1-[5-[(6-chloro-3-pyridinyl)methyl]pyrrolo[1,2-b]pyridazin-7-yl]-2-(oxan-4-yl)ethanone

C20H20ClN3O2 — CID 157453371

IUPAC1-[5-[(6-chloro-3-pyridinyl)methyl]pyrrolo[1,2-b]pyridazin-7-yl]-2-(oxan-4-yl)ethanone
SMILESO=C(CC1CCOCC1)c1cc(Cc2ccc(Cl)nc2)c2cccnn12
InChIInChI=1S/C20H20ClN3O2/c21-20-4-3-15(13-22-20)10-16-12-18(24-17(16)2-1-7-23-24)19(25)11-14-5-8-26-9-6-14/h1-4,7,12-14H,5-6,8-11H2
InChIKeyBTBDDHBXLUMILP-UHFFFAOYSA-N
MW369.85 g/mol
LogP3.97
Rot. Bonds5

About 1-[5-[(6-chloro-3-pyridinyl)methyl]pyrrolo[1,2-b]pyridazin-7-yl]-2-(oxan-4-yl)ethanone

1-[5-[(6-chloro-3-pyridinyl)methyl]pyrrolo[1,2-b]pyridazin-7-yl]-2-(oxan-4-yl)ethanone (PubChem CID 157453371) has the molecular formula C20H20ClN3O2 and a molecular weight of 369.85 g/mol. Its IUPAC name is 1-[5-[(6-chloro-3-pyridinyl)methyl]pyrrolo[1,2-b]pyridazin-7-yl]-2-(oxan-4-yl)ethanone.

Molecular Properties

Compound Name1-[5-[(6-chloro-3-pyridinyl)methyl]pyrrolo[1,2-b]pyridazin-7-yl]-2-(oxan-4-yl)ethanone
PubChem CID157453371
Molecular FormulaC20H20ClN3O2
Molecular Weight369.85 g/mol
Exact Mass369.12
IUPAC Name1-[5-[(6-chloro-3-pyridinyl)methyl]pyrrolo[1,2-b]pyridazin-7-yl]-2-(oxan-4-yl)ethanone
SMILESO=C(CC1CCOCC1)c1cc(Cc2ccc(Cl)nc2)c2cccnn12
InChIInChI=1S/C20H20ClN3O2/c21-20-4-3-15(13-22-20)10-16-12-18(24-17(16)2-1-7-23-24)19(25)11-14-5-8-26-9-6-14/h1-4,7,12-14H,5-6,8-11H2
InChIKeyBTBDDHBXLUMILP-UHFFFAOYSA-N
XLogP3.97
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.85
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[(6-chloro-3-pyridinyl)methyl]pyrrolo[1,2-b]pyridazin-7-yl]-2-(oxan-4-yl)ethanone?
The IUPAC name of 1-[5-[(6-chloro-3-pyridinyl)methyl]pyrrolo[1,2-b]pyridazin-7-yl]-2-(oxan-4-yl)ethanone (CID 157453371) is 1-[5-[(6-chloro-3-pyridinyl)methyl]pyrrolo[1,2-b]pyridazin-7-yl]-2-(oxan-4-yl)ethanone.
What is the SMILES notation for 1-[5-[(6-chloro-3-pyridinyl)methyl]pyrrolo[1,2-b]pyridazin-7-yl]-2-(oxan-4-yl)ethanone?
The canonical SMILES for 1-[5-[(6-chloro-3-pyridinyl)methyl]pyrrolo[1,2-b]pyridazin-7-yl]-2-(oxan-4-yl)ethanone is O=C(CC1CCOCC1)c1cc(Cc2ccc(Cl)nc2)c2cccnn12.
What is the InChIKey of 1-[5-[(6-chloro-3-pyridinyl)methyl]pyrrolo[1,2-b]pyridazin-7-yl]-2-(oxan-4-yl)ethanone?
The InChIKey is BTBDDHBXLUMILP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3O2/c21-20-4-3-15(13-22-20)10-16-12-18(24-17(16)2-1-7-23-24)19(25)11-14-5-8-26-9-6-14/h1-4,7,12-14H,5-6,8-11H2.
What are the key properties of 1-[5-[(6-chloro-3-pyridinyl)methyl]pyrrolo[1,2-b]pyridazin-7-yl]-2-(oxan-4-yl)ethanone?
1-[5-[(6-chloro-3-pyridinyl)methyl]pyrrolo[1,2-b]pyridazin-7-yl]-2-(oxan-4-yl)ethanone has a molecular weight of 369.85 g/mol, XLogP of 3.97, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(6-chloro-3-pyridinyl)methyl]pyrrolo[1,2-b]pyridazin-7-yl]-2-(oxan-4-yl)ethanone is sourced from PubChem (CID 157453371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).