[4-[3-[2-(5-fluoro-7,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-6-yl)ethynyl]imidazo[1,2-b]pyridazin-6-yl]phenyl]-morpholin-4-ylmethanone

C26H21FN6O2 — CID 122472502

IUPAC[4-[3-[2-(5-fluoro-7,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-6-yl)ethynyl]imidazo[1,2-b]pyridazin-6-yl]phenyl]-morpholin-4-ylmethanone
SMILESO=C(c1ccc(-c2ccc3ncc(C#CC4=C(F)C=C5C=CNC5N4)n3n2)cc1)N1CCOCC1
InChIInChI=1S/C26H21FN6O2/c27-21-15-19-9-10-28-25(19)30-23(21)6-5-20-16-29-24-8-7-22(31-33(20)24)17-1-3-18(4-2-17)26(34)32-11-13-35-14-12-32/h1-4,7-10,15-16,25,28,30H,11-14H2
InChIKeyRCOXSYAGKDSTRO-UHFFFAOYSA-N
MW468.49 g/mol
LogP2.37
Rot. Bonds2

About [4-[3-[2-(5-fluoro-7,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-6-yl)ethynyl]imidazo[1,2-b]pyridazin-6-yl]phenyl]-morpholin-4-ylmethanone

[4-[3-[2-(5-fluoro-7,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-6-yl)ethynyl]imidazo[1,2-b]pyridazin-6-yl]phenyl]-morpholin-4-ylmethanone (PubChem CID 122472502) has the molecular formula C26H21FN6O2 and a molecular weight of 468.49 g/mol. Its IUPAC name is [4-[3-[2-(5-fluoro-7,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-6-yl)ethynyl]imidazo[1,2-b]pyridazin-6-yl]phenyl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[4-[3-[2-(5-fluoro-7,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-6-yl)ethynyl]imidazo[1,2-b]pyridazin-6-yl]phenyl]-morpholin-4-ylmethanone
PubChem CID122472502
Molecular FormulaC26H21FN6O2
Molecular Weight468.49 g/mol
Exact Mass468.17
IUPAC Name[4-[3-[2-(5-fluoro-7,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-6-yl)ethynyl]imidazo[1,2-b]pyridazin-6-yl]phenyl]-morpholin-4-ylmethanone
SMILESO=C(c1ccc(-c2ccc3ncc(C#CC4=C(F)C=C5C=CNC5N4)n3n2)cc1)N1CCOCC1
InChIInChI=1S/C26H21FN6O2/c27-21-15-19-9-10-28-25(19)30-23(21)6-5-20-16-29-24-8-7-22(31-33(20)24)17-1-3-18(4-2-17)26(34)32-11-13-35-14-12-32/h1-4,7-10,15-16,25,28,30H,11-14H2
InChIKeyRCOXSYAGKDSTRO-UHFFFAOYSA-N
XLogP2.37
TPSA83.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.49
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [4-[3-[2-(5-fluoro-7,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-6-yl)ethynyl]imidazo[1,2-b]pyridazin-6-yl]phenyl]-morpholin-4-ylmethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[3-[2-(5-fluoro-7,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-6-yl)ethynyl]imidazo[1,2-b]pyridazin-6-yl]phenyl]-morpholin-4-ylmethanone?
The IUPAC name of [4-[3-[2-(5-fluoro-7,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-6-yl)ethynyl]imidazo[1,2-b]pyridazin-6-yl]phenyl]-morpholin-4-ylmethanone (CID 122472502) is [4-[3-[2-(5-fluoro-7,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-6-yl)ethynyl]imidazo[1,2-b]pyridazin-6-yl]phenyl]-morpholin-4-ylmethanone.
What is the SMILES notation for [4-[3-[2-(5-fluoro-7,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-6-yl)ethynyl]imidazo[1,2-b]pyridazin-6-yl]phenyl]-morpholin-4-ylmethanone?
The canonical SMILES for [4-[3-[2-(5-fluoro-7,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-6-yl)ethynyl]imidazo[1,2-b]pyridazin-6-yl]phenyl]-morpholin-4-ylmethanone is O=C(c1ccc(-c2ccc3ncc(C#CC4=C(F)C=C5C=CNC5N4)n3n2)cc1)N1CCOCC1.
What is the InChIKey of [4-[3-[2-(5-fluoro-7,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-6-yl)ethynyl]imidazo[1,2-b]pyridazin-6-yl]phenyl]-morpholin-4-ylmethanone?
The InChIKey is RCOXSYAGKDSTRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21FN6O2/c27-21-15-19-9-10-28-25(19)30-23(21)6-5-20-16-29-24-8-7-22(31-33(20)24)17-1-3-18(4-2-17)26(34)32-11-13-35-14-12-32/h1-4,7-10,15-16,25,28,30H,11-14H2.
What are the key properties of [4-[3-[2-(5-fluoro-7,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-6-yl)ethynyl]imidazo[1,2-b]pyridazin-6-yl]phenyl]-morpholin-4-ylmethanone?
[4-[3-[2-(5-fluoro-7,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-6-yl)ethynyl]imidazo[1,2-b]pyridazin-6-yl]phenyl]-morpholin-4-ylmethanone has a molecular weight of 468.49 g/mol, XLogP of 2.37, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[2-(5-fluoro-7,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-6-yl)ethynyl]imidazo[1,2-b]pyridazin-6-yl]phenyl]-morpholin-4-ylmethanone is sourced from PubChem (CID 122472502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).