(3R)-N-[2-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-pyridinyl]-3-phenyl-3,4-dihydropyrazole-2-carboxamide;2,2,2-trifluoroacetic acid

C25H18F3N7O3 — CID 158327474

About (3R)-N-[2-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-pyridinyl]-3-phenyl-3,4-dihydropyrazole-2-carboxamide;2,2,2-trifluoroacetic acid

(3R)-N-[2-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-pyridinyl]-3-phenyl-3,4-dihydropyrazole-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 158327474) has the molecular formula C25H18F3N7O3 and a molecular weight of 521.46 g/mol. Its IUPAC name is (3R)-N-[2-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-pyridinyl]-3-phenyl-3,4-dihydropyrazole-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: (3R)-N-[2-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-pyridinyl]-3-phenyl-3,4-dihydropyrazole-2-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 158327474
• Molecular Formula: C25H18F3N7O3
• Molecular Weight: 521.46 g/mol
• Exact Mass: 521.14
• IUPAC Name: (3R)-N-[2-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-pyridinyl]-3-phenyl-3,4-dihydropyrazole-2-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: O=C(Nc1ccnc(C#Cc2cnc3cccnn23)c1)N1N=CC[C@@H]1c1ccccc1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C23H17N7O.C2HF3O2/c31-23(30-21(11-14-27-30)17-5-2-1-3-6-17)28-19-10-13-24-18(15-19)8-9-20-16-25-22-7-4-12-26-29(20)22;3-2(4,5)1(6)7/h1-7,10,12-16,21H,11H2,(H,24,28,31);(H,6,7)/t21-;/m1./s1
• InChIKey: MQPDPOOPIGNFNX-ZMBIFBSDSA-N
• XLogP: 4.12
• TPSA: 125.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.46
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[2-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-pyridinyl]-3-phenyl-3,4-dihydropyrazole-2-carboxamide;2,2,2-trifluoroacetic acid?

The IUPAC name of (3R)-N-[2-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-pyridinyl]-3-phenyl-3,4-dihydropyrazole-2-carboxamide;2,2,2-trifluoroacetic acid (CID 158327474) is (3R)-N-[2-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-pyridinyl]-3-phenyl-3,4-dihydropyrazole-2-carboxamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for (3R)-N-[2-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-pyridinyl]-3-phenyl-3,4-dihydropyrazole-2-carboxamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for (3R)-N-[2-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-pyridinyl]-3-phenyl-3,4-dihydropyrazole-2-carboxamide;2,2,2-trifluoroacetic acid is O=C(Nc1ccnc(C#Cc2cnc3cccnn23)c1)N1N=CC[C@@H]1c1ccccc1.O=C(O)C(F)(F)F.

What is the InChIKey of (3R)-N-[2-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-pyridinyl]-3-phenyl-3,4-dihydropyrazole-2-carboxamide;2,2,2-trifluoroacetic acid?

The InChIKey is MQPDPOOPIGNFNX-ZMBIFBSDSA-N. The full InChI is InChI=1S/C23H17N7O.C2HF3O2/c31-23(30-21(11-14-27-30)17-5-2-1-3-6-17)28-19-10-13-24-18(15-19)8-9-20-16-25-22-7-4-12-26-29(20)22;3-2(4,5)1(6)7/h1-7,10,12-16,21H,11H2,(H,24,28,31);(H,6,7)/t21-;/m1./s1.

What are the key properties of (3R)-N-[2-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-pyridinyl]-3-phenyl-3,4-dihydropyrazole-2-carboxamide;2,2,2-trifluoroacetic acid?

(3R)-N-[2-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-pyridinyl]-3-phenyl-3,4-dihydropyrazole-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 521.46 g/mol, XLogP of 4.12, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-N-[2-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-pyridinyl]-3-phenyl-3,4-dihydropyrazole-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 158327474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).