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

C27H25F4N5O3 — CID 71737357

IUPACN-cyclopropyl-4-[6-[(3-fluoro-2-hydroxyphenyl)-hydroxymethyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide
SMILESCc1cc(-c2cnc3c(NCCC(F)(F)F)cc(C(O)c4cccc(F)c4O)nn23)ccc1C(=O)NC1CC1
InChIInChI=1S/C27H25F4N5O3/c1-14-11-15(5-8-17(14)26(39)34-16-6-7-16)22-13-33-25-21(32-10-9-27(29,30)31)12-20(35-36(22)25)24(38)18-3-2-4-19(28)23(18)37/h2-5,8,11-13,16,24,32,37-38H,6-7,9-10H2,1H3,(H,34,39)
InChIKeyRJXCRDVWWPSBIH-UHFFFAOYSA-N
MW543.52 g/mol
LogP4.89
Rot. Bonds8

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

N-cyclopropyl-4-[6-[(3-fluoro-2-hydroxyphenyl)-hydroxymethyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide (PubChem CID 71737357) has the molecular formula C27H25F4N5O3 and a molecular weight of 543.52 g/mol. Its IUPAC name is N-cyclopropyl-4-[6-[(3-fluoro-2-hydroxyphenyl)-hydroxymethyl]-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]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide
PubChem CID71737357
Molecular FormulaC27H25F4N5O3
Molecular Weight543.52 g/mol
Exact Mass543.19
IUPAC NameN-cyclopropyl-4-[6-[(3-fluoro-2-hydroxyphenyl)-hydroxymethyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide
SMILESCc1cc(-c2cnc3c(NCCC(F)(F)F)cc(C(O)c4cccc(F)c4O)nn23)ccc1C(=O)NC1CC1
InChIInChI=1S/C27H25F4N5O3/c1-14-11-15(5-8-17(14)26(39)34-16-6-7-16)22-13-33-25-21(32-10-9-27(29,30)31)12-20(35-36(22)25)24(38)18-3-2-4-19(28)23(18)37/h2-5,8,11-13,16,24,32,37-38H,6-7,9-10H2,1H3,(H,34,39)
InChIKeyRJXCRDVWWPSBIH-UHFFFAOYSA-N
XLogP4.89
TPSA111.78 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.52
LogP ≤ 54.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-4-[6-[(3-fluoro-2-hydroxyphenyl)-hydroxymethyl]-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]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide (CID 71737357) is N-cyclopropyl-4-[6-[(3-fluoro-2-hydroxyphenyl)-hydroxymethyl]-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]-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]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide is Cc1cc(-c2cnc3c(NCCC(F)(F)F)cc(C(O)c4cccc(F)c4O)nn23)ccc1C(=O)NC1CC1.
What is the InChIKey of N-cyclopropyl-4-[6-[(3-fluoro-2-hydroxyphenyl)-hydroxymethyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide?
The InChIKey is RJXCRDVWWPSBIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F4N5O3/c1-14-11-15(5-8-17(14)26(39)34-16-6-7-16)22-13-33-25-21(32-10-9-27(29,30)31)12-20(35-36(22)25)24(38)18-3-2-4-19(28)23(18)37/h2-5,8,11-13,16,24,32,37-38H,6-7,9-10H2,1H3,(H,34,39).
What are the key properties of N-cyclopropyl-4-[6-[(3-fluoro-2-hydroxyphenyl)-hydroxymethyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide?
N-cyclopropyl-4-[6-[(3-fluoro-2-hydroxyphenyl)-hydroxymethyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide has a molecular weight of 543.52 g/mol, XLogP of 4.89, 8 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]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide is sourced from PubChem (CID 71737357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).