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

C25H21F2N5O3 — CID 138628698

IUPAC7-amino-1-[4-(2,3-difluorophenoxy)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)c4F)cc3)c3c(N)n[nH]c(=O)c23)C1
InChIInChI=1S/C25H21F2N5O3/c1-2-20(33)31-11-10-14(12-31)17-13-32(23-21(17)25(34)30-29-24(23)28)15-6-8-16(9-7-15)35-19-5-3-4-18(26)22(19)27/h2-9,13-14H,1,10-12H2,(H2,28,29)(H,30,34)/t14-/m0/s1
InChIKeyBOLOGZZANFXCGK-AWEZNQCLSA-N
MW477.47 g/mol
LogP3.87
Rot. Bonds5

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

7-amino-1-[4-(2,3-difluorophenoxy)phenyl]-3-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]-5H-pyrrolo[2,3-d]pyridazin-4-one (PubChem CID 138628698) has the molecular formula C25H21F2N5O3 and a molecular weight of 477.47 g/mol. Its IUPAC name is 7-amino-1-[4-(2,3-difluorophenoxy)phenyl]-3-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]-5H-pyrrolo[2,3-d]pyridazin-4-one.

Molecular Properties

Compound Name7-amino-1-[4-(2,3-difluorophenoxy)phenyl]-3-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]-5H-pyrrolo[2,3-d]pyridazin-4-one
PubChem CID138628698
Molecular FormulaC25H21F2N5O3
Molecular Weight477.47 g/mol
Exact Mass477.16
IUPAC Name7-amino-1-[4-(2,3-difluorophenoxy)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)c4F)cc3)c3c(N)n[nH]c(=O)c23)C1
InChIInChI=1S/C25H21F2N5O3/c1-2-20(33)31-11-10-14(12-31)17-13-32(23-21(17)25(34)30-29-24(23)28)15-6-8-16(9-7-15)35-19-5-3-4-18(26)22(19)27/h2-9,13-14H,1,10-12H2,(H2,28,29)(H,30,34)/t14-/m0/s1
InChIKeyBOLOGZZANFXCGK-AWEZNQCLSA-N
XLogP3.87
TPSA106.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.47
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Edralbrutinib
CID 118649391
US10800785, Example 46
CID 138628671
US10800785, Example 35
CID 138628676
US10800785, Example 39
CID 138628682
US10800785, Example 29
CID 138628684
US10800785, Example 83
CID 138628686
US10800785, Example 74
CID 138628687
US10800785, Example 4
CID 138628688
US10800785, Example 24
CID 138628697
US10800785, Example 8
CID 138628700
US10800785, Example 40
CID 138628704
US10800785, Example 50
CID 138628709

Frequently Asked Questions

What is the IUPAC name of 7-amino-1-[4-(2,3-difluorophenoxy)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-(2,3-difluorophenoxy)phenyl]-3-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]-5H-pyrrolo[2,3-d]pyridazin-4-one (CID 138628698) is 7-amino-1-[4-(2,3-difluorophenoxy)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-(2,3-difluorophenoxy)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-(2,3-difluorophenoxy)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)c4F)cc3)c3c(N)n[nH]c(=O)c23)C1.
What is the InChIKey of 7-amino-1-[4-(2,3-difluorophenoxy)phenyl]-3-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]-5H-pyrrolo[2,3-d]pyridazin-4-one?
The InChIKey is BOLOGZZANFXCGK-AWEZNQCLSA-N. The full InChI is InChI=1S/C25H21F2N5O3/c1-2-20(33)31-11-10-14(12-31)17-13-32(23-21(17)25(34)30-29-24(23)28)15-6-8-16(9-7-15)35-19-5-3-4-18(26)22(19)27/h2-9,13-14H,1,10-12H2,(H2,28,29)(H,30,34)/t14-/m0/s1.
What are the key properties of 7-amino-1-[4-(2,3-difluorophenoxy)phenyl]-3-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]-5H-pyrrolo[2,3-d]pyridazin-4-one?
7-amino-1-[4-(2,3-difluorophenoxy)phenyl]-3-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]-5H-pyrrolo[2,3-d]pyridazin-4-one has a molecular weight of 477.47 g/mol, XLogP of 3.87, 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-(2,3-difluorophenoxy)phenyl]-3-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]-5H-pyrrolo[2,3-d]pyridazin-4-one is sourced from PubChem (CID 138628698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).