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

C17H15F2IN6O — CID 87369260

IUPAC1-[6-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-1-iodourea
SMILESNC(=O)N(I)c1cnc2ccc(N3CCCC3c3cc(F)ccc3F)nn12
InChIInChI=1S/C17H15F2IN6O/c18-10-3-4-12(19)11(8-10)13-2-1-7-24(13)15-6-5-14-22-9-16(26(14)23-15)25(20)17(21)27/h3-6,8-9,13H,1-2,7H2,(H2,21,27)
InChIKeyIXUPUVLZWFUZLH-UHFFFAOYSA-N
MW484.25 g/mol
LogP3.58
Rot. Bonds3

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

1-[6-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-1-iodourea (PubChem CID 87369260) has the molecular formula C17H15F2IN6O and a molecular weight of 484.25 g/mol. Its IUPAC name is 1-[6-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-1-iodourea.

Molecular Properties

Compound Name1-[6-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-1-iodourea
PubChem CID87369260
Molecular FormulaC17H15F2IN6O
Molecular Weight484.25 g/mol
Exact Mass484.03
IUPAC Name1-[6-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-1-iodourea
SMILESNC(=O)N(I)c1cnc2ccc(N3CCCC3c3cc(F)ccc3F)nn12
InChIInChI=1S/C17H15F2IN6O/c18-10-3-4-12(19)11(8-10)13-2-1-7-24(13)15-6-5-14-22-9-16(26(14)23-15)25(20)17(21)27/h3-6,8-9,13H,1-2,7H2,(H2,21,27)
InChIKeyIXUPUVLZWFUZLH-UHFFFAOYSA-N
XLogP3.58
TPSA79.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.25
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Related Compounds

1-[6-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-iodourea
CID 87368574
6-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-amine
CID 58334496
N-[6-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]acetamide
CID 67308144
4-[6-[(2S)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]aniline
CID 89131016
N-[6-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]piperidine-1-carboxamide
CID 58334520
6-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-(6-fluoro-2-pyridinyl)imidazo[1,2-b]pyridazine
CID 58335520
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-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxamide
CID 67306062
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
4-[6-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-fluorobenzonitrile
CID 44520777

Frequently Asked Questions

What is the IUPAC name of 1-[6-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-1-iodourea?
The IUPAC name of 1-[6-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-1-iodourea (CID 87369260) is 1-[6-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-1-iodourea.
What is the SMILES notation for 1-[6-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-1-iodourea?
The canonical SMILES for 1-[6-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-1-iodourea is NC(=O)N(I)c1cnc2ccc(N3CCCC3c3cc(F)ccc3F)nn12.
What is the InChIKey of 1-[6-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-1-iodourea?
The InChIKey is IXUPUVLZWFUZLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F2IN6O/c18-10-3-4-12(19)11(8-10)13-2-1-7-24(13)15-6-5-14-22-9-16(26(14)23-15)25(20)17(21)27/h3-6,8-9,13H,1-2,7H2,(H2,21,27).
What are the key properties of 1-[6-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-1-iodourea?
1-[6-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-1-iodourea has a molecular weight of 484.25 g/mol, XLogP of 3.58, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-1-iodourea is sourced from PubChem (CID 87369260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).