1-[(3R)-3-[4-amino-3-[4-(2,6-difluorophenoxy)phenyl]pyrrolo[2,3-d]pyridazin-1-yl]piperidin-1-yl]prop-2-en-1-one

C26H23F2N5O2 — CID 150272187

IUPAC1-[(3R)-3-[4-amino-3-[4-(2,6-difluorophenoxy)phenyl]pyrrolo[2,3-d]pyridazin-1-yl]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC[C@@H](n2cc(-c3ccc(Oc4c(F)cccc4F)cc3)c3c(N)nncc32)C1
InChIInChI=1S/C26H23F2N5O2/c1-2-23(34)32-12-4-5-17(14-32)33-15-19(24-22(33)13-30-31-26(24)29)16-8-10-18(11-9-16)35-25-20(27)6-3-7-21(25)28/h2-3,6-11,13,15,17H,1,4-5,12,14H2,(H2,29,31)/t17-/m1/s1
InChIKeyGDUKPXDVGUVTRM-QGZVFWFLSA-N
MW475.50 g/mol
LogP5.10
Rot. Bonds5

About 1-[(3R)-3-[4-amino-3-[4-(2,6-difluorophenoxy)phenyl]pyrrolo[2,3-d]pyridazin-1-yl]piperidin-1-yl]prop-2-en-1-one

1-[(3R)-3-[4-amino-3-[4-(2,6-difluorophenoxy)phenyl]pyrrolo[2,3-d]pyridazin-1-yl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 150272187) has the molecular formula C26H23F2N5O2 and a molecular weight of 475.50 g/mol. Its IUPAC name is 1-[(3R)-3-[4-amino-3-[4-(2,6-difluorophenoxy)phenyl]pyrrolo[2,3-d]pyridazin-1-yl]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(3R)-3-[4-amino-3-[4-(2,6-difluorophenoxy)phenyl]pyrrolo[2,3-d]pyridazin-1-yl]piperidin-1-yl]prop-2-en-1-one
PubChem CID150272187
Molecular FormulaC26H23F2N5O2
Molecular Weight475.50 g/mol
Exact Mass475.18
IUPAC Name1-[(3R)-3-[4-amino-3-[4-(2,6-difluorophenoxy)phenyl]pyrrolo[2,3-d]pyridazin-1-yl]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC[C@@H](n2cc(-c3ccc(Oc4c(F)cccc4F)cc3)c3c(N)nncc32)C1
InChIInChI=1S/C26H23F2N5O2/c1-2-23(34)32-12-4-5-17(14-32)33-15-19(24-22(33)13-30-31-26(24)29)16-8-10-18(11-9-16)35-25-20(27)6-3-7-21(25)28/h2-3,6-11,13,15,17H,1,4-5,12,14H2,(H2,29,31)/t17-/m1/s1
InChIKeyGDUKPXDVGUVTRM-QGZVFWFLSA-N
XLogP5.10
TPSA86.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.50
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-amino-3-[4-(2-chloro-6-fluorophenoxy)phenyl]-1-(1-prop-2-enoylpiperidin-3-yl)-6H-pyrrolo[2,3-d]pyridazin-7-one
CID 118649372
4-amino-1-[1-[(E)-but-2-enoyl]piperidin-3-yl]-3-[4-(2,6-difluorophenoxy)phenyl]-6H-pyrrolo[2,3-d]pyridazin-7-one
CID 118649384
4-amino-3-[4-(2,6-difluorophenoxy)phenyl]-1-[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-3-yl]-6H-pyrrolo[2,3-d]pyridazin-7-one
CID 118649362
4-amino-3-(3-fluoro-4-phenoxyphenyl)-1-(1-prop-2-enoylpiperidin-3-yl)-6H-pyrrolo[2,3-d]pyridazin-7-one
CID 118649355
4-amino-3-[4-(2-chlorophenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]-6H-pyrrolo[2,3-d]pyridazin-7-one
CID 118649368
4-amino-1-(1-but-2-ynoylpyrrolidin-3-yl)-3-[4-(2,6-difluorophenoxy)phenyl]-6H-pyrrolo[2,3-d]pyridazin-7-one;hydrochloride
CID 175044342
7-amino-1-[4-(2,6-difluorophenoxy)phenyl]-3-[(3R)-1-prop-2-enoylpiperidin-3-yl]-5H-pyrazolo[4,5-d]pyridazin-4-one
CID 138628814
3-(tert-butylcarbamoyl)-4-[4-(2,6-difluorophenoxy)phenyl]-1-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]pyrrole-2-carboxylic acid
CID 146188654
1-[(3R)-3-[3-[4-(3-fluorophenoxy)phenyl]pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one
CID 130247406
1-[3-[6-(2-fluoro-6-hydroxyphenyl)benzimidazol-1-yl]piperidin-1-yl]prop-2-en-1-one
CID 135280472
7-amino-1-[4-(2,6-difluorophenoxy)phenyl]-3-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]-5H-pyrazolo[4,5-d]pyridazin-4-one
CID 138628812
4-amino-3-(4-phenoxyphenyl)-1-(1-prop-2-enoylazetidin-3-yl)-6H-pyrrolo[2,3-d]pyridazin-7-one
CID 118651596

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-[4-amino-3-[4-(2,6-difluorophenoxy)phenyl]pyrrolo[2,3-d]pyridazin-1-yl]piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(3R)-3-[4-amino-3-[4-(2,6-difluorophenoxy)phenyl]pyrrolo[2,3-d]pyridazin-1-yl]piperidin-1-yl]prop-2-en-1-one (CID 150272187) is 1-[(3R)-3-[4-amino-3-[4-(2,6-difluorophenoxy)phenyl]pyrrolo[2,3-d]pyridazin-1-yl]piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(3R)-3-[4-amino-3-[4-(2,6-difluorophenoxy)phenyl]pyrrolo[2,3-d]pyridazin-1-yl]piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(3R)-3-[4-amino-3-[4-(2,6-difluorophenoxy)phenyl]pyrrolo[2,3-d]pyridazin-1-yl]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC[C@@H](n2cc(-c3ccc(Oc4c(F)cccc4F)cc3)c3c(N)nncc32)C1.
What is the InChIKey of 1-[(3R)-3-[4-amino-3-[4-(2,6-difluorophenoxy)phenyl]pyrrolo[2,3-d]pyridazin-1-yl]piperidin-1-yl]prop-2-en-1-one?
The InChIKey is GDUKPXDVGUVTRM-QGZVFWFLSA-N. The full InChI is InChI=1S/C26H23F2N5O2/c1-2-23(34)32-12-4-5-17(14-32)33-15-19(24-22(33)13-30-31-26(24)29)16-8-10-18(11-9-16)35-25-20(27)6-3-7-21(25)28/h2-3,6-11,13,15,17H,1,4-5,12,14H2,(H2,29,31)/t17-/m1/s1.
What are the key properties of 1-[(3R)-3-[4-amino-3-[4-(2,6-difluorophenoxy)phenyl]pyrrolo[2,3-d]pyridazin-1-yl]piperidin-1-yl]prop-2-en-1-one?
1-[(3R)-3-[4-amino-3-[4-(2,6-difluorophenoxy)phenyl]pyrrolo[2,3-d]pyridazin-1-yl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 475.50 g/mol, XLogP of 5.10, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-[4-amino-3-[4-(2,6-difluorophenoxy)phenyl]pyrrolo[2,3-d]pyridazin-1-yl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 150272187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).