N-[6-[2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]imidazo[1,2-b]pyridazin-2-yl]-1,3-benzothiazole-2-carboxamide

C27H16FN7OS — CID 118538918

IUPACN-[6-[2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]imidazo[1,2-b]pyridazin-2-yl]-1,3-benzothiazole-2-carboxamide
SMILESO=C(Nc1cn2nc(-c3c(-c4ccc(F)cc4)nc4ccccn34)ccc2n1)c1nc2ccccc2s1
InChIInChI=1S/C27H16FN7OS/c28-17-10-8-16(9-11-17)24-25(34-14-4-3-7-22(34)32-24)19-12-13-23-30-21(15-35(23)33-19)31-26(36)27-29-18-5-1-2-6-20(18)37-27/h1-15H,(H,31,36)
InChIKeyRWGOWCHGFZMPEL-UHFFFAOYSA-N
MW505.54 g/mol
LogP5.71
Rot. Bonds4

About N-[6-[2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]imidazo[1,2-b]pyridazin-2-yl]-1,3-benzothiazole-2-carboxamide

N-[6-[2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]imidazo[1,2-b]pyridazin-2-yl]-1,3-benzothiazole-2-carboxamide (PubChem CID 118538918) has the molecular formula C27H16FN7OS and a molecular weight of 505.54 g/mol. Its IUPAC name is N-[6-[2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]imidazo[1,2-b]pyridazin-2-yl]-1,3-benzothiazole-2-carboxamide.

Molecular Properties

Compound NameN-[6-[2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]imidazo[1,2-b]pyridazin-2-yl]-1,3-benzothiazole-2-carboxamide
PubChem CID118538918
Molecular FormulaC27H16FN7OS
Molecular Weight505.54 g/mol
Exact Mass505.11
IUPAC NameN-[6-[2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]imidazo[1,2-b]pyridazin-2-yl]-1,3-benzothiazole-2-carboxamide
SMILESO=C(Nc1cn2nc(-c3c(-c4ccc(F)cc4)nc4ccccn34)ccc2n1)c1nc2ccccc2s1
InChIInChI=1S/C27H16FN7OS/c28-17-10-8-16(9-11-17)24-25(34-14-4-3-7-22(34)32-24)19-12-13-23-30-21(15-35(23)33-19)31-26(36)27-29-18-5-1-2-6-20(18)37-27/h1-15H,(H,31,36)
InChIKeyRWGOWCHGFZMPEL-UHFFFAOYSA-N
XLogP5.71
TPSA89.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.54
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[6-[2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]imidazo[1,2-b]pyridazin-2-yl]-1,3-benzothiazole-2-carboxamide?
The IUPAC name of N-[6-[2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]imidazo[1,2-b]pyridazin-2-yl]-1,3-benzothiazole-2-carboxamide (CID 118538918) is N-[6-[2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]imidazo[1,2-b]pyridazin-2-yl]-1,3-benzothiazole-2-carboxamide.
What is the SMILES notation for N-[6-[2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]imidazo[1,2-b]pyridazin-2-yl]-1,3-benzothiazole-2-carboxamide?
The canonical SMILES for N-[6-[2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]imidazo[1,2-b]pyridazin-2-yl]-1,3-benzothiazole-2-carboxamide is O=C(Nc1cn2nc(-c3c(-c4ccc(F)cc4)nc4ccccn34)ccc2n1)c1nc2ccccc2s1.
What is the InChIKey of N-[6-[2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]imidazo[1,2-b]pyridazin-2-yl]-1,3-benzothiazole-2-carboxamide?
The InChIKey is RWGOWCHGFZMPEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H16FN7OS/c28-17-10-8-16(9-11-17)24-25(34-14-4-3-7-22(34)32-24)19-12-13-23-30-21(15-35(23)33-19)31-26(36)27-29-18-5-1-2-6-20(18)37-27/h1-15H,(H,31,36).
What are the key properties of N-[6-[2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]imidazo[1,2-b]pyridazin-2-yl]-1,3-benzothiazole-2-carboxamide?
N-[6-[2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]imidazo[1,2-b]pyridazin-2-yl]-1,3-benzothiazole-2-carboxamide has a molecular weight of 505.54 g/mol, XLogP of 5.71, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]imidazo[1,2-b]pyridazin-2-yl]-1,3-benzothiazole-2-carboxamide is sourced from PubChem (CID 118538918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).