1-[(8-aminoimidazo[1,2-b]pyridazin-2-yl)methyl]-N-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methyl]triazole-4-carboxamide

C18H14ClFN10O — CID 139488183

IUPAC1-[(8-aminoimidazo[1,2-b]pyridazin-2-yl)methyl]-N-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methyl]triazole-4-carboxamide
SMILESNc1ccnn2cc(Cn3cc(C(=O)NCc4ncn5ccc(Cl)c(F)c45)nn3)nc12
InChIInChI=1S/C18H14ClFN10O/c19-11-2-4-28-9-23-13(16(28)15(11)20)5-22-18(31)14-8-29(27-26-14)6-10-7-30-17(25-10)12(21)1-3-24-30/h1-4,7-9H,5-6,21H2,(H,22,31)
InChIKeyWYNOGFCPNACIET-UHFFFAOYSA-N
MW440.83 g/mol
LogP1.32
Rot. Bonds5

About 1-[(8-aminoimidazo[1,2-b]pyridazin-2-yl)methyl]-N-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methyl]triazole-4-carboxamide

1-[(8-aminoimidazo[1,2-b]pyridazin-2-yl)methyl]-N-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methyl]triazole-4-carboxamide (PubChem CID 139488183) has the molecular formula C18H14ClFN10O and a molecular weight of 440.83 g/mol. Its IUPAC name is 1-[(8-aminoimidazo[1,2-b]pyridazin-2-yl)methyl]-N-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methyl]triazole-4-carboxamide.

Molecular Properties

Compound Name1-[(8-aminoimidazo[1,2-b]pyridazin-2-yl)methyl]-N-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methyl]triazole-4-carboxamide
PubChem CID139488183
Molecular FormulaC18H14ClFN10O
Molecular Weight440.83 g/mol
Exact Mass440.10
IUPAC Name1-[(8-aminoimidazo[1,2-b]pyridazin-2-yl)methyl]-N-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methyl]triazole-4-carboxamide
SMILESNc1ccnn2cc(Cn3cc(C(=O)NCc4ncn5ccc(Cl)c(F)c45)nn3)nc12
InChIInChI=1S/C18H14ClFN10O/c19-11-2-4-28-9-23-13(16(28)15(11)20)5-22-18(31)14-8-29(27-26-14)6-10-7-30-17(25-10)12(21)1-3-24-30/h1-4,7-9H,5-6,21H2,(H,22,31)
InChIKeyWYNOGFCPNACIET-UHFFFAOYSA-N
XLogP1.32
TPSA133.32 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.83
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 1-[(8-aminoimidazo[1,2-b]pyridazin-2-yl)methyl]-N-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methyl]triazole-4-carboxamide?
The IUPAC name of 1-[(8-aminoimidazo[1,2-b]pyridazin-2-yl)methyl]-N-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methyl]triazole-4-carboxamide (CID 139488183) is 1-[(8-aminoimidazo[1,2-b]pyridazin-2-yl)methyl]-N-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methyl]triazole-4-carboxamide.
What is the SMILES notation for 1-[(8-aminoimidazo[1,2-b]pyridazin-2-yl)methyl]-N-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methyl]triazole-4-carboxamide?
The canonical SMILES for 1-[(8-aminoimidazo[1,2-b]pyridazin-2-yl)methyl]-N-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methyl]triazole-4-carboxamide is Nc1ccnn2cc(Cn3cc(C(=O)NCc4ncn5ccc(Cl)c(F)c45)nn3)nc12.
What is the InChIKey of 1-[(8-aminoimidazo[1,2-b]pyridazin-2-yl)methyl]-N-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methyl]triazole-4-carboxamide?
The InChIKey is WYNOGFCPNACIET-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClFN10O/c19-11-2-4-28-9-23-13(16(28)15(11)20)5-22-18(31)14-8-29(27-26-14)6-10-7-30-17(25-10)12(21)1-3-24-30/h1-4,7-9H,5-6,21H2,(H,22,31).
What are the key properties of 1-[(8-aminoimidazo[1,2-b]pyridazin-2-yl)methyl]-N-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methyl]triazole-4-carboxamide?
1-[(8-aminoimidazo[1,2-b]pyridazin-2-yl)methyl]-N-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methyl]triazole-4-carboxamide has a molecular weight of 440.83 g/mol, XLogP of 1.32, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(8-aminoimidazo[1,2-b]pyridazin-2-yl)methyl]-N-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methyl]triazole-4-carboxamide is sourced from PubChem (CID 139488183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).