N-[5-[[3-amino-8-(cyclopropylamino)imidazo[1,2-b]pyridazin-6-yl]amino]-2-(trifluoromethyl)phenyl]acetamide

C18H18F3N7O — CID 70901103

IUPACN-[5-[[3-amino-8-(cyclopropylamino)imidazo[1,2-b]pyridazin-6-yl]amino]-2-(trifluoromethyl)phenyl]acetamide
SMILESCC(=O)Nc1cc(Nc2cc(NC3CC3)c3ncc(N)n3n2)ccc1C(F)(F)F
InChIInChI=1S/C18H18F3N7O/c1-9(29)24-13-6-11(4-5-12(13)18(19,20)21)26-16-7-14(25-10-2-3-10)17-23-8-15(22)28(17)27-16/h4-8,10,25H,2-3,22H2,1H3,(H,24,29)(H,26,27)
InChIKeyRQYVJCDWNNUCJL-UHFFFAOYSA-N
MW405.38 g/mol
LogP3.61
Rot. Bonds5

About N-[5-[[3-amino-8-(cyclopropylamino)imidazo[1,2-b]pyridazin-6-yl]amino]-2-(trifluoromethyl)phenyl]acetamide

N-[5-[[3-amino-8-(cyclopropylamino)imidazo[1,2-b]pyridazin-6-yl]amino]-2-(trifluoromethyl)phenyl]acetamide (PubChem CID 70901103) has the molecular formula C18H18F3N7O and a molecular weight of 405.38 g/mol. Its IUPAC name is N-[5-[[3-amino-8-(cyclopropylamino)imidazo[1,2-b]pyridazin-6-yl]amino]-2-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound NameN-[5-[[3-amino-8-(cyclopropylamino)imidazo[1,2-b]pyridazin-6-yl]amino]-2-(trifluoromethyl)phenyl]acetamide
PubChem CID70901103
Molecular FormulaC18H18F3N7O
Molecular Weight405.38 g/mol
Exact Mass405.15
IUPAC NameN-[5-[[3-amino-8-(cyclopropylamino)imidazo[1,2-b]pyridazin-6-yl]amino]-2-(trifluoromethyl)phenyl]acetamide
SMILESCC(=O)Nc1cc(Nc2cc(NC3CC3)c3ncc(N)n3n2)ccc1C(F)(F)F
InChIInChI=1S/C18H18F3N7O/c1-9(29)24-13-6-11(4-5-12(13)18(19,20)21)26-16-7-14(25-10-2-3-10)17-23-8-15(22)28(17)27-16/h4-8,10,25H,2-3,22H2,1H3,(H,24,29)(H,26,27)
InChIKeyRQYVJCDWNNUCJL-UHFFFAOYSA-N
XLogP3.61
TPSA109.37 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.38
LogP ≤ 53.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_6_tetrazine(18)', 'substructure': 'N/A'}

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Related Compounds

N-[5-[[3-amino-8-(cyclopropylamino)imidazo[1,2-b]pyridazin-6-yl]amino]-2-methylphenyl]acetamide
CID 70900932
6-N-[3-amino-4-(trifluoromethyl)phenyl]-8-N-cyclopropylimidazo[1,2-b]pyridazine-3,6,8-triamine
CID 89082126
N-[3-[[3-amino-8-(cyclopropylamino)imidazo[1,2-b]pyridazin-6-yl]amino]phenyl]propanamide
CID 70900897
6-[4-cyano-3-(trifluoromethyl)anilino]-8-(cyclopropylamino)imidazo[1,2-b]pyridazine-3-carbonitrile
CID 59313968
1-[3-[[3-amino-8-(cyclopropylamino)imidazo[1,2-b]pyridazin-6-yl]amino]phenyl]pyrrolidin-2-one
CID 70901098
N-[3-[[3-cyano-8-(cyclopropylamino)imidazo[1,2-b]pyridazin-6-yl]amino]phenyl]acetamide
CID 59313974
8-N-cyclopropyl-6-N-[4-[2-(dimethylamino)ethyl-methylamino]-3-(1,2,4-triazol-4-yl)phenyl]imidazo[1,2-b]pyridazine-3,6,8-triamine
CID 70900887
methyl N-[3-[[3-cyano-8-(cyclopropylamino)imidazo[1,2-b]pyridazin-6-yl]amino]phenyl]carbamate
CID 59313846
N-[6-[[3-cyano-8-(cyclopropylamino)imidazo[1,2-b]pyridazin-6-yl]amino]-2-pyridinyl]acetamide
CID 59313977
N-[5-[[3-cyano-8-(cyclopropylamino)imidazo[1,2-b]pyridazin-6-yl]amino]-2-fluorophenyl]methanesulfinamide
CID 143973962
methyl N-[3-[[3-cyano-8-(cyclopropylamino)imidazo[1,2-b]pyridazin-6-yl]amino]-4-methylphenyl]carbamate
CID 59314022
6,8-bis[(4-aminocyclohexyl)amino]-N-pyridin-4-ylimidazo[1,2-b]pyridazine-3-carboxamide
CID 59624447

Frequently Asked Questions

What is the IUPAC name of N-[5-[[3-amino-8-(cyclopropylamino)imidazo[1,2-b]pyridazin-6-yl]amino]-2-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of N-[5-[[3-amino-8-(cyclopropylamino)imidazo[1,2-b]pyridazin-6-yl]amino]-2-(trifluoromethyl)phenyl]acetamide (CID 70901103) is N-[5-[[3-amino-8-(cyclopropylamino)imidazo[1,2-b]pyridazin-6-yl]amino]-2-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for N-[5-[[3-amino-8-(cyclopropylamino)imidazo[1,2-b]pyridazin-6-yl]amino]-2-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for N-[5-[[3-amino-8-(cyclopropylamino)imidazo[1,2-b]pyridazin-6-yl]amino]-2-(trifluoromethyl)phenyl]acetamide is CC(=O)Nc1cc(Nc2cc(NC3CC3)c3ncc(N)n3n2)ccc1C(F)(F)F.
What is the InChIKey of N-[5-[[3-amino-8-(cyclopropylamino)imidazo[1,2-b]pyridazin-6-yl]amino]-2-(trifluoromethyl)phenyl]acetamide?
The InChIKey is RQYVJCDWNNUCJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N7O/c1-9(29)24-13-6-11(4-5-12(13)18(19,20)21)26-16-7-14(25-10-2-3-10)17-23-8-15(22)28(17)27-16/h4-8,10,25H,2-3,22H2,1H3,(H,24,29)(H,26,27).
What are the key properties of N-[5-[[3-amino-8-(cyclopropylamino)imidazo[1,2-b]pyridazin-6-yl]amino]-2-(trifluoromethyl)phenyl]acetamide?
N-[5-[[3-amino-8-(cyclopropylamino)imidazo[1,2-b]pyridazin-6-yl]amino]-2-(trifluoromethyl)phenyl]acetamide has a molecular weight of 405.38 g/mol, XLogP of 3.61, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[3-amino-8-(cyclopropylamino)imidazo[1,2-b]pyridazin-6-yl]amino]-2-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 70901103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).