N-[6-[(6-chloro-5-fluoro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]imidazo[1,2-b]pyridazin-2-yl]cyclopropanecarboxamide

C16H11ClFN7OS — CID 59233194

IUPACN-[6-[(6-chloro-5-fluoro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]imidazo[1,2-b]pyridazin-2-yl]cyclopropanecarboxamide
SMILESO=C(Nc1cn2nc(Sc3nnc4ccc(Cl)c(F)n34)ccc2n1)C1CC1
InChIInChI=1S/C16H11ClFN7OS/c17-9-3-4-12-21-22-16(25(12)14(9)18)27-13-6-5-11-19-10(7-24(11)23-13)20-15(26)8-1-2-8/h3-8H,1-2H2,(H,20,26)
InChIKeyMYAKSRFEFIKBFO-UHFFFAOYSA-N
MW403.83 g/mol
LogP3.06
Rot. Bonds4

About N-[6-[(6-chloro-5-fluoro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]imidazo[1,2-b]pyridazin-2-yl]cyclopropanecarboxamide

N-[6-[(6-chloro-5-fluoro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]imidazo[1,2-b]pyridazin-2-yl]cyclopropanecarboxamide (PubChem CID 59233194) has the molecular formula C16H11ClFN7OS and a molecular weight of 403.83 g/mol. Its IUPAC name is N-[6-[(6-chloro-5-fluoro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]imidazo[1,2-b]pyridazin-2-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[6-[(6-chloro-5-fluoro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]imidazo[1,2-b]pyridazin-2-yl]cyclopropanecarboxamide
PubChem CID59233194
Molecular FormulaC16H11ClFN7OS
Molecular Weight403.83 g/mol
Exact Mass403.04
IUPAC NameN-[6-[(6-chloro-5-fluoro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]imidazo[1,2-b]pyridazin-2-yl]cyclopropanecarboxamide
SMILESO=C(Nc1cn2nc(Sc3nnc4ccc(Cl)c(F)n34)ccc2n1)C1CC1
InChIInChI=1S/C16H11ClFN7OS/c17-9-3-4-12-21-22-16(25(12)14(9)18)27-13-6-5-11-19-10(7-24(11)23-13)20-15(26)8-1-2-8/h3-8H,1-2H2,(H,20,26)
InChIKeyMYAKSRFEFIKBFO-UHFFFAOYSA-N
XLogP3.06
TPSA89.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.83
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[6-[(6-chloro-5-fluoro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]imidazo[1,2-b]pyridazin-2-yl]cyclopropanecarboxamide?
The IUPAC name of N-[6-[(6-chloro-5-fluoro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]imidazo[1,2-b]pyridazin-2-yl]cyclopropanecarboxamide (CID 59233194) is N-[6-[(6-chloro-5-fluoro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]imidazo[1,2-b]pyridazin-2-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-[6-[(6-chloro-5-fluoro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]imidazo[1,2-b]pyridazin-2-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[6-[(6-chloro-5-fluoro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]imidazo[1,2-b]pyridazin-2-yl]cyclopropanecarboxamide is O=C(Nc1cn2nc(Sc3nnc4ccc(Cl)c(F)n34)ccc2n1)C1CC1.
What is the InChIKey of N-[6-[(6-chloro-5-fluoro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]imidazo[1,2-b]pyridazin-2-yl]cyclopropanecarboxamide?
The InChIKey is MYAKSRFEFIKBFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClFN7OS/c17-9-3-4-12-21-22-16(25(12)14(9)18)27-13-6-5-11-19-10(7-24(11)23-13)20-15(26)8-1-2-8/h3-8H,1-2H2,(H,20,26).
What are the key properties of N-[6-[(6-chloro-5-fluoro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]imidazo[1,2-b]pyridazin-2-yl]cyclopropanecarboxamide?
N-[6-[(6-chloro-5-fluoro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]imidazo[1,2-b]pyridazin-2-yl]cyclopropanecarboxamide has a molecular weight of 403.83 g/mol, XLogP of 3.06, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[(6-chloro-5-fluoro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]imidazo[1,2-b]pyridazin-2-yl]cyclopropanecarboxamide is sourced from PubChem (CID 59233194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).