5-chloro-3-fluoro-2-[4-[(2-hydroxy-2-methylpropyl)amino]pyrido[3,4-d]pyridazin-1-yl]phenol

C17H16ClFN4O2 — CID 166456077

IUPAC5-chloro-3-fluoro-2-[4-[(2-hydroxy-2-methylpropyl)amino]pyrido[3,4-d]pyridazin-1-yl]phenol
SMILESCC(C)(O)CNc1nnc(-c2c(O)cc(Cl)cc2F)c2ccncc12
InChIInChI=1S/C17H16ClFN4O2/c1-17(2,25)8-21-16-11-7-20-4-3-10(11)15(22-23-16)14-12(19)5-9(18)6-13(14)24/h3-7,24-25H,8H2,1-2H3,(H,21,23)
InChIKeyVUNPYVDSKUKAPH-UHFFFAOYSA-N
MW362.79 g/mol
LogP3.37
Rot. Bonds4

About 5-chloro-3-fluoro-2-[4-[(2-hydroxy-2-methylpropyl)amino]pyrido[3,4-d]pyridazin-1-yl]phenol

5-chloro-3-fluoro-2-[4-[(2-hydroxy-2-methylpropyl)amino]pyrido[3,4-d]pyridazin-1-yl]phenol (PubChem CID 166456077) has the molecular formula C17H16ClFN4O2 and a molecular weight of 362.79 g/mol. Its IUPAC name is 5-chloro-3-fluoro-2-[4-[(2-hydroxy-2-methylpropyl)amino]pyrido[3,4-d]pyridazin-1-yl]phenol.

Molecular Properties

Compound Name5-chloro-3-fluoro-2-[4-[(2-hydroxy-2-methylpropyl)amino]pyrido[3,4-d]pyridazin-1-yl]phenol
PubChem CID166456077
Molecular FormulaC17H16ClFN4O2
Molecular Weight362.79 g/mol
Exact Mass362.09
IUPAC Name5-chloro-3-fluoro-2-[4-[(2-hydroxy-2-methylpropyl)amino]pyrido[3,4-d]pyridazin-1-yl]phenol
SMILESCC(C)(O)CNc1nnc(-c2c(O)cc(Cl)cc2F)c2ccncc12
InChIInChI=1S/C17H16ClFN4O2/c1-17(2,25)8-21-16-11-7-20-4-3-10(11)15(22-23-16)14-12(19)5-9(18)6-13(14)24/h3-7,24-25H,8H2,1-2H3,(H,21,23)
InChIKeyVUNPYVDSKUKAPH-UHFFFAOYSA-N
XLogP3.37
TPSA91.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.79
LogP ≤ 53.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 5-chloro-3-fluoro-2-[4-[(2-hydroxy-2-methylpropyl)amino]pyrido[3,4-d]pyridazin-1-yl]phenol with MolForge

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Related Compounds

US11702418, Example 20-1
CID 156495566
US11208399, Example 35
CID 155284800
US11208399, Example 34
CID 155284866
US11970463, Example 55
CID 166456066
US11970463, Example 79
CID 166456129
US11970463, Example 88
CID 166456146
NLRP3 inflammasome inhibitor
CID 167292648
US11970463, Example 75
CID 167292657
US11970463, Example 46
CID 167292694
US11970463, Example 57
CID 167292725
US11970463, Example 76
CID 167292883
US11970463, Example 80
CID 167292912

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-fluoro-2-[4-[(2-hydroxy-2-methylpropyl)amino]pyrido[3,4-d]pyridazin-1-yl]phenol?
The IUPAC name of 5-chloro-3-fluoro-2-[4-[(2-hydroxy-2-methylpropyl)amino]pyrido[3,4-d]pyridazin-1-yl]phenol (CID 166456077) is 5-chloro-3-fluoro-2-[4-[(2-hydroxy-2-methylpropyl)amino]pyrido[3,4-d]pyridazin-1-yl]phenol.
What is the SMILES notation for 5-chloro-3-fluoro-2-[4-[(2-hydroxy-2-methylpropyl)amino]pyrido[3,4-d]pyridazin-1-yl]phenol?
The canonical SMILES for 5-chloro-3-fluoro-2-[4-[(2-hydroxy-2-methylpropyl)amino]pyrido[3,4-d]pyridazin-1-yl]phenol is CC(C)(O)CNc1nnc(-c2c(O)cc(Cl)cc2F)c2ccncc12.
What is the InChIKey of 5-chloro-3-fluoro-2-[4-[(2-hydroxy-2-methylpropyl)amino]pyrido[3,4-d]pyridazin-1-yl]phenol?
The InChIKey is VUNPYVDSKUKAPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClFN4O2/c1-17(2,25)8-21-16-11-7-20-4-3-10(11)15(22-23-16)14-12(19)5-9(18)6-13(14)24/h3-7,24-25H,8H2,1-2H3,(H,21,23).
What are the key properties of 5-chloro-3-fluoro-2-[4-[(2-hydroxy-2-methylpropyl)amino]pyrido[3,4-d]pyridazin-1-yl]phenol?
5-chloro-3-fluoro-2-[4-[(2-hydroxy-2-methylpropyl)amino]pyrido[3,4-d]pyridazin-1-yl]phenol has a molecular weight of 362.79 g/mol, XLogP of 3.37, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-fluoro-2-[4-[(2-hydroxy-2-methylpropyl)amino]pyrido[3,4-d]pyridazin-1-yl]phenol is sourced from PubChem (CID 166456077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).