(2R)-1-[4-[6-[[(1R)-1-(5-fluoro-2-methoxyphenyl)ethyl]amino]imidazo[1,2-b]pyridazin-3-yl]triazol-1-yl]propan-2-ol

C20H22FN7O2 — CID 171060738

IUPAC(2R)-1-[4-[6-[[(1R)-1-(5-fluoro-2-methoxyphenyl)ethyl]amino]imidazo[1,2-b]pyridazin-3-yl]triazol-1-yl]propan-2-ol
SMILESCOc1ccc(F)cc1[C@@H](C)Nc1ccc2ncc(-c3cn(C[C@@H](C)O)nn3)n2n1
InChIInChI=1S/C20H22FN7O2/c1-12(29)10-27-11-16(24-26-27)17-9-22-20-7-6-19(25-28(17)20)23-13(2)15-8-14(21)4-5-18(15)30-3/h4-9,11-13,29H,10H2,1-3H3,(H,23,25)/t12-,13-/m1/s1
InChIKeyBVKREGSUCMBNMH-CHWSQXEVSA-N
MW411.44 g/mol
LogP2.69
Rot. Bonds7

About (2R)-1-[4-[6-[[(1R)-1-(5-fluoro-2-methoxyphenyl)ethyl]amino]imidazo[1,2-b]pyridazin-3-yl]triazol-1-yl]propan-2-ol

(2R)-1-[4-[6-[[(1R)-1-(5-fluoro-2-methoxyphenyl)ethyl]amino]imidazo[1,2-b]pyridazin-3-yl]triazol-1-yl]propan-2-ol (PubChem CID 171060738) has the molecular formula C20H22FN7O2 and a molecular weight of 411.44 g/mol. Its IUPAC name is (2R)-1-[4-[6-[[(1R)-1-(5-fluoro-2-methoxyphenyl)ethyl]amino]imidazo[1,2-b]pyridazin-3-yl]triazol-1-yl]propan-2-ol.

Molecular Properties

Compound Name(2R)-1-[4-[6-[[(1R)-1-(5-fluoro-2-methoxyphenyl)ethyl]amino]imidazo[1,2-b]pyridazin-3-yl]triazol-1-yl]propan-2-ol
PubChem CID171060738
Molecular FormulaC20H22FN7O2
Molecular Weight411.44 g/mol
Exact Mass411.18
IUPAC Name(2R)-1-[4-[6-[[(1R)-1-(5-fluoro-2-methoxyphenyl)ethyl]amino]imidazo[1,2-b]pyridazin-3-yl]triazol-1-yl]propan-2-ol
SMILESCOc1ccc(F)cc1[C@@H](C)Nc1ccc2ncc(-c3cn(C[C@@H](C)O)nn3)n2n1
InChIInChI=1S/C20H22FN7O2/c1-12(29)10-27-11-16(24-26-27)17-9-22-20-7-6-19(25-28(17)20)23-13(2)15-8-14(21)4-5-18(15)30-3/h4-9,11-13,29H,10H2,1-3H3,(H,23,25)/t12-,13-/m1/s1
InChIKeyBVKREGSUCMBNMH-CHWSQXEVSA-N
XLogP2.69
TPSA102.39 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.44
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

3-[1-(azetidin-3-yl)triazol-4-yl]-N-[(1R)-1-(5-fluoro-2-methoxyphenyl)ethyl]imidazo[1,2-b]pyridazin-6-amine
CID 171060750
2-[(1R)-1-[[3-[1-(4-aminophenyl)triazol-4-yl]imidazo[1,2-b]pyridazin-6-yl]amino]ethyl]-4-fluorophenol
CID 171060746
4-fluoro-2-[(1R)-1-[[3-[1-[(1R,3R)-3-hydroxycyclopentyl]triazol-4-yl]imidazo[1,2-b]pyridazin-6-yl]amino]ethyl]phenol
CID 171060736
(2S)-2-[[3-(3,4-dimethoxyphenyl)imidazo[1,2-b]pyridazin-6-yl]amino]-3-methylbutan-1-ol
CID 58857690
N-[1-(5-fluoro-2-methoxyphenyl)ethyl]-5,6-dimethylpyridazin-3-amine
CID 133489990
5-fluoro-3-[(1R)-1-[[3-[4-(2-hydroxyethyl)-2-pyridinyl]imidazo[1,2-b]pyridazin-6-yl]amino]ethyl]-1H-pyridin-2-one
CID 171062779
N'-tert-butyl-N-[1-(5-fluoro-2-methoxyphenyl)ethyl]ethane-1,2-diamine
CID 107445151
N-[1-(5-fluoro-2-methoxyphenyl)ethyl]-3-methylsulfanylpropan-1-amine
CID 43728630
3-(5-fluoro-2-methoxyphenyl)butan-2-ol
CID 82781916
(1R)-1-(5-fluoro-2-methoxyphenyl)ethanol
CID 26597266
3-[4-[(2R)-2-aminopropoxy]phenyl]-N-[(1R)-1-(3-fluorophenyl)ethyl]imidazo[1,2-b]pyridazin-6-amine;methane
CID 161077798
5-fluoro-3-[(1R)-1-[[3-[4-(2-hydroxyethyl)pyrimidin-2-yl]imidazo[1,2-b]pyridazin-6-yl]amino]ethyl]-1H-pyridin-2-one
CID 171062778

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-[6-[[(1R)-1-(5-fluoro-2-methoxyphenyl)ethyl]amino]imidazo[1,2-b]pyridazin-3-yl]triazol-1-yl]propan-2-ol?
The IUPAC name of (2R)-1-[4-[6-[[(1R)-1-(5-fluoro-2-methoxyphenyl)ethyl]amino]imidazo[1,2-b]pyridazin-3-yl]triazol-1-yl]propan-2-ol (CID 171060738) is (2R)-1-[4-[6-[[(1R)-1-(5-fluoro-2-methoxyphenyl)ethyl]amino]imidazo[1,2-b]pyridazin-3-yl]triazol-1-yl]propan-2-ol.
What is the SMILES notation for (2R)-1-[4-[6-[[(1R)-1-(5-fluoro-2-methoxyphenyl)ethyl]amino]imidazo[1,2-b]pyridazin-3-yl]triazol-1-yl]propan-2-ol?
The canonical SMILES for (2R)-1-[4-[6-[[(1R)-1-(5-fluoro-2-methoxyphenyl)ethyl]amino]imidazo[1,2-b]pyridazin-3-yl]triazol-1-yl]propan-2-ol is COc1ccc(F)cc1[C@@H](C)Nc1ccc2ncc(-c3cn(C[C@@H](C)O)nn3)n2n1.
What is the InChIKey of (2R)-1-[4-[6-[[(1R)-1-(5-fluoro-2-methoxyphenyl)ethyl]amino]imidazo[1,2-b]pyridazin-3-yl]triazol-1-yl]propan-2-ol?
The InChIKey is BVKREGSUCMBNMH-CHWSQXEVSA-N. The full InChI is InChI=1S/C20H22FN7O2/c1-12(29)10-27-11-16(24-26-27)17-9-22-20-7-6-19(25-28(17)20)23-13(2)15-8-14(21)4-5-18(15)30-3/h4-9,11-13,29H,10H2,1-3H3,(H,23,25)/t12-,13-/m1/s1.
What are the key properties of (2R)-1-[4-[6-[[(1R)-1-(5-fluoro-2-methoxyphenyl)ethyl]amino]imidazo[1,2-b]pyridazin-3-yl]triazol-1-yl]propan-2-ol?
(2R)-1-[4-[6-[[(1R)-1-(5-fluoro-2-methoxyphenyl)ethyl]amino]imidazo[1,2-b]pyridazin-3-yl]triazol-1-yl]propan-2-ol has a molecular weight of 411.44 g/mol, XLogP of 2.69, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[4-[6-[[(1R)-1-(5-fluoro-2-methoxyphenyl)ethyl]amino]imidazo[1,2-b]pyridazin-3-yl]triazol-1-yl]propan-2-ol is sourced from PubChem (CID 171060738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).