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

C29H28F2N6O2 — CID 58335710

IUPAC4-[6-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-(2-morpholin-4-ylethoxy)benzonitrile
SMILESN#Cc1ccc(-c2cnc3ccc(N4CCCC4c4cc(F)ccc4F)nn23)cc1OCCN1CCOCC1
InChIInChI=1S/C29H28F2N6O2/c30-22-5-6-24(31)23(17-22)25-2-1-9-36(25)29-8-7-28-33-19-26(37(28)34-29)20-3-4-21(18-32)27(16-20)39-15-12-35-10-13-38-14-11-35/h3-8,16-17,19,25H,1-2,9-15H2
InChIKeyZKFYSWIIZKTODP-UHFFFAOYSA-N
MW530.58 g/mol
LogP4.60
Rot. Bonds7

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

4-[6-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-(2-morpholin-4-ylethoxy)benzonitrile (PubChem CID 58335710) has the molecular formula C29H28F2N6O2 and a molecular weight of 530.58 g/mol. Its IUPAC name is 4-[6-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-(2-morpholin-4-ylethoxy)benzonitrile.

Molecular Properties

Compound Name4-[6-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-(2-morpholin-4-ylethoxy)benzonitrile
PubChem CID58335710
Molecular FormulaC29H28F2N6O2
Molecular Weight530.58 g/mol
Exact Mass530.22
IUPAC Name4-[6-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-(2-morpholin-4-ylethoxy)benzonitrile
SMILESN#Cc1ccc(-c2cnc3ccc(N4CCCC4c4cc(F)ccc4F)nn23)cc1OCCN1CCOCC1
InChIInChI=1S/C29H28F2N6O2/c30-22-5-6-24(31)23(17-22)25-2-1-9-36(25)29-8-7-28-33-19-26(37(28)34-29)20-3-4-21(18-32)27(16-20)39-15-12-35-10-13-38-14-11-35/h3-8,16-17,19,25H,1-2,9-15H2
InChIKeyZKFYSWIIZKTODP-UHFFFAOYSA-N
XLogP4.60
TPSA78.92 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.58
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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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-(2-morpholin-4-ylethoxy)benzonitrile?
The IUPAC name of 4-[6-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-(2-morpholin-4-ylethoxy)benzonitrile (CID 58335710) is 4-[6-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-(2-morpholin-4-ylethoxy)benzonitrile.
What is the SMILES notation for 4-[6-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-(2-morpholin-4-ylethoxy)benzonitrile?
The canonical SMILES for 4-[6-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-(2-morpholin-4-ylethoxy)benzonitrile is N#Cc1ccc(-c2cnc3ccc(N4CCCC4c4cc(F)ccc4F)nn23)cc1OCCN1CCOCC1.
What is the InChIKey of 4-[6-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-(2-morpholin-4-ylethoxy)benzonitrile?
The InChIKey is ZKFYSWIIZKTODP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F2N6O2/c30-22-5-6-24(31)23(17-22)25-2-1-9-36(25)29-8-7-28-33-19-26(37(28)34-29)20-3-4-21(18-32)27(16-20)39-15-12-35-10-13-38-14-11-35/h3-8,16-17,19,25H,1-2,9-15H2.
What are the key properties of 4-[6-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-(2-morpholin-4-ylethoxy)benzonitrile?
4-[6-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-(2-morpholin-4-ylethoxy)benzonitrile has a molecular weight of 530.58 g/mol, XLogP of 4.60, 7 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-(2-morpholin-4-ylethoxy)benzonitrile is sourced from PubChem (CID 58335710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).