (PubChem CID 166718186) has the molecular formula C27H38FN7O3 and a molecular weight of 527.65 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID166718186
Molecular FormulaC27H38FN7O3
Molecular Weight527.65 g/mol
Exact Mass527.30
IUPAC Name2-[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
SMILESC[C@@H]1C[C@@H](F)CN1C(=O)[C@@H](NC(=O)CN1CCN(c2cc(-c3ccccc3O)nnc2N)CC1)C(C)(C)C
InChIInChI=1S/C27H38FN7O3/c1-17-13-18(28)15-35(17)26(38)24(27(2,3)4)30-23(37)16-33-9-11-34(12-10-33)21-14-20(31-32-25(21)29)19-7-5-6-8-22(19)36/h5-8,14,17-18,24,36H,9-13,15-16H2,1-4H3,(H2,29,32)(H,30,37)/t17-,18-,24-/m1/s1
InChIKeyVJURHZNGCSGMJA-QZTZHPFYSA-N
XLogP2.04
TPSA127.92 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.65
LogP ≤ 52.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@@H]1C[C@@H](F)CN1C(=O)[C@@H](NC(=O)CN1CCN(c2cc(-c3ccccc3O)nnc2N)CC1)C(C)(C)C.
What is the InChIKey of 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?
The InChIKey is VJURHZNGCSGMJA-QZTZHPFYSA-N. The full InChI is InChI=1S/C27H38FN7O3/c1-17-13-18(28)15-35(17)26(38)24(27(2,3)4)30-23(37)16-33-9-11-34(12-10-33)21-14-20(31-32-25(21)29)19-7-5-6-8-22(19)36/h5-8,14,17-18,24,36H,9-13,15-16H2,1-4H3,(H2,29,32)(H,30,37)/t17-,18-,24-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 527.65 g/mol, XLogP of 2.04, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 166718186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).