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

C25H22FN5O3 — CID 138628697

IUPAC7-amino-1-[4-(3-fluorophenoxy)phenyl]-3-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]-5H-pyrrolo[2,3-d]pyridazin-4-one
SMILESC=CC(=O)N1CC[C@H](c2cn(-c3ccc(Oc4cccc(F)c4)cc3)c3c(N)n[nH]c(=O)c23)C1
InChIInChI=1S/C25H22FN5O3/c1-2-21(32)30-11-10-15(13-30)20-14-31(23-22(20)25(33)29-28-24(23)27)17-6-8-18(9-7-17)34-19-5-3-4-16(26)12-19/h2-9,12,14-15H,1,10-11,13H2,(H2,27,28)(H,29,33)/t15-/m0/s1
InChIKeySQVZBUYVCBIUGM-HNNXBMFYSA-N
MW459.48 g/mol
LogP3.73
Rot. Bonds5

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

7-amino-1-[4-(3-fluorophenoxy)phenyl]-3-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]-5H-pyrrolo[2,3-d]pyridazin-4-one (PubChem CID 138628697) has the molecular formula C25H22FN5O3 and a molecular weight of 459.48 g/mol. Its IUPAC name is 7-amino-1-[4-(3-fluorophenoxy)phenyl]-3-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]-5H-pyrrolo[2,3-d]pyridazin-4-one.

Molecular Properties

Compound Name7-amino-1-[4-(3-fluorophenoxy)phenyl]-3-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]-5H-pyrrolo[2,3-d]pyridazin-4-one
PubChem CID138628697
Molecular FormulaC25H22FN5O3
Molecular Weight459.48 g/mol
Exact Mass459.17
IUPAC Name7-amino-1-[4-(3-fluorophenoxy)phenyl]-3-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]-5H-pyrrolo[2,3-d]pyridazin-4-one
SMILESC=CC(=O)N1CC[C@H](c2cn(-c3ccc(Oc4cccc(F)c4)cc3)c3c(N)n[nH]c(=O)c23)C1
InChIInChI=1S/C25H22FN5O3/c1-2-21(32)30-11-10-15(13-30)20-14-31(23-22(20)25(33)29-28-24(23)27)17-6-8-18(9-7-17)34-19-5-3-4-16(26)12-19/h2-9,12,14-15H,1,10-11,13H2,(H2,27,28)(H,29,33)/t15-/m0/s1
InChIKeySQVZBUYVCBIUGM-HNNXBMFYSA-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-(3-fluorophenoxy)phenyl]-3-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]-5H-pyrrolo[2,3-d]pyridazin-4-one?
The IUPAC name of 7-amino-1-[4-(3-fluorophenoxy)phenyl]-3-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]-5H-pyrrolo[2,3-d]pyridazin-4-one (CID 138628697) is 7-amino-1-[4-(3-fluorophenoxy)phenyl]-3-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]-5H-pyrrolo[2,3-d]pyridazin-4-one.
What is the SMILES notation for 7-amino-1-[4-(3-fluorophenoxy)phenyl]-3-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]-5H-pyrrolo[2,3-d]pyridazin-4-one?
The canonical SMILES for 7-amino-1-[4-(3-fluorophenoxy)phenyl]-3-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]-5H-pyrrolo[2,3-d]pyridazin-4-one is C=CC(=O)N1CC[C@H](c2cn(-c3ccc(Oc4cccc(F)c4)cc3)c3c(N)n[nH]c(=O)c23)C1.
What is the InChIKey of 7-amino-1-[4-(3-fluorophenoxy)phenyl]-3-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]-5H-pyrrolo[2,3-d]pyridazin-4-one?
The InChIKey is SQVZBUYVCBIUGM-HNNXBMFYSA-N. The full InChI is InChI=1S/C25H22FN5O3/c1-2-21(32)30-11-10-15(13-30)20-14-31(23-22(20)25(33)29-28-24(23)27)17-6-8-18(9-7-17)34-19-5-3-4-16(26)12-19/h2-9,12,14-15H,1,10-11,13H2,(H2,27,28)(H,29,33)/t15-/m0/s1.
What are the key properties of 7-amino-1-[4-(3-fluorophenoxy)phenyl]-3-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]-5H-pyrrolo[2,3-d]pyridazin-4-one?
7-amino-1-[4-(3-fluorophenoxy)phenyl]-3-[(3R)-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-(3-fluorophenoxy)phenyl]-3-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]-5H-pyrrolo[2,3-d]pyridazin-4-one is sourced from PubChem (CID 138628697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).