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

C28H25F4N5O2 — CID 71735601

IUPACN-cyclopropyl-4-[6-[1-(5-fluoro-2-hydroxyphenyl)ethenyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide
SMILESC=C(c1cc(NCCC(F)(F)F)c2ncc(-c3ccc(C(=O)NC4CC4)c(C)c3)n2n1)c1cc(F)ccc1O
InChIInChI=1S/C28H25F4N5O2/c1-15-11-17(3-7-20(15)27(39)35-19-5-6-19)24-14-34-26-23(33-10-9-28(30,31)32)13-22(36-37(24)26)16(2)21-12-18(29)4-8-25(21)38/h3-4,7-8,11-14,19,33,38H,2,5-6,9-10H2,1H3,(H,35,39)
InChIKeyIARCVGSTOGKBTI-UHFFFAOYSA-N
MW539.53 g/mol
LogP5.87
Rot. Bonds8

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

N-cyclopropyl-4-[6-[1-(5-fluoro-2-hydroxyphenyl)ethenyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide (PubChem CID 71735601) has the molecular formula C28H25F4N5O2 and a molecular weight of 539.53 g/mol. Its IUPAC name is N-cyclopropyl-4-[6-[1-(5-fluoro-2-hydroxyphenyl)ethenyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide.

Molecular Properties

Compound NameN-cyclopropyl-4-[6-[1-(5-fluoro-2-hydroxyphenyl)ethenyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide
PubChem CID71735601
Molecular FormulaC28H25F4N5O2
Molecular Weight539.53 g/mol
Exact Mass539.19
IUPAC NameN-cyclopropyl-4-[6-[1-(5-fluoro-2-hydroxyphenyl)ethenyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide
SMILESC=C(c1cc(NCCC(F)(F)F)c2ncc(-c3ccc(C(=O)NC4CC4)c(C)c3)n2n1)c1cc(F)ccc1O
InChIInChI=1S/C28H25F4N5O2/c1-15-11-17(3-7-20(15)27(39)35-19-5-6-19)24-14-34-26-23(33-10-9-28(30,31)32)13-22(36-37(24)26)16(2)21-12-18(29)4-8-25(21)38/h3-4,7-8,11-14,19,33,38H,2,5-6,9-10H2,1H3,(H,35,39)
InChIKeyIARCVGSTOGKBTI-UHFFFAOYSA-N
XLogP5.87
TPSA91.55 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.53
LogP ≤ 55.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-4-[6-[1-(5-fluoro-2-hydroxyphenyl)ethenyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide?
The IUPAC name of N-cyclopropyl-4-[6-[1-(5-fluoro-2-hydroxyphenyl)ethenyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide (CID 71735601) is N-cyclopropyl-4-[6-[1-(5-fluoro-2-hydroxyphenyl)ethenyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide.
What is the SMILES notation for N-cyclopropyl-4-[6-[1-(5-fluoro-2-hydroxyphenyl)ethenyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide?
The canonical SMILES for N-cyclopropyl-4-[6-[1-(5-fluoro-2-hydroxyphenyl)ethenyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide is C=C(c1cc(NCCC(F)(F)F)c2ncc(-c3ccc(C(=O)NC4CC4)c(C)c3)n2n1)c1cc(F)ccc1O.
What is the InChIKey of N-cyclopropyl-4-[6-[1-(5-fluoro-2-hydroxyphenyl)ethenyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide?
The InChIKey is IARCVGSTOGKBTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F4N5O2/c1-15-11-17(3-7-20(15)27(39)35-19-5-6-19)24-14-34-26-23(33-10-9-28(30,31)32)13-22(36-37(24)26)16(2)21-12-18(29)4-8-25(21)38/h3-4,7-8,11-14,19,33,38H,2,5-6,9-10H2,1H3,(H,35,39).
What are the key properties of N-cyclopropyl-4-[6-[1-(5-fluoro-2-hydroxyphenyl)ethenyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide?
N-cyclopropyl-4-[6-[1-(5-fluoro-2-hydroxyphenyl)ethenyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide has a molecular weight of 539.53 g/mol, XLogP of 5.87, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-4-[6-[1-(5-fluoro-2-hydroxyphenyl)ethenyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide is sourced from PubChem (CID 71735601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).