2-[3-[[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]amino]-1,2,4-triazin-6-yl]-5-imidazo[1,2-b]pyridazin-6-ylphenol

C24H27FN8O — CID 139536872

IUPAC2-[3-[[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]amino]-1,2,4-triazin-6-yl]-5-imidazo[1,2-b]pyridazin-6-ylphenol
SMILESCC1(C)C[C@H](Nc2ncc(-c3ccc(-c4ccc5nccn5n4)cc3O)nn2)[C@H](F)C(C)(C)N1
InChIInChI=1S/C24H27FN8O/c1-23(2)12-17(21(25)24(3,4)32-23)28-22-27-13-18(29-30-22)15-6-5-14(11-19(15)34)16-7-8-20-26-9-10-33(20)31-16/h5-11,13,17,21,32,34H,12H2,1-4H3,(H,27,28,30)/t17-,21-/m0/s1
InChIKeyOKAJZJZCAPWSMW-UWJYYQICSA-N
MW462.53 g/mol
LogP3.62
Rot. Bonds4

About 2-[3-[[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]amino]-1,2,4-triazin-6-yl]-5-imidazo[1,2-b]pyridazin-6-ylphenol

2-[3-[[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]amino]-1,2,4-triazin-6-yl]-5-imidazo[1,2-b]pyridazin-6-ylphenol (PubChem CID 139536872) has the molecular formula C24H27FN8O and a molecular weight of 462.53 g/mol. Its IUPAC name is 2-[3-[[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]amino]-1,2,4-triazin-6-yl]-5-imidazo[1,2-b]pyridazin-6-ylphenol.

Molecular Properties

Compound Name2-[3-[[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]amino]-1,2,4-triazin-6-yl]-5-imidazo[1,2-b]pyridazin-6-ylphenol
PubChem CID139536872
Molecular FormulaC24H27FN8O
Molecular Weight462.53 g/mol
Exact Mass462.23
IUPAC Name2-[3-[[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]amino]-1,2,4-triazin-6-yl]-5-imidazo[1,2-b]pyridazin-6-ylphenol
SMILESCC1(C)C[C@H](Nc2ncc(-c3ccc(-c4ccc5nccn5n4)cc3O)nn2)[C@H](F)C(C)(C)N1
InChIInChI=1S/C24H27FN8O/c1-23(2)12-17(21(25)24(3,4)32-23)28-22-27-13-18(29-30-22)15-6-5-14(11-19(15)34)16-7-8-20-26-9-10-33(20)31-16/h5-11,13,17,21,32,34H,12H2,1-4H3,(H,27,28,30)/t17-,21-/m0/s1
InChIKeyOKAJZJZCAPWSMW-UWJYYQICSA-N
XLogP3.62
TPSA113.15 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.53
LogP ≤ 53.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 2-[3-[[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]amino]-1,2,4-triazin-6-yl]-5-imidazo[1,2-b]pyridazin-6-ylphenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]amino]-1,2,4-triazin-6-yl]-5-imidazo[1,2-b]pyridazin-6-ylphenol?
The IUPAC name of 2-[3-[[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]amino]-1,2,4-triazin-6-yl]-5-imidazo[1,2-b]pyridazin-6-ylphenol (CID 139536872) is 2-[3-[[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]amino]-1,2,4-triazin-6-yl]-5-imidazo[1,2-b]pyridazin-6-ylphenol.
What is the SMILES notation for 2-[3-[[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]amino]-1,2,4-triazin-6-yl]-5-imidazo[1,2-b]pyridazin-6-ylphenol?
The canonical SMILES for 2-[3-[[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]amino]-1,2,4-triazin-6-yl]-5-imidazo[1,2-b]pyridazin-6-ylphenol is CC1(C)C[C@H](Nc2ncc(-c3ccc(-c4ccc5nccn5n4)cc3O)nn2)[C@H](F)C(C)(C)N1.
What is the InChIKey of 2-[3-[[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]amino]-1,2,4-triazin-6-yl]-5-imidazo[1,2-b]pyridazin-6-ylphenol?
The InChIKey is OKAJZJZCAPWSMW-UWJYYQICSA-N. The full InChI is InChI=1S/C24H27FN8O/c1-23(2)12-17(21(25)24(3,4)32-23)28-22-27-13-18(29-30-22)15-6-5-14(11-19(15)34)16-7-8-20-26-9-10-33(20)31-16/h5-11,13,17,21,32,34H,12H2,1-4H3,(H,27,28,30)/t17-,21-/m0/s1.
What are the key properties of 2-[3-[[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]amino]-1,2,4-triazin-6-yl]-5-imidazo[1,2-b]pyridazin-6-ylphenol?
2-[3-[[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]amino]-1,2,4-triazin-6-yl]-5-imidazo[1,2-b]pyridazin-6-ylphenol has a molecular weight of 462.53 g/mol, XLogP of 3.62, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]amino]-1,2,4-triazin-6-yl]-5-imidazo[1,2-b]pyridazin-6-ylphenol is sourced from PubChem (CID 139536872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).