[5-[3-[fluoro(quinolin-6-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]thiophen-2-yl]-(4-methylsulfinylpiperazin-1-yl)methanone

C25H22FN7O2S2 — CID 122662898

IUPAC[5-[3-[fluoro(quinolin-6-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]thiophen-2-yl]-(4-methylsulfinylpiperazin-1-yl)methanone
SMILESCS(=O)N1CCN(C(=O)c2ccc(-c3ccc4nnc(C(F)c5ccc6ncccc6c5)n4n3)s2)CC1
InChIInChI=1S/C25H22FN7O2S2/c1-37(35)32-13-11-31(12-14-32)25(34)21-8-7-20(36-21)19-6-9-22-28-29-24(33(22)30-19)23(26)17-4-5-18-16(15-17)3-2-10-27-18/h2-10,15,23H,11-14H2,1H3
InChIKeyNLQJGHOBEYHUFP-UHFFFAOYSA-N
MW535.63 g/mol
LogP3.51
Rot. Bonds5

About [5-[3-[fluoro(quinolin-6-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]thiophen-2-yl]-(4-methylsulfinylpiperazin-1-yl)methanone

[5-[3-[fluoro(quinolin-6-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]thiophen-2-yl]-(4-methylsulfinylpiperazin-1-yl)methanone (PubChem CID 122662898) has the molecular formula C25H22FN7O2S2 and a molecular weight of 535.63 g/mol. Its IUPAC name is [5-[3-[fluoro(quinolin-6-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]thiophen-2-yl]-(4-methylsulfinylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[5-[3-[fluoro(quinolin-6-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]thiophen-2-yl]-(4-methylsulfinylpiperazin-1-yl)methanone
PubChem CID122662898
Molecular FormulaC25H22FN7O2S2
Molecular Weight535.63 g/mol
Exact Mass535.13
IUPAC Name[5-[3-[fluoro(quinolin-6-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]thiophen-2-yl]-(4-methylsulfinylpiperazin-1-yl)methanone
SMILESCS(=O)N1CCN(C(=O)c2ccc(-c3ccc4nnc(C(F)c5ccc6ncccc6c5)n4n3)s2)CC1
InChIInChI=1S/C25H22FN7O2S2/c1-37(35)32-13-11-31(12-14-32)25(34)21-8-7-20(36-21)19-6-9-22-28-29-24(33(22)30-19)23(26)17-4-5-18-16(15-17)3-2-10-27-18/h2-10,15,23H,11-14H2,1H3
InChIKeyNLQJGHOBEYHUFP-UHFFFAOYSA-N
XLogP3.51
TPSA96.59 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.63
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze [5-[3-[fluoro(quinolin-6-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]thiophen-2-yl]-(4-methylsulfinylpiperazin-1-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [5-[3-[fluoro(quinolin-6-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]thiophen-2-yl]-(4-methylsulfinylpiperazin-1-yl)methanone?
The IUPAC name of [5-[3-[fluoro(quinolin-6-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]thiophen-2-yl]-(4-methylsulfinylpiperazin-1-yl)methanone (CID 122662898) is [5-[3-[fluoro(quinolin-6-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]thiophen-2-yl]-(4-methylsulfinylpiperazin-1-yl)methanone.
What is the SMILES notation for [5-[3-[fluoro(quinolin-6-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]thiophen-2-yl]-(4-methylsulfinylpiperazin-1-yl)methanone?
The canonical SMILES for [5-[3-[fluoro(quinolin-6-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]thiophen-2-yl]-(4-methylsulfinylpiperazin-1-yl)methanone is CS(=O)N1CCN(C(=O)c2ccc(-c3ccc4nnc(C(F)c5ccc6ncccc6c5)n4n3)s2)CC1.
What is the InChIKey of [5-[3-[fluoro(quinolin-6-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]thiophen-2-yl]-(4-methylsulfinylpiperazin-1-yl)methanone?
The InChIKey is NLQJGHOBEYHUFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN7O2S2/c1-37(35)32-13-11-31(12-14-32)25(34)21-8-7-20(36-21)19-6-9-22-28-29-24(33(22)30-19)23(26)17-4-5-18-16(15-17)3-2-10-27-18/h2-10,15,23H,11-14H2,1H3.
What are the key properties of [5-[3-[fluoro(quinolin-6-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]thiophen-2-yl]-(4-methylsulfinylpiperazin-1-yl)methanone?
[5-[3-[fluoro(quinolin-6-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]thiophen-2-yl]-(4-methylsulfinylpiperazin-1-yl)methanone has a molecular weight of 535.63 g/mol, XLogP of 3.51, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[3-[fluoro(quinolin-6-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]thiophen-2-yl]-(4-methylsulfinylpiperazin-1-yl)methanone is sourced from PubChem (CID 122662898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).