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

C26H22F5N5OS — CID 66691524

IUPACN-cyclopropyl-4-[6-(2,3-difluorophenyl)sulfanyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide
SMILESCc1cc(-c2cnc3c(NCCC(F)(F)F)cc(Sc4cccc(F)c4F)nn23)ccc1C(=O)NC1CC1
InChIInChI=1S/C26H22F5N5OS/c1-14-11-15(5-8-17(14)25(37)34-16-6-7-16)20-13-33-24-19(32-10-9-26(29,30)31)12-22(35-36(20)24)38-21-4-2-3-18(27)23(21)28/h2-5,8,11-13,16,32H,6-7,9-10H2,1H3,(H,34,37)
InChIKeyZTOKZZGJCXDBRP-UHFFFAOYSA-N
MW547.55 g/mol
LogP6.39
Rot. Bonds8

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

N-cyclopropyl-4-[6-(2,3-difluorophenyl)sulfanyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide (PubChem CID 66691524) has the molecular formula C26H22F5N5OS and a molecular weight of 547.55 g/mol. Its IUPAC name is N-cyclopropyl-4-[6-(2,3-difluorophenyl)sulfanyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide.

Molecular Properties

Compound NameN-cyclopropyl-4-[6-(2,3-difluorophenyl)sulfanyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide
PubChem CID66691524
Molecular FormulaC26H22F5N5OS
Molecular Weight547.55 g/mol
Exact Mass547.15
IUPAC NameN-cyclopropyl-4-[6-(2,3-difluorophenyl)sulfanyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide
SMILESCc1cc(-c2cnc3c(NCCC(F)(F)F)cc(Sc4cccc(F)c4F)nn23)ccc1C(=O)NC1CC1
InChIInChI=1S/C26H22F5N5OS/c1-14-11-15(5-8-17(14)25(37)34-16-6-7-16)20-13-33-24-19(32-10-9-26(29,30)31)12-22(35-36(20)24)38-21-4-2-3-18(27)23(21)28/h2-5,8,11-13,16,32H,6-7,9-10H2,1H3,(H,34,37)
InChIKeyZTOKZZGJCXDBRP-UHFFFAOYSA-N
XLogP6.39
TPSA71.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.55
LogP ≤ 56.39
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-(2,3-difluorophenyl)sulfanyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide?
The IUPAC name of N-cyclopropyl-4-[6-(2,3-difluorophenyl)sulfanyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide (CID 66691524) is N-cyclopropyl-4-[6-(2,3-difluorophenyl)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-(2,3-difluorophenyl)sulfanyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide?
The canonical SMILES for N-cyclopropyl-4-[6-(2,3-difluorophenyl)sulfanyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide is Cc1cc(-c2cnc3c(NCCC(F)(F)F)cc(Sc4cccc(F)c4F)nn23)ccc1C(=O)NC1CC1.
What is the InChIKey of N-cyclopropyl-4-[6-(2,3-difluorophenyl)sulfanyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide?
The InChIKey is ZTOKZZGJCXDBRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F5N5OS/c1-14-11-15(5-8-17(14)25(37)34-16-6-7-16)20-13-33-24-19(32-10-9-26(29,30)31)12-22(35-36(20)24)38-21-4-2-3-18(27)23(21)28/h2-5,8,11-13,16,32H,6-7,9-10H2,1H3,(H,34,37).
What are the key properties of N-cyclopropyl-4-[6-(2,3-difluorophenyl)sulfanyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide?
N-cyclopropyl-4-[6-(2,3-difluorophenyl)sulfanyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide has a molecular weight of 547.55 g/mol, XLogP of 6.39, 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-(2,3-difluorophenyl)sulfanyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide is sourced from PubChem (CID 66691524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).