3-fluorobenzenethiol;6-(3-fluoropyrrolidin-1-yl)-N-[1-[(3-hydroxyphenyl)methyl]azetidin-3-yl]imidazo[1,2-b]pyridazine-3-carboxamide

C27H28F2N6O2S — CID 156808317

About 3-fluorobenzenethiol;6-(3-fluoropyrrolidin-1-yl)-N-[1-[(3-hydroxyphenyl)methyl]azetidin-3-yl]imidazo[1,2-b]pyridazine-3-carboxamide

3-fluorobenzenethiol;6-(3-fluoropyrrolidin-1-yl)-N-[1-[(3-hydroxyphenyl)methyl]azetidin-3-yl]imidazo[1,2-b]pyridazine-3-carboxamide (PubChem CID 156808317) has the molecular formula C27H28F2N6O2S and a molecular weight of 538.62 g/mol. Its IUPAC name is 3-fluorobenzenethiol;6-(3-fluoropyrrolidin-1-yl)-N-[1-[(3-hydroxyphenyl)methyl]azetidin-3-yl]imidazo[1,2-b]pyridazine-3-carboxamide.

Molecular Properties

• Compound Name: 3-fluorobenzenethiol;6-(3-fluoropyrrolidin-1-yl)-N-[1-[(3-hydroxyphenyl)methyl]azetidin-3-yl]imidazo[1,2-b]pyridazine-3-carboxamide
• PubChem CID: 156808317
• Molecular Formula: C27H28F2N6O2S
• Molecular Weight: 538.62 g/mol
• Exact Mass: 538.20
• IUPAC Name: 3-fluorobenzenethiol;6-(3-fluoropyrrolidin-1-yl)-N-[1-[(3-hydroxyphenyl)methyl]azetidin-3-yl]imidazo[1,2-b]pyridazine-3-carboxamide
• SMILES: Fc1cccc(S)c1.O=C(NC1CN(Cc2cccc(O)c2)C1)c1cnc2ccc(N3CCC(F)C3)nn12
• InChI: InChI=1S/C21H23FN6O2.C6H5FS/c22-15-6-7-27(11-15)20-5-4-19-23-9-18(28(19)25-20)21(30)24-16-12-26(13-16)10-14-2-1-3-17(29)8-14;7-5-2-1-3-6(8)4-5/h1-5,8-9,15-16,29H,6-7,10-13H2,(H,24,30);1-4,8H
• InChIKey: OSKIEYLPRHICNK-UHFFFAOYSA-N
• XLogP: 3.71
• TPSA: 86.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.62
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-fluorobenzenethiol;6-(3-fluoropyrrolidin-1-yl)-N-[1-[(3-hydroxyphenyl)methyl]azetidin-3-yl]imidazo[1,2-b]pyridazine-3-carboxamide?

The IUPAC name of 3-fluorobenzenethiol;6-(3-fluoropyrrolidin-1-yl)-N-[1-[(3-hydroxyphenyl)methyl]azetidin-3-yl]imidazo[1,2-b]pyridazine-3-carboxamide (CID 156808317) is 3-fluorobenzenethiol;6-(3-fluoropyrrolidin-1-yl)-N-[1-[(3-hydroxyphenyl)methyl]azetidin-3-yl]imidazo[1,2-b]pyridazine-3-carboxamide.

What is the SMILES notation for 3-fluorobenzenethiol;6-(3-fluoropyrrolidin-1-yl)-N-[1-[(3-hydroxyphenyl)methyl]azetidin-3-yl]imidazo[1,2-b]pyridazine-3-carboxamide?

The canonical SMILES for 3-fluorobenzenethiol;6-(3-fluoropyrrolidin-1-yl)-N-[1-[(3-hydroxyphenyl)methyl]azetidin-3-yl]imidazo[1,2-b]pyridazine-3-carboxamide is Fc1cccc(S)c1.O=C(NC1CN(Cc2cccc(O)c2)C1)c1cnc2ccc(N3CCC(F)C3)nn12.

What is the InChIKey of 3-fluorobenzenethiol;6-(3-fluoropyrrolidin-1-yl)-N-[1-[(3-hydroxyphenyl)methyl]azetidin-3-yl]imidazo[1,2-b]pyridazine-3-carboxamide?

The InChIKey is OSKIEYLPRHICNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN6O2.C6H5FS/c22-15-6-7-27(11-15)20-5-4-19-23-9-18(28(19)25-20)21(30)24-16-12-26(13-16)10-14-2-1-3-17(29)8-14;7-5-2-1-3-6(8)4-5/h1-5,8-9,15-16,29H,6-7,10-13H2,(H,24,30);1-4,8H.

What are the key properties of 3-fluorobenzenethiol;6-(3-fluoropyrrolidin-1-yl)-N-[1-[(3-hydroxyphenyl)methyl]azetidin-3-yl]imidazo[1,2-b]pyridazine-3-carboxamide?

3-fluorobenzenethiol;6-(3-fluoropyrrolidin-1-yl)-N-[1-[(3-hydroxyphenyl)methyl]azetidin-3-yl]imidazo[1,2-b]pyridazine-3-carboxamide has a molecular weight of 538.62 g/mol, XLogP of 3.71, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-fluorobenzenethiol;6-(3-fluoropyrrolidin-1-yl)-N-[1-[(3-hydroxyphenyl)methyl]azetidin-3-yl]imidazo[1,2-b]pyridazine-3-carboxamide is sourced from PubChem (CID 156808317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).