N-cyclopropyl-4-[6-(5-fluoro-2-methylphenyl)sulfanyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide

C27H25F4N5OS — CID 56929007

IUPACN-cyclopropyl-4-[6-(5-fluoro-2-methylphenyl)sulfanyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide
SMILESCc1ccc(F)cc1Sc1cc(NCCC(F)(F)F)c2ncc(-c3ccc(C(=O)NC4CC4)c(C)c3)n2n1
InChIInChI=1S/C27H25F4N5OS/c1-15-3-5-18(28)12-23(15)38-24-13-21(32-10-9-27(29,30)31)25-33-14-22(36(25)35-24)17-4-8-20(16(2)11-17)26(37)34-19-6-7-19/h3-5,8,11-14,19,32H,6-7,9-10H2,1-2H3,(H,34,37)
InChIKeySJOFAAWGHRDYPL-UHFFFAOYSA-N
MW543.59 g/mol
LogP6.56
Rot. Bonds8

About N-cyclopropyl-4-[6-(5-fluoro-2-methylphenyl)sulfanyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide

N-cyclopropyl-4-[6-(5-fluoro-2-methylphenyl)sulfanyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide (PubChem CID 56929007) has the molecular formula C27H25F4N5OS and a molecular weight of 543.59 g/mol. Its IUPAC name is N-cyclopropyl-4-[6-(5-fluoro-2-methylphenyl)sulfanyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide.

Molecular Properties

Compound NameN-cyclopropyl-4-[6-(5-fluoro-2-methylphenyl)sulfanyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide
PubChem CID56929007
Molecular FormulaC27H25F4N5OS
Molecular Weight543.59 g/mol
Exact Mass543.17
IUPAC NameN-cyclopropyl-4-[6-(5-fluoro-2-methylphenyl)sulfanyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide
SMILESCc1ccc(F)cc1Sc1cc(NCCC(F)(F)F)c2ncc(-c3ccc(C(=O)NC4CC4)c(C)c3)n2n1
InChIInChI=1S/C27H25F4N5OS/c1-15-3-5-18(28)12-23(15)38-24-13-21(32-10-9-27(29,30)31)25-33-14-22(36(25)35-24)17-4-8-20(16(2)11-17)26(37)34-19-6-7-19/h3-5,8,11-14,19,32H,6-7,9-10H2,1-2H3,(H,34,37)
InChIKeySJOFAAWGHRDYPL-UHFFFAOYSA-N
XLogP6.56
TPSA71.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.59
LogP ≤ 56.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-4-[6-(5-fluoro-2-methylphenyl)sulfanyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide?
The IUPAC name of N-cyclopropyl-4-[6-(5-fluoro-2-methylphenyl)sulfanyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide (CID 56929007) is N-cyclopropyl-4-[6-(5-fluoro-2-methylphenyl)sulfanyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide.
What is the SMILES notation for N-cyclopropyl-4-[6-(5-fluoro-2-methylphenyl)sulfanyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide?
The canonical SMILES for N-cyclopropyl-4-[6-(5-fluoro-2-methylphenyl)sulfanyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide is Cc1ccc(F)cc1Sc1cc(NCCC(F)(F)F)c2ncc(-c3ccc(C(=O)NC4CC4)c(C)c3)n2n1.
What is the InChIKey of N-cyclopropyl-4-[6-(5-fluoro-2-methylphenyl)sulfanyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide?
The InChIKey is SJOFAAWGHRDYPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F4N5OS/c1-15-3-5-18(28)12-23(15)38-24-13-21(32-10-9-27(29,30)31)25-33-14-22(36(25)35-24)17-4-8-20(16(2)11-17)26(37)34-19-6-7-19/h3-5,8,11-14,19,32H,6-7,9-10H2,1-2H3,(H,34,37).
What are the key properties of N-cyclopropyl-4-[6-(5-fluoro-2-methylphenyl)sulfanyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide?
N-cyclopropyl-4-[6-(5-fluoro-2-methylphenyl)sulfanyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide has a molecular weight of 543.59 g/mol, XLogP of 6.56, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-4-[6-(5-fluoro-2-methylphenyl)sulfanyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide is sourced from PubChem (CID 56929007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).