N-cyclopropyl-4-[6-[(3-fluoro-2-hydroxyphenyl)-(hydroxymethyl)-methyl-λ4-sulfanyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide

C28H29F4N5O3S — CID 144564001

IUPACN-cyclopropyl-4-[6-[(3-fluoro-2-hydroxyphenyl)-(hydroxymethyl)-methyl-λ4-sulfanyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide
SMILESCc1cc(-c2cnc3c(NCCC(F)(F)F)cc(S(C)(CO)c4cccc(F)c4O)nn23)ccc1C(=O)NC1CC1
InChIInChI=1S/C28H29F4N5O3S/c1-16-12-17(6-9-19(16)27(40)35-18-7-8-18)22-14-34-26-21(33-11-10-28(30,31)32)13-24(36-37(22)26)41(2,15-38)23-5-3-4-20(29)25(23)39/h3-6,9,12-14,18,33,38-39H,7-8,10-11,15H2,1-2H3,(H,35,40)
InChIKeyBVVABKWAQCBWMI-UHFFFAOYSA-N
MW591.63 g/mol
LogP5.61
Rot. Bonds9

About N-cyclopropyl-4-[6-[(3-fluoro-2-hydroxyphenyl)-(hydroxymethyl)-methyl-λ4-sulfanyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide

N-cyclopropyl-4-[6-[(3-fluoro-2-hydroxyphenyl)-(hydroxymethyl)-methyl-λ4-sulfanyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide (PubChem CID 144564001) has the molecular formula C28H29F4N5O3S and a molecular weight of 591.63 g/mol. Its IUPAC name is N-cyclopropyl-4-[6-[(3-fluoro-2-hydroxyphenyl)-(hydroxymethyl)-methyl-λ4-sulfanyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide.

Molecular Properties

Compound NameN-cyclopropyl-4-[6-[(3-fluoro-2-hydroxyphenyl)-(hydroxymethyl)-methyl-λ4-sulfanyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide
PubChem CID144564001
Molecular FormulaC28H29F4N5O3S
Molecular Weight591.63 g/mol
Exact Mass591.19
IUPAC NameN-cyclopropyl-4-[6-[(3-fluoro-2-hydroxyphenyl)-(hydroxymethyl)-methyl-λ4-sulfanyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide
SMILESCc1cc(-c2cnc3c(NCCC(F)(F)F)cc(S(C)(CO)c4cccc(F)c4O)nn23)ccc1C(=O)NC1CC1
InChIInChI=1S/C28H29F4N5O3S/c1-16-12-17(6-9-19(16)27(40)35-18-7-8-18)22-14-34-26-21(33-11-10-28(30,31)32)13-24(36-37(22)26)41(2,15-38)23-5-3-4-20(29)25(23)39/h3-6,9,12-14,18,33,38-39H,7-8,10-11,15H2,1-2H3,(H,35,40)
InChIKeyBVVABKWAQCBWMI-UHFFFAOYSA-N
XLogP5.61
TPSA111.78 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.63
LogP ≤ 55.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

N-cyclopropyl-4-[6-[difluoro-(4-methoxyphenyl)methyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide
CID 71735440
N-cyclopropyl-4-{6-[1-(5-fluoro-2-hydroxyphenyl)cyclopropyl]-8-[(3,3,3-trifluoropropyl)amino]imidazo[1,2-b]pyridazin-3-yl}-2-methylbenzamide
CID 71735602
N-Cyclopropyl-4-{6-[1-(3-fluoro-4-methoxyphenyl)ethenyl]-8-[(3, 3,3-trifluoropropyl)amino]imidazo[1, 2-b]pyridazin-3-yl}-2-methylbenzamide
CID 71737355
N-cyclopropyl-4-[6-[1-(3-fluoro-2-hydroxyphenyl)-1-hydroxyethyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide
CID 71737500
N-cyclopropyl-4-[6-[1-(4-methoxyphenyl)ethenyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide
CID 71735274
N-cyclopropyl-4-[6-[(2,5-difluorophenyl)-hydroxymethyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide
CID 71735275
N-cyclopropyl-4-{6-[1-(5-fluoro-2-hydroxyphenyl)ethenyl]-8-[(3,3,3-trifluoropropyl)amino]imidazo[1, 2-b]pyridazin-3-yl}-2-methylbenzamide
CID 71735601
N-cyclopropyl-4-[6-[difluoro-(3-fluoro-4-methoxyphenyl)methyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide
CID 71737356
(RS)-N-Cyclopropyl-4-{6-[(3-fluoro-2-hydroxyphenyl)(hydroxy)methyl]-8-[(3,3,3-trifluoropropyl)amino]imidazo[1,2-b]pyridazin-3-yl}-2-methylbenzamide
CID 71737357
N-cyclopropyl-4-[6-(3,5-difluorophenyl)sulfanyl-8-[(2-hydroxy-2-methylpropyl)amino]imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide
CID 56928487
N-cyclopropyl-4-[6-(4-fluoro-2-methylphenyl)sulfanyl-8-[(2-hydroxy-2-methylpropyl)amino]imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide
CID 56928488
4-[6-cyclohexylsulfanyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-N-cyclopropyl-2-methylbenzamide
CID 56928700

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-4-[6-[(3-fluoro-2-hydroxyphenyl)-(hydroxymethyl)-methyl-λ4-sulfanyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide?
The IUPAC name of N-cyclopropyl-4-[6-[(3-fluoro-2-hydroxyphenyl)-(hydroxymethyl)-methyl-λ4-sulfanyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide (CID 144564001) is N-cyclopropyl-4-[6-[(3-fluoro-2-hydroxyphenyl)-(hydroxymethyl)-methyl-λ4-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-[(3-fluoro-2-hydroxyphenyl)-(hydroxymethyl)-methyl-λ4-sulfanyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide?
The canonical SMILES for N-cyclopropyl-4-[6-[(3-fluoro-2-hydroxyphenyl)-(hydroxymethyl)-methyl-λ4-sulfanyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide is Cc1cc(-c2cnc3c(NCCC(F)(F)F)cc(S(C)(CO)c4cccc(F)c4O)nn23)ccc1C(=O)NC1CC1.
What is the InChIKey of N-cyclopropyl-4-[6-[(3-fluoro-2-hydroxyphenyl)-(hydroxymethyl)-methyl-λ4-sulfanyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide?
The InChIKey is BVVABKWAQCBWMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F4N5O3S/c1-16-12-17(6-9-19(16)27(40)35-18-7-8-18)22-14-34-26-21(33-11-10-28(30,31)32)13-24(36-37(22)26)41(2,15-38)23-5-3-4-20(29)25(23)39/h3-6,9,12-14,18,33,38-39H,7-8,10-11,15H2,1-2H3,(H,35,40).
What are the key properties of N-cyclopropyl-4-[6-[(3-fluoro-2-hydroxyphenyl)-(hydroxymethyl)-methyl-λ4-sulfanyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide?
N-cyclopropyl-4-[6-[(3-fluoro-2-hydroxyphenyl)-(hydroxymethyl)-methyl-λ4-sulfanyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide has a molecular weight of 591.63 g/mol, XLogP of 5.61, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-4-[6-[(3-fluoro-2-hydroxyphenyl)-(hydroxymethyl)-methyl-λ4-sulfanyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide is sourced from PubChem (CID 144564001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).