[1-[6-[6-[3-(3-fluorophenyl)morpholin-4-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperidin-4-yl]-(3-hydroxypyrrolidin-1-yl)methanone

C31H34FN7O3 — CID 67029041

IUPAC[1-[6-[6-[3-(3-fluorophenyl)morpholin-4-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperidin-4-yl]-(3-hydroxypyrrolidin-1-yl)methanone
SMILESO=C(C1CCN(c2cccc(-c3cnc4ccc(N5CCOCC5c5cccc(F)c5)nn34)n2)CC1)N1CCC(O)C1
InChIInChI=1S/C31H34FN7O3/c32-23-4-1-3-22(17-23)27-20-42-16-15-38(27)30-8-7-28-33-18-26(39(28)35-30)25-5-2-6-29(34-25)36-12-9-21(10-13-36)31(41)37-14-11-24(40)19-37/h1-8,17-18,21,24,27,40H,9-16,19-20H2
InChIKeyMYGLZIQWSQFTNZ-UHFFFAOYSA-N
MW571.66 g/mol
LogP3.32
Rot. Bonds5

About [1-[6-[6-[3-(3-fluorophenyl)morpholin-4-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperidin-4-yl]-(3-hydroxypyrrolidin-1-yl)methanone

[1-[6-[6-[3-(3-fluorophenyl)morpholin-4-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperidin-4-yl]-(3-hydroxypyrrolidin-1-yl)methanone (PubChem CID 67029041) has the molecular formula C31H34FN7O3 and a molecular weight of 571.66 g/mol. Its IUPAC name is [1-[6-[6-[3-(3-fluorophenyl)morpholin-4-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperidin-4-yl]-(3-hydroxypyrrolidin-1-yl)methanone.

Molecular Properties

Compound Name[1-[6-[6-[3-(3-fluorophenyl)morpholin-4-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperidin-4-yl]-(3-hydroxypyrrolidin-1-yl)methanone
PubChem CID67029041
Molecular FormulaC31H34FN7O3
Molecular Weight571.66 g/mol
Exact Mass571.27
IUPAC Name[1-[6-[6-[3-(3-fluorophenyl)morpholin-4-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperidin-4-yl]-(3-hydroxypyrrolidin-1-yl)methanone
SMILESO=C(C1CCN(c2cccc(-c3cnc4ccc(N5CCOCC5c5cccc(F)c5)nn34)n2)CC1)N1CCC(O)C1
InChIInChI=1S/C31H34FN7O3/c32-23-4-1-3-22(17-23)27-20-42-16-15-38(27)30-8-7-28-33-18-26(39(28)35-30)25-5-2-6-29(34-25)36-12-9-21(10-13-36)31(41)37-14-11-24(40)19-37/h1-8,17-18,21,24,27,40H,9-16,19-20H2
InChIKeyMYGLZIQWSQFTNZ-UHFFFAOYSA-N
XLogP3.32
TPSA99.33 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.66
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [1-[6-[6-[3-(3-fluorophenyl)morpholin-4-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperidin-4-yl]-(3-hydroxypyrrolidin-1-yl)methanone?
The IUPAC name of [1-[6-[6-[3-(3-fluorophenyl)morpholin-4-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperidin-4-yl]-(3-hydroxypyrrolidin-1-yl)methanone (CID 67029041) is [1-[6-[6-[3-(3-fluorophenyl)morpholin-4-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperidin-4-yl]-(3-hydroxypyrrolidin-1-yl)methanone.
What is the SMILES notation for [1-[6-[6-[3-(3-fluorophenyl)morpholin-4-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperidin-4-yl]-(3-hydroxypyrrolidin-1-yl)methanone?
The canonical SMILES for [1-[6-[6-[3-(3-fluorophenyl)morpholin-4-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperidin-4-yl]-(3-hydroxypyrrolidin-1-yl)methanone is O=C(C1CCN(c2cccc(-c3cnc4ccc(N5CCOCC5c5cccc(F)c5)nn34)n2)CC1)N1CCC(O)C1.
What is the InChIKey of [1-[6-[6-[3-(3-fluorophenyl)morpholin-4-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperidin-4-yl]-(3-hydroxypyrrolidin-1-yl)methanone?
The InChIKey is MYGLZIQWSQFTNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34FN7O3/c32-23-4-1-3-22(17-23)27-20-42-16-15-38(27)30-8-7-28-33-18-26(39(28)35-30)25-5-2-6-29(34-25)36-12-9-21(10-13-36)31(41)37-14-11-24(40)19-37/h1-8,17-18,21,24,27,40H,9-16,19-20H2.
What are the key properties of [1-[6-[6-[3-(3-fluorophenyl)morpholin-4-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperidin-4-yl]-(3-hydroxypyrrolidin-1-yl)methanone?
[1-[6-[6-[3-(3-fluorophenyl)morpholin-4-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperidin-4-yl]-(3-hydroxypyrrolidin-1-yl)methanone has a molecular weight of 571.66 g/mol, XLogP of 3.32, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[6-[6-[3-(3-fluorophenyl)morpholin-4-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperidin-4-yl]-(3-hydroxypyrrolidin-1-yl)methanone is sourced from PubChem (CID 67029041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).