N-cyclopropyl-2-methyl-4-[6-phenylsulfanyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]benzamide

C26H24F3N5OS — CID 66691244

IUPACN-cyclopropyl-2-methyl-4-[6-phenylsulfanyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]benzamide
SMILESCc1cc(-c2cnc3c(NCCC(F)(F)F)cc(Sc4ccccc4)nn23)ccc1C(=O)NC1CC1
InChIInChI=1S/C26H24F3N5OS/c1-16-13-17(7-10-20(16)25(35)32-18-8-9-18)22-15-31-24-21(30-12-11-26(27,28)29)14-23(33-34(22)24)36-19-5-3-2-4-6-19/h2-7,10,13-15,18,30H,8-9,11-12H2,1H3,(H,32,35)
InChIKeyRLBSJCXVCVKAOX-UHFFFAOYSA-N
MW511.57 g/mol
LogP6.11
Rot. Bonds8

About N-cyclopropyl-2-methyl-4-[6-phenylsulfanyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]benzamide

N-cyclopropyl-2-methyl-4-[6-phenylsulfanyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]benzamide (PubChem CID 66691244) has the molecular formula C26H24F3N5OS and a molecular weight of 511.57 g/mol. Its IUPAC name is N-cyclopropyl-2-methyl-4-[6-phenylsulfanyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]benzamide.

Molecular Properties

Compound NameN-cyclopropyl-2-methyl-4-[6-phenylsulfanyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]benzamide
PubChem CID66691244
Molecular FormulaC26H24F3N5OS
Molecular Weight511.57 g/mol
Exact Mass511.17
IUPAC NameN-cyclopropyl-2-methyl-4-[6-phenylsulfanyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]benzamide
SMILESCc1cc(-c2cnc3c(NCCC(F)(F)F)cc(Sc4ccccc4)nn23)ccc1C(=O)NC1CC1
InChIInChI=1S/C26H24F3N5OS/c1-16-13-17(7-10-20(16)25(35)32-18-8-9-18)22-15-31-24-21(30-12-11-26(27,28)29)14-23(33-34(22)24)36-19-5-3-2-4-6-19/h2-7,10,13-15,18,30H,8-9,11-12H2,1H3,(H,32,35)
InChIKeyRLBSJCXVCVKAOX-UHFFFAOYSA-N
XLogP6.11
TPSA71.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.57
LogP ≤ 56.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-2-methyl-4-[6-phenylsulfanyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]benzamide?
The IUPAC name of N-cyclopropyl-2-methyl-4-[6-phenylsulfanyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]benzamide (CID 66691244) is N-cyclopropyl-2-methyl-4-[6-phenylsulfanyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]benzamide.
What is the SMILES notation for N-cyclopropyl-2-methyl-4-[6-phenylsulfanyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]benzamide?
The canonical SMILES for N-cyclopropyl-2-methyl-4-[6-phenylsulfanyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]benzamide is Cc1cc(-c2cnc3c(NCCC(F)(F)F)cc(Sc4ccccc4)nn23)ccc1C(=O)NC1CC1.
What is the InChIKey of N-cyclopropyl-2-methyl-4-[6-phenylsulfanyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]benzamide?
The InChIKey is RLBSJCXVCVKAOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F3N5OS/c1-16-13-17(7-10-20(16)25(35)32-18-8-9-18)22-15-31-24-21(30-12-11-26(27,28)29)14-23(33-34(22)24)36-19-5-3-2-4-6-19/h2-7,10,13-15,18,30H,8-9,11-12H2,1H3,(H,32,35).
What are the key properties of N-cyclopropyl-2-methyl-4-[6-phenylsulfanyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]benzamide?
N-cyclopropyl-2-methyl-4-[6-phenylsulfanyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]benzamide has a molecular weight of 511.57 g/mol, XLogP of 6.11, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-2-methyl-4-[6-phenylsulfanyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]benzamide is sourced from PubChem (CID 66691244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).