N-[6-[3-[1-(2-cyanoethyl)piperidin-4-yl]-5-(4-fluorophenyl)imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]quinoline-4-carboxamide

C33H28FN9O — CID 118538754

About N-[6-[3-[1-(2-cyanoethyl)piperidin-4-yl]-5-(4-fluorophenyl)imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]quinoline-4-carboxamide

N-[6-[3-[1-(2-cyanoethyl)piperidin-4-yl]-5-(4-fluorophenyl)imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]quinoline-4-carboxamide (PubChem CID 118538754) has the molecular formula C33H28FN9O and a molecular weight of 585.65 g/mol. Its IUPAC name is N-[6-[3-[1-(2-cyanoethyl)piperidin-4-yl]-5-(4-fluorophenyl)imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]quinoline-4-carboxamide.

Molecular Properties

• Compound Name: N-[6-[3-[1-(2-cyanoethyl)piperidin-4-yl]-5-(4-fluorophenyl)imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]quinoline-4-carboxamide
• PubChem CID: 118538754
• Molecular Formula: C33H28FN9O
• Molecular Weight: 585.65 g/mol
• Exact Mass: 585.24
• IUPAC Name: N-[6-[3-[1-(2-cyanoethyl)piperidin-4-yl]-5-(4-fluorophenyl)imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]quinoline-4-carboxamide
• SMILES: N#CCCN1CCC(n2cnc(-c3ccc(F)cc3)c2-c2ccc3nc(NC(=O)c4ccnc5ccccc45)cn3n2)CC1
• InChI: InChI=1S/C33H28FN9O/c34-23-8-6-22(7-9-23)31-32(42(21-37-31)24-13-18-41(19-14-24)17-3-15-35)28-10-11-30-38-29(20-43(30)40-28)39-33(44)26-12-16-36-27-5-2-1-4-25(26)27/h1-2,4-12,16,20-21,24H,3,13-14,17-19H2,(H,39,44)
• InChIKey: YEHQTLUJFBGYPN-UHFFFAOYSA-N
• XLogP: 5.75
• TPSA: 117.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.65
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[6-[3-[1-(2-cyanoethyl)piperidin-4-yl]-5-(4-fluorophenyl)imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]quinoline-4-carboxamide?

The IUPAC name of N-[6-[3-[1-(2-cyanoethyl)piperidin-4-yl]-5-(4-fluorophenyl)imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]quinoline-4-carboxamide (CID 118538754) is N-[6-[3-[1-(2-cyanoethyl)piperidin-4-yl]-5-(4-fluorophenyl)imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]quinoline-4-carboxamide.

What is the SMILES notation for N-[6-[3-[1-(2-cyanoethyl)piperidin-4-yl]-5-(4-fluorophenyl)imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]quinoline-4-carboxamide?

The canonical SMILES for N-[6-[3-[1-(2-cyanoethyl)piperidin-4-yl]-5-(4-fluorophenyl)imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]quinoline-4-carboxamide is N#CCCN1CCC(n2cnc(-c3ccc(F)cc3)c2-c2ccc3nc(NC(=O)c4ccnc5ccccc45)cn3n2)CC1.

What is the InChIKey of N-[6-[3-[1-(2-cyanoethyl)piperidin-4-yl]-5-(4-fluorophenyl)imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]quinoline-4-carboxamide?

The InChIKey is YEHQTLUJFBGYPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28FN9O/c34-23-8-6-22(7-9-23)31-32(42(21-37-31)24-13-18-41(19-14-24)17-3-15-35)28-10-11-30-38-29(20-43(30)40-28)39-33(44)26-12-16-36-27-5-2-1-4-25(26)27/h1-2,4-12,16,20-21,24H,3,13-14,17-19H2,(H,39,44).

What are the key properties of N-[6-[3-[1-(2-cyanoethyl)piperidin-4-yl]-5-(4-fluorophenyl)imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]quinoline-4-carboxamide?

N-[6-[3-[1-(2-cyanoethyl)piperidin-4-yl]-5-(4-fluorophenyl)imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]quinoline-4-carboxamide has a molecular weight of 585.65 g/mol, XLogP of 5.75, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[3-[1-(2-cyanoethyl)piperidin-4-yl]-5-(4-fluorophenyl)imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]quinoline-4-carboxamide is sourced from PubChem (CID 118538754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).