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

C18H13ClFN9O — CID 139488117

IUPACN-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methyl]-1-(imidazo[1,2-b]pyridazin-2-ylmethyl)triazole-4-carboxamide
SMILESO=C(NCc1ncn2ccc(Cl)c(F)c12)c1cn(Cc2cn3ncccc3n2)nn1
InChIInChI=1S/C18H13ClFN9O/c19-12-3-5-27-10-22-13(17(27)16(12)20)6-21-18(30)14-9-28(26-25-14)7-11-8-29-15(24-11)2-1-4-23-29/h1-5,8-10H,6-7H2,(H,21,30)
InChIKeyHWFRTGURAIEHHD-UHFFFAOYSA-N
MW425.82 g/mol
LogP1.74
Rot. Bonds5

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

N-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methyl]-1-(imidazo[1,2-b]pyridazin-2-ylmethyl)triazole-4-carboxamide (PubChem CID 139488117) has the molecular formula C18H13ClFN9O and a molecular weight of 425.82 g/mol. Its IUPAC name is N-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methyl]-1-(imidazo[1,2-b]pyridazin-2-ylmethyl)triazole-4-carboxamide.

Molecular Properties

Compound NameN-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methyl]-1-(imidazo[1,2-b]pyridazin-2-ylmethyl)triazole-4-carboxamide
PubChem CID139488117
Molecular FormulaC18H13ClFN9O
Molecular Weight425.82 g/mol
Exact Mass425.09
IUPAC NameN-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methyl]-1-(imidazo[1,2-b]pyridazin-2-ylmethyl)triazole-4-carboxamide
SMILESO=C(NCc1ncn2ccc(Cl)c(F)c12)c1cn(Cc2cn3ncccc3n2)nn1
InChIInChI=1S/C18H13ClFN9O/c19-12-3-5-27-10-22-13(17(27)16(12)20)6-21-18(30)14-9-28(26-25-14)7-11-8-29-15(24-11)2-1-4-23-29/h1-5,8-10H,6-7H2,(H,21,30)
InChIKeyHWFRTGURAIEHHD-UHFFFAOYSA-N
XLogP1.74
TPSA107.30 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.82
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methyl]-1-(imidazo[1,2-b]pyridazin-2-ylmethyl)triazole-4-carboxamide?
The IUPAC name of N-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methyl]-1-(imidazo[1,2-b]pyridazin-2-ylmethyl)triazole-4-carboxamide (CID 139488117) is N-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methyl]-1-(imidazo[1,2-b]pyridazin-2-ylmethyl)triazole-4-carboxamide.
What is the SMILES notation for N-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methyl]-1-(imidazo[1,2-b]pyridazin-2-ylmethyl)triazole-4-carboxamide?
The canonical SMILES for N-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methyl]-1-(imidazo[1,2-b]pyridazin-2-ylmethyl)triazole-4-carboxamide is O=C(NCc1ncn2ccc(Cl)c(F)c12)c1cn(Cc2cn3ncccc3n2)nn1.
What is the InChIKey of N-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methyl]-1-(imidazo[1,2-b]pyridazin-2-ylmethyl)triazole-4-carboxamide?
The InChIKey is HWFRTGURAIEHHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClFN9O/c19-12-3-5-27-10-22-13(17(27)16(12)20)6-21-18(30)14-9-28(26-25-14)7-11-8-29-15(24-11)2-1-4-23-29/h1-5,8-10H,6-7H2,(H,21,30).
What are the key properties of N-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methyl]-1-(imidazo[1,2-b]pyridazin-2-ylmethyl)triazole-4-carboxamide?
N-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methyl]-1-(imidazo[1,2-b]pyridazin-2-ylmethyl)triazole-4-carboxamide has a molecular weight of 425.82 g/mol, XLogP of 1.74, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methyl]-1-(imidazo[1,2-b]pyridazin-2-ylmethyl)triazole-4-carboxamide is sourced from PubChem (CID 139488117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).