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

C33H35N9O — CID 90246104

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

N-[6-[3-[1-(2-cyanoethyl)piperidin-4-yl]-5-(4-ethylphenyl)imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-ethylpyridine-4-carboxamide (PubChem CID 90246104) has the molecular formula C33H35N9O and a molecular weight of 573.71 g/mol. Its IUPAC name is N-[6-[3-[1-(2-cyanoethyl)piperidin-4-yl]-5-(4-ethylphenyl)imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-ethylpyridine-4-carboxamide.

Molecular Properties

• Compound Name: N-[6-[3-[1-(2-cyanoethyl)piperidin-4-yl]-5-(4-ethylphenyl)imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-ethylpyridine-4-carboxamide
• PubChem CID: 90246104
• Molecular Formula: C33H35N9O
• Molecular Weight: 573.71 g/mol
• Exact Mass: 573.30
• IUPAC Name: N-[6-[3-[1-(2-cyanoethyl)piperidin-4-yl]-5-(4-ethylphenyl)imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-ethylpyridine-4-carboxamide
• SMILES: CCc1ccc(-c2ncn(C3CCN(CCC#N)CC3)c2-c2ccc3nc(NC(=O)c4ccnc(CC)c4)cn3n2)cc1
• InChI: InChI=1S/C33H35N9O/c1-3-23-6-8-24(9-7-23)31-32(41(22-36-31)27-13-18-40(19-14-27)17-5-15-34)28-10-11-30-37-29(21-42(30)39-28)38-33(43)25-12-16-35-26(4-2)20-25/h6-12,16,20-22,27H,3-5,13-14,17-19H2,1-2H3,(H,38,43)
• InChIKey: LSCTYQIYJLKGCR-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 117.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.71
LogP ≤ 5	5.58
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-ethylphenyl)imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-ethylpyridine-4-carboxamide?

The IUPAC name of N-[6-[3-[1-(2-cyanoethyl)piperidin-4-yl]-5-(4-ethylphenyl)imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-ethylpyridine-4-carboxamide (CID 90246104) is N-[6-[3-[1-(2-cyanoethyl)piperidin-4-yl]-5-(4-ethylphenyl)imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-ethylpyridine-4-carboxamide.

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

The canonical SMILES for N-[6-[3-[1-(2-cyanoethyl)piperidin-4-yl]-5-(4-ethylphenyl)imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-ethylpyridine-4-carboxamide is CCc1ccc(-c2ncn(C3CCN(CCC#N)CC3)c2-c2ccc3nc(NC(=O)c4ccnc(CC)c4)cn3n2)cc1.

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

The InChIKey is LSCTYQIYJLKGCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35N9O/c1-3-23-6-8-24(9-7-23)31-32(41(22-36-31)27-13-18-40(19-14-27)17-5-15-34)28-10-11-30-37-29(21-42(30)39-28)38-33(43)25-12-16-35-26(4-2)20-25/h6-12,16,20-22,27H,3-5,13-14,17-19H2,1-2H3,(H,38,43).

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

N-[6-[3-[1-(2-cyanoethyl)piperidin-4-yl]-5-(4-ethylphenyl)imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-ethylpyridine-4-carboxamide has a molecular weight of 573.71 g/mol, XLogP of 5.58, 9 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-ethylphenyl)imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-ethylpyridine-4-carboxamide is sourced from PubChem (CID 90246104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).