2-[[4-[[3-[(3-fluoro-4-pyridinyl)carbamoyl]-8-(pyridin-2-ylamino)imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexyl]amino]acetic acid

C25H26FN9O3 — CID 122658676

About 2-[[4-[[3-[(3-fluoro-4-pyridinyl)carbamoyl]-8-(pyridin-2-ylamino)imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexyl]amino]acetic acid

2-[[4-[[3-[(3-fluoro-4-pyridinyl)carbamoyl]-8-(pyridin-2-ylamino)imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexyl]amino]acetic acid (PubChem CID 122658676) has the molecular formula C25H26FN9O3 and a molecular weight of 519.54 g/mol. Its IUPAC name is 2-[[4-[[3-[(3-fluoro-4-pyridinyl)carbamoyl]-8-(pyridin-2-ylamino)imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[4-[[3-[(3-fluoro-4-pyridinyl)carbamoyl]-8-(pyridin-2-ylamino)imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexyl]amino]acetic acid
• PubChem CID: 122658676
• Molecular Formula: C25H26FN9O3
• Molecular Weight: 519.54 g/mol
• Exact Mass: 519.21
• IUPAC Name: 2-[[4-[[3-[(3-fluoro-4-pyridinyl)carbamoyl]-8-(pyridin-2-ylamino)imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexyl]amino]acetic acid
• SMILES: O=C(O)CNC1CCC(Nc2cc(Nc3ccccn3)c3ncc(C(=O)Nc4ccncc4F)n3n2)CC1
• InChI: InChI=1S/C25H26FN9O3/c26-17-12-27-10-8-18(17)33-25(38)20-13-30-24-19(32-21-3-1-2-9-28-21)11-22(34-35(20)24)31-16-6-4-15(5-7-16)29-14-23(36)37/h1-3,8-13,15-16,29H,4-7,14H2,(H,28,32)(H,31,34)(H,36,37)(H,27,33,38)
• InChIKey: QQQOPMBWQGNXRI-UHFFFAOYSA-N
• XLogP: 3.05
• TPSA: 158.46 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.54
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het_6_tetrazine(18)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[3-[(3-fluoro-4-pyridinyl)carbamoyl]-8-(pyridin-2-ylamino)imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexyl]amino]acetic acid?

The IUPAC name of 2-[[4-[[3-[(3-fluoro-4-pyridinyl)carbamoyl]-8-(pyridin-2-ylamino)imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexyl]amino]acetic acid (CID 122658676) is 2-[[4-[[3-[(3-fluoro-4-pyridinyl)carbamoyl]-8-(pyridin-2-ylamino)imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexyl]amino]acetic acid.

What is the SMILES notation for 2-[[4-[[3-[(3-fluoro-4-pyridinyl)carbamoyl]-8-(pyridin-2-ylamino)imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexyl]amino]acetic acid?

The canonical SMILES for 2-[[4-[[3-[(3-fluoro-4-pyridinyl)carbamoyl]-8-(pyridin-2-ylamino)imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexyl]amino]acetic acid is O=C(O)CNC1CCC(Nc2cc(Nc3ccccn3)c3ncc(C(=O)Nc4ccncc4F)n3n2)CC1.

What is the InChIKey of 2-[[4-[[3-[(3-fluoro-4-pyridinyl)carbamoyl]-8-(pyridin-2-ylamino)imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexyl]amino]acetic acid?

The InChIKey is QQQOPMBWQGNXRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN9O3/c26-17-12-27-10-8-18(17)33-25(38)20-13-30-24-19(32-21-3-1-2-9-28-21)11-22(34-35(20)24)31-16-6-4-15(5-7-16)29-14-23(36)37/h1-3,8-13,15-16,29H,4-7,14H2,(H,28,32)(H,31,34)(H,36,37)(H,27,33,38).

What are the key properties of 2-[[4-[[3-[(3-fluoro-4-pyridinyl)carbamoyl]-8-(pyridin-2-ylamino)imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexyl]amino]acetic acid?

2-[[4-[[3-[(3-fluoro-4-pyridinyl)carbamoyl]-8-(pyridin-2-ylamino)imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexyl]amino]acetic acid has a molecular weight of 519.54 g/mol, XLogP of 3.05, 9 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[[3-[(3-fluoro-4-pyridinyl)carbamoyl]-8-(pyridin-2-ylamino)imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexyl]amino]acetic acid is sourced from PubChem (CID 122658676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).