1-[4-[6-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-2-pyridinyl]piperidin-4-one

C31H28FN7O — CID 58335491

IUPAC1-[4-[6-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-2-pyridinyl]piperidin-4-one
SMILESO=C1CCN(c2cc(-c3cccc(-c4cnc5ccc(N6CCCC6c6cccc(F)c6)nn45)n3)ccn2)CC1
InChIInChI=1S/C31H28FN7O/c32-23-5-1-4-22(18-23)27-8-3-15-38(27)30-10-9-29-34-20-28(39(29)36-30)26-7-2-6-25(35-26)21-11-14-33-31(19-21)37-16-12-24(40)13-17-37/h1-2,4-7,9-11,14,18-20,27H,3,8,12-13,15-17H2
InChIKeyYZLFPHLAWQTZHZ-UHFFFAOYSA-N
MW533.61 g/mol
LogP5.50
Rot. Bonds5

About 1-[4-[6-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-2-pyridinyl]piperidin-4-one

1-[4-[6-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-2-pyridinyl]piperidin-4-one (PubChem CID 58335491) has the molecular formula C31H28FN7O and a molecular weight of 533.61 g/mol. Its IUPAC name is 1-[4-[6-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-2-pyridinyl]piperidin-4-one.

Molecular Properties

Compound Name1-[4-[6-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-2-pyridinyl]piperidin-4-one
PubChem CID58335491
Molecular FormulaC31H28FN7O
Molecular Weight533.61 g/mol
Exact Mass533.23
IUPAC Name1-[4-[6-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-2-pyridinyl]piperidin-4-one
SMILESO=C1CCN(c2cc(-c3cccc(-c4cnc5ccc(N6CCCC6c6cccc(F)c6)nn45)n3)ccn2)CC1
InChIInChI=1S/C31H28FN7O/c32-23-5-1-4-22(18-23)27-8-3-15-38(27)30-10-9-29-34-20-28(39(29)36-30)26-7-2-6-25(35-26)21-11-14-33-31(19-21)37-16-12-24(40)13-17-37/h1-2,4-7,9-11,14,18-20,27H,3,8,12-13,15-17H2
InChIKeyYZLFPHLAWQTZHZ-UHFFFAOYSA-N
XLogP5.50
TPSA79.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.61
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 1-[4-[6-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-2-pyridinyl]piperidin-4-one with MolForge

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US10399985, Example 30
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US10399985, Example 20
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US10399985, Example 19
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US10399985, Example 17
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1-[(3R)-3-[4-amino-3-[1-(2,2-difluoro-2-phenylethyl)triazol-4-yl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
CID 165368930

Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-2-pyridinyl]piperidin-4-one?
The IUPAC name of 1-[4-[6-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-2-pyridinyl]piperidin-4-one (CID 58335491) is 1-[4-[6-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-2-pyridinyl]piperidin-4-one.
What is the SMILES notation for 1-[4-[6-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-2-pyridinyl]piperidin-4-one?
The canonical SMILES for 1-[4-[6-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-2-pyridinyl]piperidin-4-one is O=C1CCN(c2cc(-c3cccc(-c4cnc5ccc(N6CCCC6c6cccc(F)c6)nn45)n3)ccn2)CC1.
What is the InChIKey of 1-[4-[6-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-2-pyridinyl]piperidin-4-one?
The InChIKey is YZLFPHLAWQTZHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28FN7O/c32-23-5-1-4-22(18-23)27-8-3-15-38(27)30-10-9-29-34-20-28(39(29)36-30)26-7-2-6-25(35-26)21-11-14-33-31(19-21)37-16-12-24(40)13-17-37/h1-2,4-7,9-11,14,18-20,27H,3,8,12-13,15-17H2.
What are the key properties of 1-[4-[6-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-2-pyridinyl]piperidin-4-one?
1-[4-[6-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-2-pyridinyl]piperidin-4-one has a molecular weight of 533.61 g/mol, XLogP of 5.50, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-2-pyridinyl]piperidin-4-one is sourced from PubChem (CID 58335491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).