N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-[2-[6-[(3R)-oxolan-3-yl]oxyimidazo[1,2-b]pyridazin-3-yl]ethynyl]pyridine-3-carboxamide

C31H30F3N7O3 — CID 169237124

About N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-[2-[6-[(3R)-oxolan-3-yl]oxyimidazo[1,2-b]pyridazin-3-yl]ethynyl]pyridine-3-carboxamide

N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-[2-[6-[(3R)-oxolan-3-yl]oxyimidazo[1,2-b]pyridazin-3-yl]ethynyl]pyridine-3-carboxamide (PubChem CID 169237124) has the molecular formula C31H30F3N7O3 and a molecular weight of 605.62 g/mol. Its IUPAC name is N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-[2-[6-[(3R)-oxolan-3-yl]oxyimidazo[1,2-b]pyridazin-3-yl]ethynyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-[2-[6-[(3R)-oxolan-3-yl]oxyimidazo[1,2-b]pyridazin-3-yl]ethynyl]pyridine-3-carboxamide
• PubChem CID: 169237124
• Molecular Formula: C31H30F3N7O3
• Molecular Weight: 605.62 g/mol
• Exact Mass: 605.24
• IUPAC Name: N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-[2-[6-[(3R)-oxolan-3-yl]oxyimidazo[1,2-b]pyridazin-3-yl]ethynyl]pyridine-3-carboxamide
• SMILES: CN1CCN(Cc2ccc(NC(=O)c3cncc(C#Cc4cnc5ccc(O[C@@H]6CCOC6)nn45)c3)cc2C(F)(F)F)CC1
• InChI: InChI=1S/C31H30F3N7O3/c1-39-9-11-40(12-10-39)19-22-3-4-24(15-27(22)31(32,33)34)37-30(42)23-14-21(16-35-17-23)2-5-25-18-36-28-6-7-29(38-41(25)28)44-26-8-13-43-20-26/h3-4,6-7,14-18,26H,8-13,19-20H2,1H3,(H,37,42)/t26-/m1/s1
• InChIKey: ZNGBDNRVFSCZID-AREMUKBSSA-N
• XLogP: 3.71
• TPSA: 97.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	605.62
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-[2-[6-[(3R)-oxolan-3-yl]oxyimidazo[1,2-b]pyridazin-3-yl]ethynyl]pyridine-3-carboxamide?

The IUPAC name of N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-[2-[6-[(3R)-oxolan-3-yl]oxyimidazo[1,2-b]pyridazin-3-yl]ethynyl]pyridine-3-carboxamide (CID 169237124) is N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-[2-[6-[(3R)-oxolan-3-yl]oxyimidazo[1,2-b]pyridazin-3-yl]ethynyl]pyridine-3-carboxamide.

What is the SMILES notation for N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-[2-[6-[(3R)-oxolan-3-yl]oxyimidazo[1,2-b]pyridazin-3-yl]ethynyl]pyridine-3-carboxamide?

The canonical SMILES for N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-[2-[6-[(3R)-oxolan-3-yl]oxyimidazo[1,2-b]pyridazin-3-yl]ethynyl]pyridine-3-carboxamide is CN1CCN(Cc2ccc(NC(=O)c3cncc(C#Cc4cnc5ccc(O[C@@H]6CCOC6)nn45)c3)cc2C(F)(F)F)CC1.

What is the InChIKey of N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-[2-[6-[(3R)-oxolan-3-yl]oxyimidazo[1,2-b]pyridazin-3-yl]ethynyl]pyridine-3-carboxamide?

The InChIKey is ZNGBDNRVFSCZID-AREMUKBSSA-N. The full InChI is InChI=1S/C31H30F3N7O3/c1-39-9-11-40(12-10-39)19-22-3-4-24(15-27(22)31(32,33)34)37-30(42)23-14-21(16-35-17-23)2-5-25-18-36-28-6-7-29(38-41(25)28)44-26-8-13-43-20-26/h3-4,6-7,14-18,26H,8-13,19-20H2,1H3,(H,37,42)/t26-/m1/s1.

What are the key properties of N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-[2-[6-[(3R)-oxolan-3-yl]oxyimidazo[1,2-b]pyridazin-3-yl]ethynyl]pyridine-3-carboxamide?

N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-[2-[6-[(3R)-oxolan-3-yl]oxyimidazo[1,2-b]pyridazin-3-yl]ethynyl]pyridine-3-carboxamide has a molecular weight of 605.62 g/mol, XLogP of 3.71, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-[2-[6-[(3R)-oxolan-3-yl]oxyimidazo[1,2-b]pyridazin-3-yl]ethynyl]pyridine-3-carboxamide is sourced from PubChem (CID 169237124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).