[(3S)-1-[6-[6-(trifluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]piperidin-3-yl]methanol

C17H17F3N6O — CID 139357953

IUPAC[(3S)-1-[6-[6-(trifluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]piperidin-3-yl]methanol
SMILESOC[C@H]1CCCN(c2cc(-c3cnc4ccc(C(F)(F)F)nn34)ncn2)C1
InChIInChI=1S/C17H17F3N6O/c18-17(19,20)14-3-4-15-21-7-13(26(15)24-14)12-6-16(23-10-22-12)25-5-1-2-11(8-25)9-27/h3-4,6-7,10-11,27H,1-2,5,8-9H2/t11-/m0/s1
InChIKeyDHVVBCUCWDYJKJ-NSHDSACASA-N
MW378.36 g/mol
LogP2.41
Rot. Bonds3

About [(3S)-1-[6-[6-(trifluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]piperidin-3-yl]methanol

[(3S)-1-[6-[6-(trifluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]piperidin-3-yl]methanol (PubChem CID 139357953) has the molecular formula C17H17F3N6O and a molecular weight of 378.36 g/mol. Its IUPAC name is [(3S)-1-[6-[6-(trifluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]piperidin-3-yl]methanol.

Molecular Properties

Compound Name[(3S)-1-[6-[6-(trifluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]piperidin-3-yl]methanol
PubChem CID139357953
Molecular FormulaC17H17F3N6O
Molecular Weight378.36 g/mol
Exact Mass378.14
IUPAC Name[(3S)-1-[6-[6-(trifluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]piperidin-3-yl]methanol
SMILESOC[C@H]1CCCN(c2cc(-c3cnc4ccc(C(F)(F)F)nn34)ncn2)C1
InChIInChI=1S/C17H17F3N6O/c18-17(19,20)14-3-4-15-21-7-13(26(15)24-14)12-6-16(23-10-22-12)25-5-1-2-11(8-25)9-27/h3-4,6-7,10-11,27H,1-2,5,8-9H2/t11-/m0/s1
InChIKeyDHVVBCUCWDYJKJ-NSHDSACASA-N
XLogP2.41
TPSA79.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.36
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

6-(difluoromethyl)-3-[6-[3-(ethylsulfonylmethyl)piperidin-1-yl]pyrimidin-4-yl]imidazo[1,2-b]pyridazine
CID 146887524
6-(difluoromethyl)-3-[6-[3-[(sulfinatoamino)methyl]piperidin-1-yl]pyrimidin-4-yl]imidazo[1,2-b]pyridazine
CID 139357894
N-[[1-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]piperidin-3-yl]methyl]cyclopropanecarboxamide
CID 139359424
N-[[1-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]piperidin-3-yl]methyl]oxetane-3-sulfonamide
CID 139357557
3-[6-[2-methyl-3-(1H-pyrazol-4-yl)piperazin-1-yl]pyrimidin-4-yl]-6-(trifluoromethyl)imidazo[1,2-b]pyridazine
CID 139359753
1-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]piperidine-3-carboxamide
CID 139359592
1-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-N-methylpiperidine-3-sulfonamide
CID 139359615
N-[1-[4-[6-(trifluoromethyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperidin-3-yl]methanesulfonamide
CID 139359419
3-[2-[3-(1H-imidazol-5-yl)piperidin-1-yl]-4-pyridinyl]-6-(trifluoromethyl)imidazo[1,2-b]pyridazine
CID 139357677
[1-[6-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]pyrimidin-4-yl]piperidin-3-yl]methanol
CID 133299161
[(3R)-1-[6-(diethylamino)pyrimidin-4-yl]piperidin-3-yl]methanol
CID 86331729
[1-[6-(diethylamino)pyrimidin-4-yl]piperidin-3-yl]methanol
CID 66570083

Frequently Asked Questions

What is the IUPAC name of [(3S)-1-[6-[6-(trifluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]piperidin-3-yl]methanol?
The IUPAC name of [(3S)-1-[6-[6-(trifluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]piperidin-3-yl]methanol (CID 139357953) is [(3S)-1-[6-[6-(trifluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]piperidin-3-yl]methanol.
What is the SMILES notation for [(3S)-1-[6-[6-(trifluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]piperidin-3-yl]methanol?
The canonical SMILES for [(3S)-1-[6-[6-(trifluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]piperidin-3-yl]methanol is OC[C@H]1CCCN(c2cc(-c3cnc4ccc(C(F)(F)F)nn34)ncn2)C1.
What is the InChIKey of [(3S)-1-[6-[6-(trifluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]piperidin-3-yl]methanol?
The InChIKey is DHVVBCUCWDYJKJ-NSHDSACASA-N. The full InChI is InChI=1S/C17H17F3N6O/c18-17(19,20)14-3-4-15-21-7-13(26(15)24-14)12-6-16(23-10-22-12)25-5-1-2-11(8-25)9-27/h3-4,6-7,10-11,27H,1-2,5,8-9H2/t11-/m0/s1.
What are the key properties of [(3S)-1-[6-[6-(trifluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]piperidin-3-yl]methanol?
[(3S)-1-[6-[6-(trifluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]piperidin-3-yl]methanol has a molecular weight of 378.36 g/mol, XLogP of 2.41, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-[6-[6-(trifluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]piperidin-3-yl]methanol is sourced from PubChem (CID 139357953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).