1-[3-(benzylamino)-1-[6-(2,5-difluoro-4-methoxyphenyl)-4-(hydroxymethyl)pyridazin-3-yl]piperidin-3-yl]-2,2-difluoroethanol;ethane

C28H34F4N4O3 — CID 170601214

IUPAC1-[3-(benzylamino)-1-[6-(2,5-difluoro-4-methoxyphenyl)-4-(hydroxymethyl)pyridazin-3-yl]piperidin-3-yl]-2,2-difluoroethanol;ethane
SMILESCC.COc1cc(F)c(-c2cc(CO)c(N3CCCC(NCc4ccccc4)(C(O)C(F)F)C3)nn2)cc1F
InChIInChI=1S/C26H28F4N4O3.C2H6/c1-37-22-12-19(27)18(11-20(22)28)21-10-17(14-35)25(33-32-21)34-9-5-8-26(15-34,23(36)24(29)30)31-13-16-6-3-2-4-7-16;1-2/h2-4,6-7,10-12,23-24,31,35-36H,5,8-9,13-15H2,1H3;1-2H3
InChIKeyXPXURQGDJQDOJK-UHFFFAOYSA-N
MW550.60 g/mol
LogP4.70
Rot. Bonds9

About 1-[3-(benzylamino)-1-[6-(2,5-difluoro-4-methoxyphenyl)-4-(hydroxymethyl)pyridazin-3-yl]piperidin-3-yl]-2,2-difluoroethanol;ethane

1-[3-(benzylamino)-1-[6-(2,5-difluoro-4-methoxyphenyl)-4-(hydroxymethyl)pyridazin-3-yl]piperidin-3-yl]-2,2-difluoroethanol;ethane (PubChem CID 170601214) has the molecular formula C28H34F4N4O3 and a molecular weight of 550.60 g/mol. Its IUPAC name is 1-[3-(benzylamino)-1-[6-(2,5-difluoro-4-methoxyphenyl)-4-(hydroxymethyl)pyridazin-3-yl]piperidin-3-yl]-2,2-difluoroethanol;ethane.

Molecular Properties

Compound Name1-[3-(benzylamino)-1-[6-(2,5-difluoro-4-methoxyphenyl)-4-(hydroxymethyl)pyridazin-3-yl]piperidin-3-yl]-2,2-difluoroethanol;ethane
PubChem CID170601214
Molecular FormulaC28H34F4N4O3
Molecular Weight550.60 g/mol
Exact Mass550.26
IUPAC Name1-[3-(benzylamino)-1-[6-(2,5-difluoro-4-methoxyphenyl)-4-(hydroxymethyl)pyridazin-3-yl]piperidin-3-yl]-2,2-difluoroethanol;ethane
SMILESCC.COc1cc(F)c(-c2cc(CO)c(N3CCCC(NCc4ccccc4)(C(O)C(F)F)C3)nn2)cc1F
InChIInChI=1S/C26H28F4N4O3.C2H6/c1-37-22-12-19(27)18(11-20(22)28)21-10-17(14-35)25(33-32-21)34-9-5-8-26(15-34,23(36)24(29)30)31-13-16-6-3-2-4-7-16;1-2/h2-4,6-7,10-12,23-24,31,35-36H,5,8-9,13-15H2,1H3;1-2H3
InChIKeyXPXURQGDJQDOJK-UHFFFAOYSA-N
XLogP4.70
TPSA90.74 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.60
LogP ≤ 54.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(benzylamino)-1-[6-(2,5-difluoro-4-methoxyphenyl)-4-(hydroxymethyl)pyridazin-3-yl]piperidin-3-yl]-2,2-difluoroethanol;ethane?
The IUPAC name of 1-[3-(benzylamino)-1-[6-(2,5-difluoro-4-methoxyphenyl)-4-(hydroxymethyl)pyridazin-3-yl]piperidin-3-yl]-2,2-difluoroethanol;ethane (CID 170601214) is 1-[3-(benzylamino)-1-[6-(2,5-difluoro-4-methoxyphenyl)-4-(hydroxymethyl)pyridazin-3-yl]piperidin-3-yl]-2,2-difluoroethanol;ethane.
What is the SMILES notation for 1-[3-(benzylamino)-1-[6-(2,5-difluoro-4-methoxyphenyl)-4-(hydroxymethyl)pyridazin-3-yl]piperidin-3-yl]-2,2-difluoroethanol;ethane?
The canonical SMILES for 1-[3-(benzylamino)-1-[6-(2,5-difluoro-4-methoxyphenyl)-4-(hydroxymethyl)pyridazin-3-yl]piperidin-3-yl]-2,2-difluoroethanol;ethane is CC.COc1cc(F)c(-c2cc(CO)c(N3CCCC(NCc4ccccc4)(C(O)C(F)F)C3)nn2)cc1F.
What is the InChIKey of 1-[3-(benzylamino)-1-[6-(2,5-difluoro-4-methoxyphenyl)-4-(hydroxymethyl)pyridazin-3-yl]piperidin-3-yl]-2,2-difluoroethanol;ethane?
The InChIKey is XPXURQGDJQDOJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F4N4O3.C2H6/c1-37-22-12-19(27)18(11-20(22)28)21-10-17(14-35)25(33-32-21)34-9-5-8-26(15-34,23(36)24(29)30)31-13-16-6-3-2-4-7-16;1-2/h2-4,6-7,10-12,23-24,31,35-36H,5,8-9,13-15H2,1H3;1-2H3.
What are the key properties of 1-[3-(benzylamino)-1-[6-(2,5-difluoro-4-methoxyphenyl)-4-(hydroxymethyl)pyridazin-3-yl]piperidin-3-yl]-2,2-difluoroethanol;ethane?
1-[3-(benzylamino)-1-[6-(2,5-difluoro-4-methoxyphenyl)-4-(hydroxymethyl)pyridazin-3-yl]piperidin-3-yl]-2,2-difluoroethanol;ethane has a molecular weight of 550.60 g/mol, XLogP of 4.70, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(benzylamino)-1-[6-(2,5-difluoro-4-methoxyphenyl)-4-(hydroxymethyl)pyridazin-3-yl]piperidin-3-yl]-2,2-difluoroethanol;ethane is sourced from PubChem (CID 170601214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).