N-[5-(6-ethoxy-5-morpholin-4-ylpyridazin-3-yl)-6-methyl-3-pyridinyl]-4-(hydroxymethyl)-3-(trifluoromethyl)benzamide

C25H26F3N5O4 — CID 90456859

IUPACN-[5-(6-ethoxy-5-morpholin-4-ylpyridazin-3-yl)-6-methyl-3-pyridinyl]-4-(hydroxymethyl)-3-(trifluoromethyl)benzamide
SMILESCCOc1nnc(-c2cc(NC(=O)c3ccc(CO)c(C(F)(F)F)c3)cnc2C)cc1N1CCOCC1
InChIInChI=1S/C25H26F3N5O4/c1-3-37-24-22(33-6-8-36-9-7-33)12-21(31-32-24)19-11-18(13-29-15(19)2)30-23(35)16-4-5-17(14-34)20(10-16)25(26,27)28/h4-5,10-13,34H,3,6-9,14H2,1-2H3,(H,30,35)
InChIKeyDKSXJUGWOSILKD-UHFFFAOYSA-N
MW517.51 g/mol
LogP3.85
Rot. Bonds7

About N-[5-(6-ethoxy-5-morpholin-4-ylpyridazin-3-yl)-6-methyl-3-pyridinyl]-4-(hydroxymethyl)-3-(trifluoromethyl)benzamide

N-[5-(6-ethoxy-5-morpholin-4-ylpyridazin-3-yl)-6-methyl-3-pyridinyl]-4-(hydroxymethyl)-3-(trifluoromethyl)benzamide (PubChem CID 90456859) has the molecular formula C25H26F3N5O4 and a molecular weight of 517.51 g/mol. Its IUPAC name is N-[5-(6-ethoxy-5-morpholin-4-ylpyridazin-3-yl)-6-methyl-3-pyridinyl]-4-(hydroxymethyl)-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[5-(6-ethoxy-5-morpholin-4-ylpyridazin-3-yl)-6-methyl-3-pyridinyl]-4-(hydroxymethyl)-3-(trifluoromethyl)benzamide
PubChem CID90456859
Molecular FormulaC25H26F3N5O4
Molecular Weight517.51 g/mol
Exact Mass517.19
IUPAC NameN-[5-(6-ethoxy-5-morpholin-4-ylpyridazin-3-yl)-6-methyl-3-pyridinyl]-4-(hydroxymethyl)-3-(trifluoromethyl)benzamide
SMILESCCOc1nnc(-c2cc(NC(=O)c3ccc(CO)c(C(F)(F)F)c3)cnc2C)cc1N1CCOCC1
InChIInChI=1S/C25H26F3N5O4/c1-3-37-24-22(33-6-8-36-9-7-33)12-21(31-32-24)19-11-18(13-29-15(19)2)30-23(35)16-4-5-17(14-34)20(10-16)25(26,27)28/h4-5,10-13,34H,3,6-9,14H2,1-2H3,(H,30,35)
InChIKeyDKSXJUGWOSILKD-UHFFFAOYSA-N
XLogP3.85
TPSA109.70 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.51
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[5-(6-ethoxy-5-morpholin-4-ylpyridazin-3-yl)-6-methyl-3-pyridinyl]-4-(hydroxymethyl)-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[5-(6-ethoxy-5-morpholin-4-ylpyridazin-3-yl)-6-methyl-3-pyridinyl]-4-(hydroxymethyl)-3-(trifluoromethyl)benzamide (CID 90456859) is N-[5-(6-ethoxy-5-morpholin-4-ylpyridazin-3-yl)-6-methyl-3-pyridinyl]-4-(hydroxymethyl)-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[5-(6-ethoxy-5-morpholin-4-ylpyridazin-3-yl)-6-methyl-3-pyridinyl]-4-(hydroxymethyl)-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[5-(6-ethoxy-5-morpholin-4-ylpyridazin-3-yl)-6-methyl-3-pyridinyl]-4-(hydroxymethyl)-3-(trifluoromethyl)benzamide is CCOc1nnc(-c2cc(NC(=O)c3ccc(CO)c(C(F)(F)F)c3)cnc2C)cc1N1CCOCC1.
What is the InChIKey of N-[5-(6-ethoxy-5-morpholin-4-ylpyridazin-3-yl)-6-methyl-3-pyridinyl]-4-(hydroxymethyl)-3-(trifluoromethyl)benzamide?
The InChIKey is DKSXJUGWOSILKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3N5O4/c1-3-37-24-22(33-6-8-36-9-7-33)12-21(31-32-24)19-11-18(13-29-15(19)2)30-23(35)16-4-5-17(14-34)20(10-16)25(26,27)28/h4-5,10-13,34H,3,6-9,14H2,1-2H3,(H,30,35).
What are the key properties of N-[5-(6-ethoxy-5-morpholin-4-ylpyridazin-3-yl)-6-methyl-3-pyridinyl]-4-(hydroxymethyl)-3-(trifluoromethyl)benzamide?
N-[5-(6-ethoxy-5-morpholin-4-ylpyridazin-3-yl)-6-methyl-3-pyridinyl]-4-(hydroxymethyl)-3-(trifluoromethyl)benzamide has a molecular weight of 517.51 g/mol, XLogP of 3.85, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(6-ethoxy-5-morpholin-4-ylpyridazin-3-yl)-6-methyl-3-pyridinyl]-4-(hydroxymethyl)-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 90456859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).