1-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-2-pyridinyl]-N-methylpiperidin-4-amine

C32H33FN8 — CID 67028387

IUPAC1-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-2-pyridinyl]-N-methylpiperidin-4-amine
SMILESCNC1CCN(c2cc(-c3cccc(-c4cnc5ccc(N6CCC[C@@H]6c6cccc(F)c6)nn45)n3)ccn2)CC1
InChIInChI=1S/C32H33FN8/c1-34-25-13-17-39(18-14-25)32-20-22(12-15-35-32)26-7-3-8-27(37-26)29-21-36-30-10-11-31(38-41(29)30)40-16-4-9-28(40)23-5-2-6-24(33)19-23/h2-3,5-8,10-12,15,19-21,25,28,34H,4,9,13-14,16-18H2,1H3/t28-/m1/s1
InChIKeyALLGJCVHAWIEHN-MUUNZHRXSA-N
MW548.67 g/mol
LogP5.52
Rot. Bonds6

About 1-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-2-pyridinyl]-N-methylpiperidin-4-amine

1-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-2-pyridinyl]-N-methylpiperidin-4-amine (PubChem CID 67028387) has the molecular formula C32H33FN8 and a molecular weight of 548.67 g/mol. Its IUPAC name is 1-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-2-pyridinyl]-N-methylpiperidin-4-amine.

Molecular Properties

Compound Name1-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-2-pyridinyl]-N-methylpiperidin-4-amine
PubChem CID67028387
Molecular FormulaC32H33FN8
Molecular Weight548.67 g/mol
Exact Mass548.28
IUPAC Name1-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-2-pyridinyl]-N-methylpiperidin-4-amine
SMILESCNC1CCN(c2cc(-c3cccc(-c4cnc5ccc(N6CCC[C@@H]6c6cccc(F)c6)nn45)n3)ccn2)CC1
InChIInChI=1S/C32H33FN8/c1-34-25-13-17-39(18-14-25)32-20-22(12-15-35-32)26-7-3-8-27(37-26)29-21-36-30-10-11-31(38-41(29)30)40-16-4-9-28(40)23-5-2-6-24(33)19-23/h2-3,5-8,10-12,15,19-21,25,28,34H,4,9,13-14,16-18H2,1H3/t28-/m1/s1
InChIKeyALLGJCVHAWIEHN-MUUNZHRXSA-N
XLogP5.52
TPSA74.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.67
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-2-pyridinyl]-N-methylpiperidin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-2-pyridinyl]-N-methylpiperidin-4-amine?
The IUPAC name of 1-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-2-pyridinyl]-N-methylpiperidin-4-amine (CID 67028387) is 1-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-2-pyridinyl]-N-methylpiperidin-4-amine.
What is the SMILES notation for 1-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-2-pyridinyl]-N-methylpiperidin-4-amine?
The canonical SMILES for 1-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-2-pyridinyl]-N-methylpiperidin-4-amine is CNC1CCN(c2cc(-c3cccc(-c4cnc5ccc(N6CCC[C@@H]6c6cccc(F)c6)nn45)n3)ccn2)CC1.
What is the InChIKey of 1-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-2-pyridinyl]-N-methylpiperidin-4-amine?
The InChIKey is ALLGJCVHAWIEHN-MUUNZHRXSA-N. The full InChI is InChI=1S/C32H33FN8/c1-34-25-13-17-39(18-14-25)32-20-22(12-15-35-32)26-7-3-8-27(37-26)29-21-36-30-10-11-31(38-41(29)30)40-16-4-9-28(40)23-5-2-6-24(33)19-23/h2-3,5-8,10-12,15,19-21,25,28,34H,4,9,13-14,16-18H2,1H3/t28-/m1/s1.
What are the key properties of 1-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-2-pyridinyl]-N-methylpiperidin-4-amine?
1-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-2-pyridinyl]-N-methylpiperidin-4-amine has a molecular weight of 548.67 g/mol, XLogP of 5.52, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-2-pyridinyl]-N-methylpiperidin-4-amine is sourced from PubChem (CID 67028387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).