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

C27H23F6N5OS — CID 56928909

IUPACN-cyclopropyl-2-methyl-4-[6-[4-(trifluoromethyl)phenyl]sulfanyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]benzamide
SMILESCC1=C(C=CC(=C1)C2=CN=C3N2N=C(C=C3NCCC(F)(F)F)SC4=CC=C(C=C4)C(F)(F)F)C(=O)NC5CC5
InChIInChI=1S/C27H23F6N5OS/c1-15-12-16(2-9-20(15)25(39)36-18-5-6-18)22-14-35-24-21(34-11-10-26(28,29)30)13-23(37-38(22)24)40-19-7-3-17(4-8-19)27(31,32)33/h2-4,7-9,12-14,18,34H,5-6,10-11H2,1H3,(H,36,39)
InChIKeyNCYCTKIJPPGLBI-UHFFFAOYSA-N
MW579.60 g/mol
LogP6.90
Rot. Bonds8

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

N-cyclopropyl-2-methyl-4-[6-[4-(trifluoromethyl)phenyl]sulfanyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]benzamide (PubChem CID 56928909) has the molecular formula C27H23F6N5OS and a molecular weight of 579.60 g/mol. Its IUPAC name is N-cyclopropyl-2-methyl-4-[6-[4-(trifluoromethyl)phenyl]sulfanyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]benzamide.

Molecular Properties

Compound NameN-cyclopropyl-2-methyl-4-[6-[4-(trifluoromethyl)phenyl]sulfanyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]benzamide
PubChem CID56928909
Molecular FormulaC27H23F6N5OS
Molecular Weight579.60 g/mol
Exact Mass579.15
IUPAC NameN-cyclopropyl-2-methyl-4-[6-[4-(trifluoromethyl)phenyl]sulfanyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]benzamide
SMILESCC1=C(C=CC(=C1)C2=CN=C3N2N=C(C=C3NCCC(F)(F)F)SC4=CC=C(C=C4)C(F)(F)F)C(=O)NC5CC5
InChIInChI=1S/C27H23F6N5OS/c1-15-12-16(2-9-20(15)25(39)36-18-5-6-18)22-14-35-24-21(34-11-10-26(28,29)30)13-23(37-38(22)24)40-19-7-3-17(4-8-19)27(31,32)33/h2-4,7-9,12-14,18,34H,5-6,10-11H2,1H3,(H,36,39)
InChIKeyNCYCTKIJPPGLBI-UHFFFAOYSA-N
XLogP6.90
TPSA96.60 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms40
Complexity865

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500579.60
LogP ≤ 56.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-2-methyl-4-[6-[4-(trifluoromethyl)phenyl]sulfanyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]benzamide?
The IUPAC name of N-cyclopropyl-2-methyl-4-[6-[4-(trifluoromethyl)phenyl]sulfanyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]benzamide (CID 56928909) is N-cyclopropyl-2-methyl-4-[6-[4-(trifluoromethyl)phenyl]sulfanyl-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-[4-(trifluoromethyl)phenyl]sulfanyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]benzamide?
The canonical SMILES for N-cyclopropyl-2-methyl-4-[6-[4-(trifluoromethyl)phenyl]sulfanyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]benzamide is CC1=C(C=CC(=C1)C2=CN=C3N2N=C(C=C3NCCC(F)(F)F)SC4=CC=C(C=C4)C(F)(F)F)C(=O)NC5CC5.
What is the InChIKey of N-cyclopropyl-2-methyl-4-[6-[4-(trifluoromethyl)phenyl]sulfanyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]benzamide?
The InChIKey is NCYCTKIJPPGLBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F6N5OS/c1-15-12-16(2-9-20(15)25(39)36-18-5-6-18)22-14-35-24-21(34-11-10-26(28,29)30)13-23(37-38(22)24)40-19-7-3-17(4-8-19)27(31,32)33/h2-4,7-9,12-14,18,34H,5-6,10-11H2,1H3,(H,36,39).
What are the key properties of N-cyclopropyl-2-methyl-4-[6-[4-(trifluoromethyl)phenyl]sulfanyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]benzamide?
N-cyclopropyl-2-methyl-4-[6-[4-(trifluoromethyl)phenyl]sulfanyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]benzamide has a molecular weight of 579.60 g/mol, XLogP of 6.90, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-2-methyl-4-[6-[4-(trifluoromethyl)phenyl]sulfanyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]benzamide is sourced from PubChem (CID 56928909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).