4-[6-[(2S)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]aniline

C22H19F2N5 — CID 89131016

IUPAC4-[6-[(2S)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]aniline
SMILESNc1ccc(-c2cnc3ccc(N4CCC[C@H]4c4cc(F)ccc4F)nn23)cc1
InChIInChI=1S/C22H19F2N5/c23-15-5-8-18(24)17(12-15)19-2-1-11-28(19)22-10-9-21-26-13-20(29(21)27-22)14-3-6-16(25)7-4-14/h3-10,12-13,19H,1-2,11,25H2/t19-/m0/s1
InChIKeyCFPFZYTVEPHKDJ-IBGZPJMESA-N
MW391.43 g/mol
LogP4.60
Rot. Bonds3

About 4-[6-[(2S)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]aniline

4-[6-[(2S)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]aniline (PubChem CID 89131016) has the molecular formula C22H19F2N5 and a molecular weight of 391.43 g/mol. Its IUPAC name is 4-[6-[(2S)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]aniline.

Molecular Properties

Compound Name4-[6-[(2S)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]aniline
PubChem CID89131016
Molecular FormulaC22H19F2N5
Molecular Weight391.43 g/mol
Exact Mass391.16
IUPAC Name4-[6-[(2S)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]aniline
SMILESNc1ccc(-c2cnc3ccc(N4CCC[C@H]4c4cc(F)ccc4F)nn23)cc1
InChIInChI=1S/C22H19F2N5/c23-15-5-8-18(24)17(12-15)19-2-1-11-28(19)22-10-9-21-26-13-20(29(21)27-22)14-3-6-16(25)7-4-14/h3-10,12-13,19H,1-2,11,25H2/t19-/m0/s1
InChIKeyCFPFZYTVEPHKDJ-IBGZPJMESA-N
XLogP4.60
TPSA59.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-amine
CID 58334496
4-[6-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-fluorobenzonitrile
CID 44520777
4-[6-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-morpholin-4-ylbenzonitrile
CID 58335688
6-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-(6-fluoro-2-pyridinyl)imidazo[1,2-b]pyridazine
CID 58335520
1-[6-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-1-iodourea
CID 87369260
N-[6-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]acetamide
CID 67308144
N-[6-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]piperidine-1-carboxamide
CID 58334520
3-(3-fluorophenyl)-6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine
CID 162486125
N-[6-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-3-methylpyrrolidine-1-carboxamide
CID 139496082
1-[6-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-3-phenylurea
CID 45273998
(3R)-N-[6-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-3-hydroxypyrrolidine-1-carboxamide;hydrochloride
CID 67307161
N-[6-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxamide
CID 45274027

Frequently Asked Questions

What is the IUPAC name of 4-[6-[(2S)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]aniline?
The IUPAC name of 4-[6-[(2S)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]aniline (CID 89131016) is 4-[6-[(2S)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]aniline.
What is the SMILES notation for 4-[6-[(2S)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]aniline?
The canonical SMILES for 4-[6-[(2S)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]aniline is Nc1ccc(-c2cnc3ccc(N4CCC[C@H]4c4cc(F)ccc4F)nn23)cc1.
What is the InChIKey of 4-[6-[(2S)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]aniline?
The InChIKey is CFPFZYTVEPHKDJ-IBGZPJMESA-N. The full InChI is InChI=1S/C22H19F2N5/c23-15-5-8-18(24)17(12-15)19-2-1-11-28(19)22-10-9-21-26-13-20(29(21)27-22)14-3-6-16(25)7-4-14/h3-10,12-13,19H,1-2,11,25H2/t19-/m0/s1.
What are the key properties of 4-[6-[(2S)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]aniline?
4-[6-[(2S)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]aniline has a molecular weight of 391.43 g/mol, XLogP of 4.60, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[(2S)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]aniline is sourced from PubChem (CID 89131016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).