1-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperidine-4-carbonyl chloride

C27H26ClFN6O — CID 146405439

IUPAC1-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperidine-4-carbonyl chloride
SMILESO=C(Cl)C1CCN(c2cccc(-c3cnc4ccc(N5CCC[C@@H]5c5cccc(F)c5)nn34)n2)CC1
InChIInChI=1S/C27H26ClFN6O/c28-27(36)18-11-14-33(15-12-18)25-8-2-6-21(31-25)23-17-30-24-9-10-26(32-35(23)24)34-13-3-7-22(34)19-4-1-5-20(29)16-19/h1-2,4-6,8-10,16-18,22H,3,7,11-15H2/t22-/m1/s1
InChIKeySFEYOLZZTXPIMK-JOCHJYFZSA-N
MW505.00 g/mol
LogP5.25
Rot. Bonds5

About 1-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperidine-4-carbonyl chloride

1-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperidine-4-carbonyl chloride (PubChem CID 146405439) has the molecular formula C27H26ClFN6O and a molecular weight of 505.00 g/mol. Its IUPAC name is 1-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperidine-4-carbonyl chloride.

Molecular Properties

Compound Name1-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperidine-4-carbonyl chloride
PubChem CID146405439
Molecular FormulaC27H26ClFN6O
Molecular Weight505.00 g/mol
Exact Mass504.18
IUPAC Name1-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperidine-4-carbonyl chloride
SMILESO=C(Cl)C1CCN(c2cccc(-c3cnc4ccc(N5CCC[C@@H]5c5cccc(F)c5)nn34)n2)CC1
InChIInChI=1S/C27H26ClFN6O/c28-27(36)18-11-14-33(15-12-18)25-8-2-6-21(31-25)23-17-30-24-9-10-26(32-35(23)24)34-13-3-7-22(34)19-4-1-5-20(29)16-19/h1-2,4-6,8-10,16-18,22H,3,7,11-15H2/t22-/m1/s1
InChIKeySFEYOLZZTXPIMK-JOCHJYFZSA-N
XLogP5.25
TPSA66.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.00
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperidine-4-carbonyl chloride?
The IUPAC name of 1-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperidine-4-carbonyl chloride (CID 146405439) is 1-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperidine-4-carbonyl chloride.
What is the SMILES notation for 1-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperidine-4-carbonyl chloride?
The canonical SMILES for 1-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperidine-4-carbonyl chloride is O=C(Cl)C1CCN(c2cccc(-c3cnc4ccc(N5CCC[C@@H]5c5cccc(F)c5)nn34)n2)CC1.
What is the InChIKey of 1-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperidine-4-carbonyl chloride?
The InChIKey is SFEYOLZZTXPIMK-JOCHJYFZSA-N. The full InChI is InChI=1S/C27H26ClFN6O/c28-27(36)18-11-14-33(15-12-18)25-8-2-6-21(31-25)23-17-30-24-9-10-26(32-35(23)24)34-13-3-7-22(34)19-4-1-5-20(29)16-19/h1-2,4-6,8-10,16-18,22H,3,7,11-15H2/t22-/m1/s1.
What are the key properties of 1-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperidine-4-carbonyl chloride?
1-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperidine-4-carbonyl chloride has a molecular weight of 505.00 g/mol, XLogP of 5.25, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperidine-4-carbonyl chloride is sourced from PubChem (CID 146405439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).