[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-[(3R)-morpholin-3-yl]methanone

C30H33FN8O2 — CID 58335736

IUPAC[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-[(3R)-morpholin-3-yl]methanone
SMILESO=C([C@H]1COCCN1)N1CCN(c2cccc(-c3cnc4ccc(N5CCC[C@@H]5c5cccc(F)c5)nn34)n2)CC1
InChIInChI=1S/C30H33FN8O2/c31-22-5-1-4-21(18-22)25-7-3-12-38(25)29-10-9-27-33-19-26(39(27)35-29)23-6-2-8-28(34-23)36-13-15-37(16-14-36)30(40)24-20-41-17-11-32-24/h1-2,4-6,8-10,18-19,24-25,32H,3,7,11-17,20H2/t24-,25-/m1/s1
InChIKeyQJWCEJULOMQIME-JWQCQUIFSA-N
MW556.65 g/mol
LogP2.91
Rot. Bonds5

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

[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-[(3R)-morpholin-3-yl]methanone (PubChem CID 58335736) has the molecular formula C30H33FN8O2 and a molecular weight of 556.65 g/mol. Its IUPAC name is [4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-[(3R)-morpholin-3-yl]methanone.

Molecular Properties

Compound Name[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-[(3R)-morpholin-3-yl]methanone
PubChem CID58335736
Molecular FormulaC30H33FN8O2
Molecular Weight556.65 g/mol
Exact Mass556.27
IUPAC Name[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-[(3R)-morpholin-3-yl]methanone
SMILESO=C([C@H]1COCCN1)N1CCN(c2cccc(-c3cnc4ccc(N5CCC[C@@H]5c5cccc(F)c5)nn34)n2)CC1
InChIInChI=1S/C30H33FN8O2/c31-22-5-1-4-21(18-22)25-7-3-12-38(25)29-10-9-27-33-19-26(39(27)35-29)23-6-2-8-28(34-23)36-13-15-37(16-14-36)30(40)24-20-41-17-11-32-24/h1-2,4-6,8-10,18-19,24-25,32H,3,7,11-17,20H2/t24-,25-/m1/s1
InChIKeyQJWCEJULOMQIME-JWQCQUIFSA-N
XLogP2.91
TPSA91.13 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.65
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze [4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-[(3R)-morpholin-3-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-[(3R)-morpholin-3-yl]methanone?
The IUPAC name of [4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-[(3R)-morpholin-3-yl]methanone (CID 58335736) is [4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-[(3R)-morpholin-3-yl]methanone.
What is the SMILES notation for [4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-[(3R)-morpholin-3-yl]methanone?
The canonical SMILES for [4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-[(3R)-morpholin-3-yl]methanone is O=C([C@H]1COCCN1)N1CCN(c2cccc(-c3cnc4ccc(N5CCC[C@@H]5c5cccc(F)c5)nn34)n2)CC1.
What is the InChIKey of [4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-[(3R)-morpholin-3-yl]methanone?
The InChIKey is QJWCEJULOMQIME-JWQCQUIFSA-N. The full InChI is InChI=1S/C30H33FN8O2/c31-22-5-1-4-21(18-22)25-7-3-12-38(25)29-10-9-27-33-19-26(39(27)35-29)23-6-2-8-28(34-23)36-13-15-37(16-14-36)30(40)24-20-41-17-11-32-24/h1-2,4-6,8-10,18-19,24-25,32H,3,7,11-17,20H2/t24-,25-/m1/s1.
What are the key properties of [4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-[(3R)-morpholin-3-yl]methanone?
[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-[(3R)-morpholin-3-yl]methanone has a molecular weight of 556.65 g/mol, XLogP of 2.91, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-[(3R)-morpholin-3-yl]methanone is sourced from PubChem (CID 58335736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).