4-[6-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-(3-morpholin-4-ylpropoxy)benzonitrile

C30H30F2N6O2 — CID 58335885

IUPAC4-[6-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-(3-morpholin-4-ylpropoxy)benzonitrile
SMILESN#Cc1ccc(-c2cnc3ccc(N4CCCC4c4cc(F)ccc4F)nn23)cc1OCCCN1CCOCC1
InChIInChI=1S/C30H30F2N6O2/c31-23-6-7-25(32)24(18-23)26-3-1-11-37(26)30-9-8-29-34-20-27(38(29)35-30)21-4-5-22(19-33)28(17-21)40-14-2-10-36-12-15-39-16-13-36/h4-9,17-18,20,26H,1-3,10-16H2
InChIKeyBRGCJUAZPQGXJU-UHFFFAOYSA-N
MW544.61 g/mol
LogP4.99
Rot. Bonds8

About 4-[6-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-(3-morpholin-4-ylpropoxy)benzonitrile

4-[6-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-(3-morpholin-4-ylpropoxy)benzonitrile (PubChem CID 58335885) has the molecular formula C30H30F2N6O2 and a molecular weight of 544.61 g/mol. Its IUPAC name is 4-[6-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-(3-morpholin-4-ylpropoxy)benzonitrile.

Molecular Properties

Compound Name4-[6-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-(3-morpholin-4-ylpropoxy)benzonitrile
PubChem CID58335885
Molecular FormulaC30H30F2N6O2
Molecular Weight544.61 g/mol
Exact Mass544.24
IUPAC Name4-[6-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-(3-morpholin-4-ylpropoxy)benzonitrile
SMILESN#Cc1ccc(-c2cnc3ccc(N4CCCC4c4cc(F)ccc4F)nn23)cc1OCCCN1CCOCC1
InChIInChI=1S/C30H30F2N6O2/c31-23-6-7-25(32)24(18-23)26-3-1-11-37(26)30-9-8-29-34-20-27(38(29)35-30)21-4-5-22(19-33)28(17-21)40-14-2-10-36-12-15-39-16-13-36/h4-9,17-18,20,26H,1-3,10-16H2
InChIKeyBRGCJUAZPQGXJU-UHFFFAOYSA-N
XLogP4.99
TPSA78.92 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.61
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[6-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-(3-morpholin-4-ylpropoxy)benzonitrile?
The IUPAC name of 4-[6-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-(3-morpholin-4-ylpropoxy)benzonitrile (CID 58335885) is 4-[6-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-(3-morpholin-4-ylpropoxy)benzonitrile.
What is the SMILES notation for 4-[6-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-(3-morpholin-4-ylpropoxy)benzonitrile?
The canonical SMILES for 4-[6-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-(3-morpholin-4-ylpropoxy)benzonitrile is N#Cc1ccc(-c2cnc3ccc(N4CCCC4c4cc(F)ccc4F)nn23)cc1OCCCN1CCOCC1.
What is the InChIKey of 4-[6-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-(3-morpholin-4-ylpropoxy)benzonitrile?
The InChIKey is BRGCJUAZPQGXJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F2N6O2/c31-23-6-7-25(32)24(18-23)26-3-1-11-37(26)30-9-8-29-34-20-27(38(29)35-30)21-4-5-22(19-33)28(17-21)40-14-2-10-36-12-15-39-16-13-36/h4-9,17-18,20,26H,1-3,10-16H2.
What are the key properties of 4-[6-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-(3-morpholin-4-ylpropoxy)benzonitrile?
4-[6-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-(3-morpholin-4-ylpropoxy)benzonitrile has a molecular weight of 544.61 g/mol, XLogP of 4.99, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-(3-morpholin-4-ylpropoxy)benzonitrile is sourced from PubChem (CID 58335885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).