7-amino-1-[4-(2-fluorophenoxy)phenyl]-3-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]-5H-pyrrolo[2,3-d]pyridazin-4-one

C25H22FN5O3 — CID 138628826

IUPAC7-amino-1-[4-(2-fluorophenoxy)phenyl]-3-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]-5H-pyrrolo[2,3-d]pyridazin-4-one
SMILESC=CC(=O)N1CC[C@@H](c2cn(-c3ccc(Oc4ccccc4F)cc3)c3c(N)n[nH]c(=O)c23)C1
InChIInChI=1S/C25H22FN5O3/c1-2-21(32)30-12-11-15(13-30)18-14-31(23-22(18)25(33)29-28-24(23)27)16-7-9-17(10-8-16)34-20-6-4-3-5-19(20)26/h2-10,14-15H,1,11-13H2,(H2,27,28)(H,29,33)/t15-/m1/s1
InChIKeyZZALUOALNJTPAG-OAHLLOKOSA-N
MW459.48 g/mol
LogP3.73
Rot. Bonds5

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

7-amino-1-[4-(2-fluorophenoxy)phenyl]-3-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]-5H-pyrrolo[2,3-d]pyridazin-4-one (PubChem CID 138628826) has the molecular formula C25H22FN5O3 and a molecular weight of 459.48 g/mol. Its IUPAC name is 7-amino-1-[4-(2-fluorophenoxy)phenyl]-3-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]-5H-pyrrolo[2,3-d]pyridazin-4-one.

Molecular Properties

Compound Name7-amino-1-[4-(2-fluorophenoxy)phenyl]-3-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]-5H-pyrrolo[2,3-d]pyridazin-4-one
PubChem CID138628826
Molecular FormulaC25H22FN5O3
Molecular Weight459.48 g/mol
Exact Mass459.17
IUPAC Name7-amino-1-[4-(2-fluorophenoxy)phenyl]-3-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]-5H-pyrrolo[2,3-d]pyridazin-4-one
SMILESC=CC(=O)N1CC[C@@H](c2cn(-c3ccc(Oc4ccccc4F)cc3)c3c(N)n[nH]c(=O)c23)C1
InChIInChI=1S/C25H22FN5O3/c1-2-21(32)30-12-11-15(13-30)18-14-31(23-22(18)25(33)29-28-24(23)27)16-7-9-17(10-8-16)34-20-6-4-3-5-19(20)26/h2-10,14-15H,1,11-13H2,(H2,27,28)(H,29,33)/t15-/m1/s1
InChIKeyZZALUOALNJTPAG-OAHLLOKOSA-N
XLogP3.73
TPSA106.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.48
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-amino-1-[4-(2-fluorophenoxy)phenyl]-3-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]-5H-pyrrolo[2,3-d]pyridazin-4-one?
The IUPAC name of 7-amino-1-[4-(2-fluorophenoxy)phenyl]-3-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]-5H-pyrrolo[2,3-d]pyridazin-4-one (CID 138628826) is 7-amino-1-[4-(2-fluorophenoxy)phenyl]-3-[(3S)-1-prop-2-enoylpyrrolidin-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-prop-2-enoylpyrrolidin-3-yl]-5H-pyrrolo[2,3-d]pyridazin-4-one?
The canonical SMILES for 7-amino-1-[4-(2-fluorophenoxy)phenyl]-3-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]-5H-pyrrolo[2,3-d]pyridazin-4-one is C=CC(=O)N1CC[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-prop-2-enoylpyrrolidin-3-yl]-5H-pyrrolo[2,3-d]pyridazin-4-one?
The InChIKey is ZZALUOALNJTPAG-OAHLLOKOSA-N. The full InChI is InChI=1S/C25H22FN5O3/c1-2-21(32)30-12-11-15(13-30)18-14-31(23-22(18)25(33)29-28-24(23)27)16-7-9-17(10-8-16)34-20-6-4-3-5-19(20)26/h2-10,14-15H,1,11-13H2,(H2,27,28)(H,29,33)/t15-/m1/s1.
What are the key properties of 7-amino-1-[4-(2-fluorophenoxy)phenyl]-3-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]-5H-pyrrolo[2,3-d]pyridazin-4-one?
7-amino-1-[4-(2-fluorophenoxy)phenyl]-3-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]-5H-pyrrolo[2,3-d]pyridazin-4-one has a molecular weight of 459.48 g/mol, XLogP of 3.73, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-1-[4-(2-fluorophenoxy)phenyl]-3-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]-5H-pyrrolo[2,3-d]pyridazin-4-one is sourced from PubChem (CID 138628826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).