tert-butyl 4-[2-fluoro-5-methoxy-4-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]phenyl]pyrazole-1-carboxylate

C29H39FN6O3 — CID 86710670

IUPACtert-butyl 4-[2-fluoro-5-methoxy-4-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]phenyl]pyrazole-1-carboxylate
SMILESCOc1cc(-c2cnn(C(=O)OC(C)(C)C)c2)c(F)cc1-c1ccc(N(C)C2CC(C)(C)NC(C)(C)C2)nn1
InChIInChI=1S/C29H39FN6O3/c1-27(2,3)39-26(37)36-17-18(16-31-36)20-13-24(38-9)21(12-22(20)30)23-10-11-25(33-32-23)35(8)19-14-28(4,5)34-29(6,7)15-19/h10-13,16-17,19,34H,14-15H2,1-9H3
InChIKeyMRBWELUJPTWCMP-UHFFFAOYSA-N
MW538.67 g/mol
LogP5.68
Rot. Bonds5

About tert-butyl 4-[2-fluoro-5-methoxy-4-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]phenyl]pyrazole-1-carboxylate

tert-butyl 4-[2-fluoro-5-methoxy-4-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]phenyl]pyrazole-1-carboxylate (PubChem CID 86710670) has the molecular formula C29H39FN6O3 and a molecular weight of 538.67 g/mol. Its IUPAC name is tert-butyl 4-[2-fluoro-5-methoxy-4-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]phenyl]pyrazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-fluoro-5-methoxy-4-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]phenyl]pyrazole-1-carboxylate
PubChem CID86710670
Molecular FormulaC29H39FN6O3
Molecular Weight538.67 g/mol
Exact Mass538.31
IUPAC Nametert-butyl 4-[2-fluoro-5-methoxy-4-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]phenyl]pyrazole-1-carboxylate
SMILESCOc1cc(-c2cnn(C(=O)OC(C)(C)C)c2)c(F)cc1-c1ccc(N(C)C2CC(C)(C)NC(C)(C)C2)nn1
InChIInChI=1S/C29H39FN6O3/c1-27(2,3)39-26(37)36-17-18(16-31-36)20-13-24(38-9)21(12-22(20)30)23-10-11-25(33-32-23)35(8)19-14-28(4,5)34-29(6,7)15-19/h10-13,16-17,19,34H,14-15H2,1-9H3
InChIKeyMRBWELUJPTWCMP-UHFFFAOYSA-N
XLogP5.68
TPSA94.40 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.67
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-fluoro-5-methoxy-4-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]phenyl]pyrazole-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-fluoro-5-methoxy-4-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]phenyl]pyrazole-1-carboxylate (CID 86710670) is tert-butyl 4-[2-fluoro-5-methoxy-4-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]phenyl]pyrazole-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-fluoro-5-methoxy-4-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]phenyl]pyrazole-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-fluoro-5-methoxy-4-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]phenyl]pyrazole-1-carboxylate is COc1cc(-c2cnn(C(=O)OC(C)(C)C)c2)c(F)cc1-c1ccc(N(C)C2CC(C)(C)NC(C)(C)C2)nn1.
What is the InChIKey of tert-butyl 4-[2-fluoro-5-methoxy-4-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]phenyl]pyrazole-1-carboxylate?
The InChIKey is MRBWELUJPTWCMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39FN6O3/c1-27(2,3)39-26(37)36-17-18(16-31-36)20-13-24(38-9)21(12-22(20)30)23-10-11-25(33-32-23)35(8)19-14-28(4,5)34-29(6,7)15-19/h10-13,16-17,19,34H,14-15H2,1-9H3.
What are the key properties of tert-butyl 4-[2-fluoro-5-methoxy-4-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]phenyl]pyrazole-1-carboxylate?
tert-butyl 4-[2-fluoro-5-methoxy-4-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]phenyl]pyrazole-1-carboxylate has a molecular weight of 538.67 g/mol, XLogP of 5.68, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-fluoro-5-methoxy-4-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]phenyl]pyrazole-1-carboxylate is sourced from PubChem (CID 86710670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).