1-[4-[6-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-N-(2-methoxyethyl)triazole-4-carboxamide;1-[4-[6-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-N-(pyridin-2-ylmethyl)triazole-4-carboxamide

C49H49F8N15O7 — CID 163654790

IUPAC1-[4-[6-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-N-(2-methoxyethyl)triazole-4-carboxamide;1-[4-[6-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-N-(pyridin-2-ylmethyl)triazole-4-carboxamide
SMILESCOCCNC(=O)c1cn(CCCCc2ccc(NC(=O)Cc3cc(OC(F)(F)F)ccc3F)nn2)nn1.O=C(Cc1cc(OC(F)(F)F)ccc1F)Nc1ccc(CCCCn2cc(C(=O)NCc3ccccn3)nn2)nn1
InChIInChI=1S/C26H24F4N8O3.C23H25F4N7O4/c27-21-9-8-20(41-26(28,29)30)13-17(21)14-24(39)33-23-10-7-18(34-36-23)5-2-4-12-38-16-22(35-37-38)25(40)32-15-19-6-1-3-11-31-19;1-37-11-9-28-22(36)19-14-34(33-31-19)10-3-2-4-16-5-8-20(32-30-16)29-21(35)13-15-12-17(6-7-18(15)24)38-23(25,26)27/h1,3,6-11,13,16H,2,4-5,12,14-15H2,(H,32,40)(H,33,36,39);5-8,12,14H,2-4,9-11,13H2,1H3,(H,28,36)(H,29,32,35)
InChIKeyIPGPDHJNCJCRKK-UHFFFAOYSA-N
MW1112.01 g/mol
LogP6.32
Rot. Bonds25

About 1-[4-[6-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-N-(2-methoxyethyl)triazole-4-carboxamide;1-[4-[6-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-N-(pyridin-2-ylmethyl)triazole-4-carboxamide

1-[4-[6-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-N-(2-methoxyethyl)triazole-4-carboxamide;1-[4-[6-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-N-(pyridin-2-ylmethyl)triazole-4-carboxamide (PubChem CID 163654790) has the molecular formula C49H49F8N15O7 and a molecular weight of 1112.01 g/mol. Its IUPAC name is 1-[4-[6-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-N-(2-methoxyethyl)triazole-4-carboxamide;1-[4-[6-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-N-(pyridin-2-ylmethyl)triazole-4-carboxamide.

Molecular Properties

Compound Name1-[4-[6-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-N-(2-methoxyethyl)triazole-4-carboxamide;1-[4-[6-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-N-(pyridin-2-ylmethyl)triazole-4-carboxamide
PubChem CID163654790
Molecular FormulaC49H49F8N15O7
Molecular Weight1112.01 g/mol
Exact Mass1111.38
IUPAC Name1-[4-[6-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-N-(2-methoxyethyl)triazole-4-carboxamide;1-[4-[6-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-N-(pyridin-2-ylmethyl)triazole-4-carboxamide
SMILESCOCCNC(=O)c1cn(CCCCc2ccc(NC(=O)Cc3cc(OC(F)(F)F)ccc3F)nn2)nn1.O=C(Cc1cc(OC(F)(F)F)ccc1F)Nc1ccc(CCCCn2cc(C(=O)NCc3ccccn3)nn2)nn1
InChIInChI=1S/C26H24F4N8O3.C23H25F4N7O4/c27-21-9-8-20(41-26(28,29)30)13-17(21)14-24(39)33-23-10-7-18(34-36-23)5-2-4-12-38-16-22(35-37-38)25(40)32-15-19-6-1-3-11-31-19;1-37-11-9-28-22(36)19-14-34(33-31-19)10-3-2-4-16-5-8-20(32-30-16)29-21(35)13-15-12-17(6-7-18(15)24)38-23(25,26)27/h1,3,6-11,13,16H,2,4-5,12,14-15H2,(H,32,40)(H,33,36,39);5-8,12,14H,2-4,9-11,13H2,1H3,(H,28,36)(H,29,32,35)
InChIKeyIPGPDHJNCJCRKK-UHFFFAOYSA-N
XLogP6.32
TPSA269.96 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds25
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001112.01
LogP ≤ 56.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-[4-[6-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-N-(2-methoxyethyl)triazole-4-carboxamide;1-[4-[6-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-N-(pyridin-2-ylmethyl)triazole-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-N-(2-methoxyethyl)triazole-4-carboxamide;1-[4-[6-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-N-(pyridin-2-ylmethyl)triazole-4-carboxamide?
The IUPAC name of 1-[4-[6-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-N-(2-methoxyethyl)triazole-4-carboxamide;1-[4-[6-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-N-(pyridin-2-ylmethyl)triazole-4-carboxamide (CID 163654790) is 1-[4-[6-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-N-(2-methoxyethyl)triazole-4-carboxamide;1-[4-[6-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-N-(pyridin-2-ylmethyl)triazole-4-carboxamide.
What is the SMILES notation for 1-[4-[6-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-N-(2-methoxyethyl)triazole-4-carboxamide;1-[4-[6-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-N-(pyridin-2-ylmethyl)triazole-4-carboxamide?
The canonical SMILES for 1-[4-[6-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-N-(2-methoxyethyl)triazole-4-carboxamide;1-[4-[6-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-N-(pyridin-2-ylmethyl)triazole-4-carboxamide is COCCNC(=O)c1cn(CCCCc2ccc(NC(=O)Cc3cc(OC(F)(F)F)ccc3F)nn2)nn1.O=C(Cc1cc(OC(F)(F)F)ccc1F)Nc1ccc(CCCCn2cc(C(=O)NCc3ccccn3)nn2)nn1.
What is the InChIKey of 1-[4-[6-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-N-(2-methoxyethyl)triazole-4-carboxamide;1-[4-[6-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-N-(pyridin-2-ylmethyl)triazole-4-carboxamide?
The InChIKey is IPGPDHJNCJCRKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F4N8O3.C23H25F4N7O4/c27-21-9-8-20(41-26(28,29)30)13-17(21)14-24(39)33-23-10-7-18(34-36-23)5-2-4-12-38-16-22(35-37-38)25(40)32-15-19-6-1-3-11-31-19;1-37-11-9-28-22(36)19-14-34(33-31-19)10-3-2-4-16-5-8-20(32-30-16)29-21(35)13-15-12-17(6-7-18(15)24)38-23(25,26)27/h1,3,6-11,13,16H,2,4-5,12,14-15H2,(H,32,40)(H,33,36,39);5-8,12,14H,2-4,9-11,13H2,1H3,(H,28,36)(H,29,32,35).
What are the key properties of 1-[4-[6-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-N-(2-methoxyethyl)triazole-4-carboxamide;1-[4-[6-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-N-(pyridin-2-ylmethyl)triazole-4-carboxamide?
1-[4-[6-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-N-(2-methoxyethyl)triazole-4-carboxamide;1-[4-[6-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-N-(pyridin-2-ylmethyl)triazole-4-carboxamide has a molecular weight of 1112.01 g/mol, XLogP of 6.32, 25 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-N-(2-methoxyethyl)triazole-4-carboxamide;1-[4-[6-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-N-(pyridin-2-ylmethyl)triazole-4-carboxamide is sourced from PubChem (CID 163654790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).