2-[6-[azepan-4-yl(methyl)amino]-[1,3]thiazolo[4,5-c]pyridazin-3-yl]-5-(5-fluoro-1H-pyrazol-4-yl)phenol

C21H22FN7OS — CID 150257072

IUPAC2-[6-[azepan-4-yl(methyl)amino]-[1,3]thiazolo[4,5-c]pyridazin-3-yl]-5-(5-fluoro-1H-pyrazol-4-yl)phenol
SMILESCN(c1nc2nnc(-c3ccc(-c4cn[nH]c4F)cc3O)cc2s1)C1CCCNCC1
InChIInChI=1S/C21H22FN7OS/c1-29(13-3-2-7-23-8-6-13)21-25-20-18(31-21)10-16(26-28-20)14-5-4-12(9-17(14)30)15-11-24-27-19(15)22/h4-5,9-11,13,23,30H,2-3,6-8H2,1H3,(H,24,27)
InChIKeyGATWVDFBSIQRNV-UHFFFAOYSA-N
MW439.52 g/mol
LogP3.57
Rot. Bonds4

About 2-[6-[azepan-4-yl(methyl)amino]-[1,3]thiazolo[4,5-c]pyridazin-3-yl]-5-(5-fluoro-1H-pyrazol-4-yl)phenol

2-[6-[azepan-4-yl(methyl)amino]-[1,3]thiazolo[4,5-c]pyridazin-3-yl]-5-(5-fluoro-1H-pyrazol-4-yl)phenol (PubChem CID 150257072) has the molecular formula C21H22FN7OS and a molecular weight of 439.52 g/mol. Its IUPAC name is 2-[6-[azepan-4-yl(methyl)amino]-[1,3]thiazolo[4,5-c]pyridazin-3-yl]-5-(5-fluoro-1H-pyrazol-4-yl)phenol.

Molecular Properties

Compound Name2-[6-[azepan-4-yl(methyl)amino]-[1,3]thiazolo[4,5-c]pyridazin-3-yl]-5-(5-fluoro-1H-pyrazol-4-yl)phenol
PubChem CID150257072
Molecular FormulaC21H22FN7OS
Molecular Weight439.52 g/mol
Exact Mass439.16
IUPAC Name2-[6-[azepan-4-yl(methyl)amino]-[1,3]thiazolo[4,5-c]pyridazin-3-yl]-5-(5-fluoro-1H-pyrazol-4-yl)phenol
SMILESCN(c1nc2nnc(-c3ccc(-c4cn[nH]c4F)cc3O)cc2s1)C1CCCNCC1
InChIInChI=1S/C21H22FN7OS/c1-29(13-3-2-7-23-8-6-13)21-25-20-18(31-21)10-16(26-28-20)14-5-4-12(9-17(14)30)15-11-24-27-19(15)22/h4-5,9-11,13,23,30H,2-3,6-8H2,1H3,(H,24,27)
InChIKeyGATWVDFBSIQRNV-UHFFFAOYSA-N
XLogP3.57
TPSA102.85 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.52
LogP ≤ 53.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[azepan-4-yl(methyl)amino]-[1,3]thiazolo[4,5-c]pyridazin-3-yl]-5-(5-fluoro-1H-pyrazol-4-yl)phenol?
The IUPAC name of 2-[6-[azepan-4-yl(methyl)amino]-[1,3]thiazolo[4,5-c]pyridazin-3-yl]-5-(5-fluoro-1H-pyrazol-4-yl)phenol (CID 150257072) is 2-[6-[azepan-4-yl(methyl)amino]-[1,3]thiazolo[4,5-c]pyridazin-3-yl]-5-(5-fluoro-1H-pyrazol-4-yl)phenol.
What is the SMILES notation for 2-[6-[azepan-4-yl(methyl)amino]-[1,3]thiazolo[4,5-c]pyridazin-3-yl]-5-(5-fluoro-1H-pyrazol-4-yl)phenol?
The canonical SMILES for 2-[6-[azepan-4-yl(methyl)amino]-[1,3]thiazolo[4,5-c]pyridazin-3-yl]-5-(5-fluoro-1H-pyrazol-4-yl)phenol is CN(c1nc2nnc(-c3ccc(-c4cn[nH]c4F)cc3O)cc2s1)C1CCCNCC1.
What is the InChIKey of 2-[6-[azepan-4-yl(methyl)amino]-[1,3]thiazolo[4,5-c]pyridazin-3-yl]-5-(5-fluoro-1H-pyrazol-4-yl)phenol?
The InChIKey is GATWVDFBSIQRNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN7OS/c1-29(13-3-2-7-23-8-6-13)21-25-20-18(31-21)10-16(26-28-20)14-5-4-12(9-17(14)30)15-11-24-27-19(15)22/h4-5,9-11,13,23,30H,2-3,6-8H2,1H3,(H,24,27).
What are the key properties of 2-[6-[azepan-4-yl(methyl)amino]-[1,3]thiazolo[4,5-c]pyridazin-3-yl]-5-(5-fluoro-1H-pyrazol-4-yl)phenol?
2-[6-[azepan-4-yl(methyl)amino]-[1,3]thiazolo[4,5-c]pyridazin-3-yl]-5-(5-fluoro-1H-pyrazol-4-yl)phenol has a molecular weight of 439.52 g/mol, XLogP of 3.57, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[azepan-4-yl(methyl)amino]-[1,3]thiazolo[4,5-c]pyridazin-3-yl]-5-(5-fluoro-1H-pyrazol-4-yl)phenol is sourced from PubChem (CID 150257072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).