4-amino-1-[(3S,4S)-1-but-2-ynoyl-4-methoxypyrrolidin-3-yl]-3-[4-(2-fluorophenoxy)phenyl]-6H-pyrrolo[2,3-d]pyridazin-7-one

C27H24FN5O4 — CID 118649350

About 4-amino-1-[(3S,4S)-1-but-2-ynoyl-4-methoxypyrrolidin-3-yl]-3-[4-(2-fluorophenoxy)phenyl]-6H-pyrrolo[2,3-d]pyridazin-7-one

4-amino-1-[(3S,4S)-1-but-2-ynoyl-4-methoxypyrrolidin-3-yl]-3-[4-(2-fluorophenoxy)phenyl]-6H-pyrrolo[2,3-d]pyridazin-7-one (PubChem CID 118649350) has the molecular formula C27H24FN5O4 and a molecular weight of 501.52 g/mol. Its IUPAC name is 4-amino-1-[(3S,4S)-1-but-2-ynoyl-4-methoxypyrrolidin-3-yl]-3-[4-(2-fluorophenoxy)phenyl]-6H-pyrrolo[2,3-d]pyridazin-7-one.

Molecular Properties

• Compound Name: 4-amino-1-[(3S,4S)-1-but-2-ynoyl-4-methoxypyrrolidin-3-yl]-3-[4-(2-fluorophenoxy)phenyl]-6H-pyrrolo[2,3-d]pyridazin-7-one
• PubChem CID: 118649350
• Molecular Formula: C27H24FN5O4
• Molecular Weight: 501.52 g/mol
• Exact Mass: 501.18
• IUPAC Name: 4-amino-1-[(3S,4S)-1-but-2-ynoyl-4-methoxypyrrolidin-3-yl]-3-[4-(2-fluorophenoxy)phenyl]-6H-pyrrolo[2,3-d]pyridazin-7-one
• SMILES: CC#CC(=O)N1C[C@H](OC)[C@@H](n2cc(-c3ccc(Oc4ccccc4F)cc3)c3c(N)n[nH]c(=O)c32)C1
• InChI: InChI=1S/C27H24FN5O4/c1-3-6-23(34)32-14-20(22(15-32)36-2)33-13-18(24-25(33)27(35)31-30-26(24)29)16-9-11-17(12-10-16)37-21-8-5-4-7-19(21)28/h4-5,7-13,20,22H,14-15H2,1-2H3,(H2,29,30)(H,31,35)/t20-,22-/m0/s1
• InChIKey: UMTWCRXHTISWGV-UNMCSNQZSA-N
• XLogP: 3.33
• TPSA: 115.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.52
LogP ≤ 5	3.33
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 4-amino-1-[(3S,4S)-1-but-2-ynoyl-4-methoxypyrrolidin-3-yl]-3-[4-(2-fluorophenoxy)phenyl]-6H-pyrrolo[2,3-d]pyridazin-7-one?

The IUPAC name of 4-amino-1-[(3S,4S)-1-but-2-ynoyl-4-methoxypyrrolidin-3-yl]-3-[4-(2-fluorophenoxy)phenyl]-6H-pyrrolo[2,3-d]pyridazin-7-one (CID 118649350) is 4-amino-1-[(3S,4S)-1-but-2-ynoyl-4-methoxypyrrolidin-3-yl]-3-[4-(2-fluorophenoxy)phenyl]-6H-pyrrolo[2,3-d]pyridazin-7-one.

What is the SMILES notation for 4-amino-1-[(3S,4S)-1-but-2-ynoyl-4-methoxypyrrolidin-3-yl]-3-[4-(2-fluorophenoxy)phenyl]-6H-pyrrolo[2,3-d]pyridazin-7-one?

The canonical SMILES for 4-amino-1-[(3S,4S)-1-but-2-ynoyl-4-methoxypyrrolidin-3-yl]-3-[4-(2-fluorophenoxy)phenyl]-6H-pyrrolo[2,3-d]pyridazin-7-one is CC#CC(=O)N1C[C@H](OC)[C@@H](n2cc(-c3ccc(Oc4ccccc4F)cc3)c3c(N)n[nH]c(=O)c32)C1.

What is the InChIKey of 4-amino-1-[(3S,4S)-1-but-2-ynoyl-4-methoxypyrrolidin-3-yl]-3-[4-(2-fluorophenoxy)phenyl]-6H-pyrrolo[2,3-d]pyridazin-7-one?

The InChIKey is UMTWCRXHTISWGV-UNMCSNQZSA-N. The full InChI is InChI=1S/C27H24FN5O4/c1-3-6-23(34)32-14-20(22(15-32)36-2)33-13-18(24-25(33)27(35)31-30-26(24)29)16-9-11-17(12-10-16)37-21-8-5-4-7-19(21)28/h4-5,7-13,20,22H,14-15H2,1-2H3,(H2,29,30)(H,31,35)/t20-,22-/m0/s1.

What are the key properties of 4-amino-1-[(3S,4S)-1-but-2-ynoyl-4-methoxypyrrolidin-3-yl]-3-[4-(2-fluorophenoxy)phenyl]-6H-pyrrolo[2,3-d]pyridazin-7-one?

4-amino-1-[(3S,4S)-1-but-2-ynoyl-4-methoxypyrrolidin-3-yl]-3-[4-(2-fluorophenoxy)phenyl]-6H-pyrrolo[2,3-d]pyridazin-7-one has a molecular weight of 501.52 g/mol, XLogP of 3.33, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-1-[(3S,4S)-1-but-2-ynoyl-4-methoxypyrrolidin-3-yl]-3-[4-(2-fluorophenoxy)phenyl]-6H-pyrrolo[2,3-d]pyridazin-7-one is sourced from PubChem (CID 118649350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).