6-chloro-3-isocyano-N-[(4-methoxyphenyl)methyl]-N-(2,2,2-trifluoroethyl)imidazo[1,2-b]pyridazin-8-amine

C17H13ClF3N5O — CID 140943124

IUPAC6-chloro-3-isocyano-N-[(4-methoxyphenyl)methyl]-N-(2,2,2-trifluoroethyl)imidazo[1,2-b]pyridazin-8-amine
SMILES[C-]#[N+]c1cnc2c(N(Cc3ccc(OC)cc3)CC(F)(F)F)cc(Cl)nn12
InChIInChI=1S/C17H13ClF3N5O/c1-22-15-8-23-16-13(7-14(18)24-26(15)16)25(10-17(19,20)21)9-11-3-5-12(27-2)6-4-11/h3-8H,9-10H2,2H3
InChIKeyFSMFVPAIPPASIR-UHFFFAOYSA-N
MW395.77 g/mol
LogP4.51
Rot. Bonds5

About 6-chloro-3-isocyano-N-[(4-methoxyphenyl)methyl]-N-(2,2,2-trifluoroethyl)imidazo[1,2-b]pyridazin-8-amine

6-chloro-3-isocyano-N-[(4-methoxyphenyl)methyl]-N-(2,2,2-trifluoroethyl)imidazo[1,2-b]pyridazin-8-amine (PubChem CID 140943124) has the molecular formula C17H13ClF3N5O and a molecular weight of 395.77 g/mol. Its IUPAC name is 6-chloro-3-isocyano-N-[(4-methoxyphenyl)methyl]-N-(2,2,2-trifluoroethyl)imidazo[1,2-b]pyridazin-8-amine.

Molecular Properties

Compound Name6-chloro-3-isocyano-N-[(4-methoxyphenyl)methyl]-N-(2,2,2-trifluoroethyl)imidazo[1,2-b]pyridazin-8-amine
PubChem CID140943124
Molecular FormulaC17H13ClF3N5O
Molecular Weight395.77 g/mol
Exact Mass395.08
IUPAC Name6-chloro-3-isocyano-N-[(4-methoxyphenyl)methyl]-N-(2,2,2-trifluoroethyl)imidazo[1,2-b]pyridazin-8-amine
SMILES[C-]#[N+]c1cnc2c(N(Cc3ccc(OC)cc3)CC(F)(F)F)cc(Cl)nn12
InChIInChI=1S/C17H13ClF3N5O/c1-22-15-8-23-16-13(7-14(18)24-26(15)16)25(10-17(19,20)21)9-11-3-5-12(27-2)6-4-11/h3-8H,9-10H2,2H3
InChIKeyFSMFVPAIPPASIR-UHFFFAOYSA-N
XLogP4.51
TPSA47.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.77
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-chloro-N-cyclobutyl-3-isocyano-N-[(4-methoxyphenyl)methyl]imidazo[1,2-b]pyridazin-8-amine
CID 59313898
6-chloro-8-[2-hydroxyethyl-[(4-methoxyphenyl)methyl]amino]imidazo[1,2-b]pyridazine-3-carbaldehyde
CID 118155386
6-chloro-8-[(4-methoxyphenyl)methyl-methylamino]-N-(2-methylpropyl)imidazo[1,2-b]pyridazine-3-carboxamide
CID 118155218
ethyl 7-bromo-6-chloro-8-[2-hydroxyethyl-[(4-methoxyphenyl)methyl]amino]imidazo[1,2-b]pyridazine-3-carboxylate;ethyl 6-chloro-8-[2-hydroxyethyl-[(4-methoxyphenyl)methyl]amino]imidazo[1,2-b]pyridazine-3-carboxylate
CID 159126135
8-[ethyl-[(4-methoxyphenyl)methyl]amino]-6-methylimidazo[1,2-b]pyridazine-3-carbonitrile
CID 70959519
6-chloro-N,N-bis[(4-methoxyphenyl)methyl]-2-methylpyrimidin-4-amine
CID 59548404
5-bromo-4-(1,1-difluoroethyl)-2-fluoro-N,N-bis[(4-methoxyphenyl)methyl]aniline
CID 170357137
6-chloro-N-[(3R)-1-ethyl-2-oxoazetidin-3-yl]-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazine-3-carboxamide
CID 169148321
6-chloro-8-[N-[(4-methoxyphenyl)methyl]anilino]-N-(2-methyl-4-pyridinyl)imidazo[1,2-b]pyridazine-3-carboxamide
CID 59624628
6-chloro-8-[(4-methoxyphenyl)methyl-(5-methyl-2-pyridinyl)amino]-N-pyridin-4-ylimidazo[1,2-b]pyridazine-3-carboxamide
CID 59624858
(2-bromo-5-chloro-3-pyridinyl)-[(4-methoxyphenyl)methyl]carbamic acid
CID 143610345
5-bromo-4-chloro-N,N-bis[(4-methoxyphenyl)methyl]pyridin-2-amine
CID 147051492

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-isocyano-N-[(4-methoxyphenyl)methyl]-N-(2,2,2-trifluoroethyl)imidazo[1,2-b]pyridazin-8-amine?
The IUPAC name of 6-chloro-3-isocyano-N-[(4-methoxyphenyl)methyl]-N-(2,2,2-trifluoroethyl)imidazo[1,2-b]pyridazin-8-amine (CID 140943124) is 6-chloro-3-isocyano-N-[(4-methoxyphenyl)methyl]-N-(2,2,2-trifluoroethyl)imidazo[1,2-b]pyridazin-8-amine.
What is the SMILES notation for 6-chloro-3-isocyano-N-[(4-methoxyphenyl)methyl]-N-(2,2,2-trifluoroethyl)imidazo[1,2-b]pyridazin-8-amine?
The canonical SMILES for 6-chloro-3-isocyano-N-[(4-methoxyphenyl)methyl]-N-(2,2,2-trifluoroethyl)imidazo[1,2-b]pyridazin-8-amine is [C-]#[N+]c1cnc2c(N(Cc3ccc(OC)cc3)CC(F)(F)F)cc(Cl)nn12.
What is the InChIKey of 6-chloro-3-isocyano-N-[(4-methoxyphenyl)methyl]-N-(2,2,2-trifluoroethyl)imidazo[1,2-b]pyridazin-8-amine?
The InChIKey is FSMFVPAIPPASIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClF3N5O/c1-22-15-8-23-16-13(7-14(18)24-26(15)16)25(10-17(19,20)21)9-11-3-5-12(27-2)6-4-11/h3-8H,9-10H2,2H3.
What are the key properties of 6-chloro-3-isocyano-N-[(4-methoxyphenyl)methyl]-N-(2,2,2-trifluoroethyl)imidazo[1,2-b]pyridazin-8-amine?
6-chloro-3-isocyano-N-[(4-methoxyphenyl)methyl]-N-(2,2,2-trifluoroethyl)imidazo[1,2-b]pyridazin-8-amine has a molecular weight of 395.77 g/mol, XLogP of 4.51, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-isocyano-N-[(4-methoxyphenyl)methyl]-N-(2,2,2-trifluoroethyl)imidazo[1,2-b]pyridazin-8-amine is sourced from PubChem (CID 140943124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).