4-amino-3-[2-(2-cyclopropyl-6,8-difluoroimidazo[1,2-a]pyridin-7-yl)ethynyl]-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]-6H-pyrrolo[2,3-d]pyridazin-7-one

C25H21F2N7O2 — CID 162738734

About 4-amino-3-[2-(2-cyclopropyl-6,8-difluoroimidazo[1,2-a]pyridin-7-yl)ethynyl]-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]-6H-pyrrolo[2,3-d]pyridazin-7-one

4-amino-3-[2-(2-cyclopropyl-6,8-difluoroimidazo[1,2-a]pyridin-7-yl)ethynyl]-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]-6H-pyrrolo[2,3-d]pyridazin-7-one (PubChem CID 162738734) has the molecular formula C25H21F2N7O2 and a molecular weight of 489.49 g/mol. Its IUPAC name is 4-amino-3-[2-(2-cyclopropyl-6,8-difluoroimidazo[1,2-a]pyridin-7-yl)ethynyl]-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]-6H-pyrrolo[2,3-d]pyridazin-7-one.

Molecular Properties

• Compound Name: 4-amino-3-[2-(2-cyclopropyl-6,8-difluoroimidazo[1,2-a]pyridin-7-yl)ethynyl]-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]-6H-pyrrolo[2,3-d]pyridazin-7-one
• PubChem CID: 162738734
• Molecular Formula: C25H21F2N7O2
• Molecular Weight: 489.49 g/mol
• Exact Mass: 489.17
• IUPAC Name: 4-amino-3-[2-(2-cyclopropyl-6,8-difluoroimidazo[1,2-a]pyridin-7-yl)ethynyl]-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]-6H-pyrrolo[2,3-d]pyridazin-7-one
• SMILES: C=CC(=O)N1CC[C@H](n2cc(C#Cc3c(F)cn4cc(C5CC5)nc4c3F)c3c(N)n[nH]c(=O)c32)C1
• InChI: InChI=1S/C25H21F2N7O2/c1-2-19(35)32-8-7-15(10-32)34-9-14(20-22(34)25(36)31-30-23(20)28)5-6-16-17(26)11-33-12-18(13-3-4-13)29-24(33)21(16)27/h2,9,11-13,15H,1,3-4,7-8,10H2,(H2,28,30)(H,31,36)/t15-/m0/s1
• InChIKey: YHFGXEPPPAMUPG-HNNXBMFYSA-N
• XLogP: 2.47
• TPSA: 114.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.49
LogP ≤ 5	2.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-[2-(2-cyclopropyl-6,8-difluoroimidazo[1,2-a]pyridin-7-yl)ethynyl]-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]-6H-pyrrolo[2,3-d]pyridazin-7-one?

The IUPAC name of 4-amino-3-[2-(2-cyclopropyl-6,8-difluoroimidazo[1,2-a]pyridin-7-yl)ethynyl]-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]-6H-pyrrolo[2,3-d]pyridazin-7-one (CID 162738734) is 4-amino-3-[2-(2-cyclopropyl-6,8-difluoroimidazo[1,2-a]pyridin-7-yl)ethynyl]-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]-6H-pyrrolo[2,3-d]pyridazin-7-one.

What is the SMILES notation for 4-amino-3-[2-(2-cyclopropyl-6,8-difluoroimidazo[1,2-a]pyridin-7-yl)ethynyl]-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]-6H-pyrrolo[2,3-d]pyridazin-7-one?

The canonical SMILES for 4-amino-3-[2-(2-cyclopropyl-6,8-difluoroimidazo[1,2-a]pyridin-7-yl)ethynyl]-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]-6H-pyrrolo[2,3-d]pyridazin-7-one is C=CC(=O)N1CC[C@H](n2cc(C#Cc3c(F)cn4cc(C5CC5)nc4c3F)c3c(N)n[nH]c(=O)c32)C1.

What is the InChIKey of 4-amino-3-[2-(2-cyclopropyl-6,8-difluoroimidazo[1,2-a]pyridin-7-yl)ethynyl]-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]-6H-pyrrolo[2,3-d]pyridazin-7-one?

The InChIKey is YHFGXEPPPAMUPG-HNNXBMFYSA-N. The full InChI is InChI=1S/C25H21F2N7O2/c1-2-19(35)32-8-7-15(10-32)34-9-14(20-22(34)25(36)31-30-23(20)28)5-6-16-17(26)11-33-12-18(13-3-4-13)29-24(33)21(16)27/h2,9,11-13,15H,1,3-4,7-8,10H2,(H2,28,30)(H,31,36)/t15-/m0/s1.

What are the key properties of 4-amino-3-[2-(2-cyclopropyl-6,8-difluoroimidazo[1,2-a]pyridin-7-yl)ethynyl]-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]-6H-pyrrolo[2,3-d]pyridazin-7-one?

4-amino-3-[2-(2-cyclopropyl-6,8-difluoroimidazo[1,2-a]pyridin-7-yl)ethynyl]-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]-6H-pyrrolo[2,3-d]pyridazin-7-one has a molecular weight of 489.49 g/mol, XLogP of 2.47, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-3-[2-(2-cyclopropyl-6,8-difluoroimidazo[1,2-a]pyridin-7-yl)ethynyl]-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]-6H-pyrrolo[2,3-d]pyridazin-7-one is sourced from PubChem (CID 162738734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).