[4-[[8-(cyclopropylamino)-3-[(3-fluoro-4-pyridinyl)carbamoyl]imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexyl]-(4-methoxyphenyl)carbamic acid

C29H31FN8O4 — CID 122658694

About [4-[[8-(cyclopropylamino)-3-[(3-fluoro-4-pyridinyl)carbamoyl]imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexyl]-(4-methoxyphenyl)carbamic acid

[4-[[8-(cyclopropylamino)-3-[(3-fluoro-4-pyridinyl)carbamoyl]imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexyl]-(4-methoxyphenyl)carbamic acid (PubChem CID 122658694) has the molecular formula C29H31FN8O4 and a molecular weight of 574.62 g/mol. Its IUPAC name is [4-[[8-(cyclopropylamino)-3-[(3-fluoro-4-pyridinyl)carbamoyl]imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexyl]-(4-methoxyphenyl)carbamic acid.

Molecular Properties

• Compound Name: [4-[[8-(cyclopropylamino)-3-[(3-fluoro-4-pyridinyl)carbamoyl]imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexyl]-(4-methoxyphenyl)carbamic acid
• PubChem CID: 122658694
• Molecular Formula: C29H31FN8O4
• Molecular Weight: 574.62 g/mol
• Exact Mass: 574.25
• IUPAC Name: [4-[[8-(cyclopropylamino)-3-[(3-fluoro-4-pyridinyl)carbamoyl]imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexyl]-(4-methoxyphenyl)carbamic acid
• SMILES: COc1ccc(N(C(=O)O)C2CCC(Nc3cc(NC4CC4)c4ncc(C(=O)Nc5ccncc5F)n4n3)CC2)cc1
• InChI: InChI=1S/C29H31FN8O4/c1-42-21-10-8-20(9-11-21)37(29(40)41)19-6-4-18(5-7-19)34-26-14-24(33-17-2-3-17)27-32-16-25(38(27)36-26)28(39)35-23-12-13-31-15-22(23)30/h8-19,33H,2-7H2,1H3,(H,34,36)(H,40,41)(H,31,35,39)
• InChIKey: QRKMPZDKCUTYMW-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 146.01 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.62
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [4-[[8-(cyclopropylamino)-3-[(3-fluoro-4-pyridinyl)carbamoyl]imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexyl]-(4-methoxyphenyl)carbamic acid (CID 122658694) is [4-[[8-(cyclopropylamino)-3-[(3-fluoro-4-pyridinyl)carbamoyl]imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexyl]-(4-methoxyphenyl)carbamic acid.

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

The canonical SMILES for [4-[[8-(cyclopropylamino)-3-[(3-fluoro-4-pyridinyl)carbamoyl]imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexyl]-(4-methoxyphenyl)carbamic acid is COc1ccc(N(C(=O)O)C2CCC(Nc3cc(NC4CC4)c4ncc(C(=O)Nc5ccncc5F)n4n3)CC2)cc1.

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

The InChIKey is QRKMPZDKCUTYMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31FN8O4/c1-42-21-10-8-20(9-11-21)37(29(40)41)19-6-4-18(5-7-19)34-26-14-24(33-17-2-3-17)27-32-16-25(38(27)36-26)28(39)35-23-12-13-31-15-22(23)30/h8-19,33H,2-7H2,1H3,(H,34,36)(H,40,41)(H,31,35,39).

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

[4-[[8-(cyclopropylamino)-3-[(3-fluoro-4-pyridinyl)carbamoyl]imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexyl]-(4-methoxyphenyl)carbamic acid has a molecular weight of 574.62 g/mol, XLogP of 5.01, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[8-(cyclopropylamino)-3-[(3-fluoro-4-pyridinyl)carbamoyl]imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexyl]-(4-methoxyphenyl)carbamic acid is sourced from PubChem (CID 122658694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).