7-amino-1-[4-(2-fluorophenoxy)phenyl]-3-[(3S)-1-[(E)-3-[(2R)-1-methylazetidin-2-yl]prop-2-enoyl]piperidin-3-yl]-5H-pyrrolo[2,3-d]pyridazin-4-one

C30H31FN6O3 — CID 138628702

About 7-amino-1-[4-(2-fluorophenoxy)phenyl]-3-[(3S)-1-[(E)-3-[(2R)-1-methylazetidin-2-yl]prop-2-enoyl]piperidin-3-yl]-5H-pyrrolo[2,3-d]pyridazin-4-one

7-amino-1-[4-(2-fluorophenoxy)phenyl]-3-[(3S)-1-[(E)-3-[(2R)-1-methylazetidin-2-yl]prop-2-enoyl]piperidin-3-yl]-5H-pyrrolo[2,3-d]pyridazin-4-one (PubChem CID 138628702) has the molecular formula C30H31FN6O3 and a molecular weight of 542.62 g/mol. Its IUPAC name is 7-amino-1-[4-(2-fluorophenoxy)phenyl]-3-[(3S)-1-[(E)-3-[(2R)-1-methylazetidin-2-yl]prop-2-enoyl]piperidin-3-yl]-5H-pyrrolo[2,3-d]pyridazin-4-one.

Molecular Properties

• Compound Name: 7-amino-1-[4-(2-fluorophenoxy)phenyl]-3-[(3S)-1-[(E)-3-[(2R)-1-methylazetidin-2-yl]prop-2-enoyl]piperidin-3-yl]-5H-pyrrolo[2,3-d]pyridazin-4-one
• PubChem CID: 138628702
• Molecular Formula: C30H31FN6O3
• Molecular Weight: 542.62 g/mol
• Exact Mass: 542.24
• IUPAC Name: 7-amino-1-[4-(2-fluorophenoxy)phenyl]-3-[(3S)-1-[(E)-3-[(2R)-1-methylazetidin-2-yl]prop-2-enoyl]piperidin-3-yl]-5H-pyrrolo[2,3-d]pyridazin-4-one
• SMILES: CN1CC[C@@H]1/C=C/C(=O)N1CCC[C@@H](c2cn(-c3ccc(Oc4ccccc4F)cc3)c3c(N)n[nH]c(=O)c23)C1
• InChI: InChI=1S/C30H31FN6O3/c1-35-16-14-20(35)10-13-26(38)36-15-4-5-19(17-36)23-18-37(28-27(23)30(39)34-33-29(28)32)21-8-11-22(12-9-21)40-25-7-3-2-6-24(25)31/h2-3,6-13,18-20H,4-5,14-17H2,1H3,(H2,32,33)(H,34,39)/b13-10+/t19-,20+/m1/s1
• InChIKey: BZEACSGTNALULH-UXCKKACVSA-N
• XLogP: 4.19
• TPSA: 109.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.62
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-amino-1-[4-(2-fluorophenoxy)phenyl]-3-[(3S)-1-[(E)-3-[(2R)-1-methylazetidin-2-yl]prop-2-enoyl]piperidin-3-yl]-5H-pyrrolo[2,3-d]pyridazin-4-one?

The IUPAC name of 7-amino-1-[4-(2-fluorophenoxy)phenyl]-3-[(3S)-1-[(E)-3-[(2R)-1-methylazetidin-2-yl]prop-2-enoyl]piperidin-3-yl]-5H-pyrrolo[2,3-d]pyridazin-4-one (CID 138628702) is 7-amino-1-[4-(2-fluorophenoxy)phenyl]-3-[(3S)-1-[(E)-3-[(2R)-1-methylazetidin-2-yl]prop-2-enoyl]piperidin-3-yl]-5H-pyrrolo[2,3-d]pyridazin-4-one.

What is the SMILES notation for 7-amino-1-[4-(2-fluorophenoxy)phenyl]-3-[(3S)-1-[(E)-3-[(2R)-1-methylazetidin-2-yl]prop-2-enoyl]piperidin-3-yl]-5H-pyrrolo[2,3-d]pyridazin-4-one?

The canonical SMILES for 7-amino-1-[4-(2-fluorophenoxy)phenyl]-3-[(3S)-1-[(E)-3-[(2R)-1-methylazetidin-2-yl]prop-2-enoyl]piperidin-3-yl]-5H-pyrrolo[2,3-d]pyridazin-4-one is CN1CC[C@@H]1/C=C/C(=O)N1CCC[C@@H](c2cn(-c3ccc(Oc4ccccc4F)cc3)c3c(N)n[nH]c(=O)c23)C1.

What is the InChIKey of 7-amino-1-[4-(2-fluorophenoxy)phenyl]-3-[(3S)-1-[(E)-3-[(2R)-1-methylazetidin-2-yl]prop-2-enoyl]piperidin-3-yl]-5H-pyrrolo[2,3-d]pyridazin-4-one?

The InChIKey is BZEACSGTNALULH-UXCKKACVSA-N. The full InChI is InChI=1S/C30H31FN6O3/c1-35-16-14-20(35)10-13-26(38)36-15-4-5-19(17-36)23-18-37(28-27(23)30(39)34-33-29(28)32)21-8-11-22(12-9-21)40-25-7-3-2-6-24(25)31/h2-3,6-13,18-20H,4-5,14-17H2,1H3,(H2,32,33)(H,34,39)/b13-10+/t19-,20+/m1/s1.

What are the key properties of 7-amino-1-[4-(2-fluorophenoxy)phenyl]-3-[(3S)-1-[(E)-3-[(2R)-1-methylazetidin-2-yl]prop-2-enoyl]piperidin-3-yl]-5H-pyrrolo[2,3-d]pyridazin-4-one?

7-amino-1-[4-(2-fluorophenoxy)phenyl]-3-[(3S)-1-[(E)-3-[(2R)-1-methylazetidin-2-yl]prop-2-enoyl]piperidin-3-yl]-5H-pyrrolo[2,3-d]pyridazin-4-one has a molecular weight of 542.62 g/mol, XLogP of 4.19, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-amino-1-[4-(2-fluorophenoxy)phenyl]-3-[(3S)-1-[(E)-3-[(2R)-1-methylazetidin-2-yl]prop-2-enoyl]piperidin-3-yl]-5H-pyrrolo[2,3-d]pyridazin-4-one is sourced from PubChem (CID 138628702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).