1-[(2R)-2-fluoro-4-[6-[[2-[4-[3-(2,2,2-trifluoroethoxy)cyclobutyl]oxy-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide

C25H28F4N8O4 — CID 118627224

IUPAC1-[(2R)-2-fluoro-4-[6-[[2-[4-[3-(2,2,2-trifluoroethoxy)cyclobutyl]oxy-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide
SMILESCNC(=O)c1cn(C[C@H](F)CCc2ccc(NC(=O)Cc3cc(OC4CC(OCC(F)(F)F)C4)ccn3)nn2)nn1
InChIInChI=1S/C25H28F4N8O4/c1-30-24(39)21-13-37(36-34-21)12-15(26)2-3-16-4-5-22(35-33-16)32-23(38)9-17-8-18(6-7-31-17)41-20-10-19(11-20)40-14-25(27,28)29/h4-8,13,15,19-20H,2-3,9-12,14H2,1H3,(H,30,39)(H,32,35,38)/t15-,19?,20?/m1/s1
InChIKeyCBRUFHWLRPJRLK-APMMTJHUSA-N
MW580.54 g/mol
LogP2.46
Rot. Bonds13

About 1-[(2R)-2-fluoro-4-[6-[[2-[4-[3-(2,2,2-trifluoroethoxy)cyclobutyl]oxy-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide

1-[(2R)-2-fluoro-4-[6-[[2-[4-[3-(2,2,2-trifluoroethoxy)cyclobutyl]oxy-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide (PubChem CID 118627224) has the molecular formula C25H28F4N8O4 and a molecular weight of 580.54 g/mol. Its IUPAC name is 1-[(2R)-2-fluoro-4-[6-[[2-[4-[3-(2,2,2-trifluoroethoxy)cyclobutyl]oxy-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide.

Molecular Properties

Compound Name1-[(2R)-2-fluoro-4-[6-[[2-[4-[3-(2,2,2-trifluoroethoxy)cyclobutyl]oxy-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide
PubChem CID118627224
Molecular FormulaC25H28F4N8O4
Molecular Weight580.54 g/mol
Exact Mass580.22
IUPAC Name1-[(2R)-2-fluoro-4-[6-[[2-[4-[3-(2,2,2-trifluoroethoxy)cyclobutyl]oxy-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide
SMILESCNC(=O)c1cn(C[C@H](F)CCc2ccc(NC(=O)Cc3cc(OC4CC(OCC(F)(F)F)C4)ccn3)nn2)nn1
InChIInChI=1S/C25H28F4N8O4/c1-30-24(39)21-13-37(36-34-21)12-15(26)2-3-16-4-5-22(35-33-16)32-23(38)9-17-8-18(6-7-31-17)41-20-10-19(11-20)40-14-25(27,28)29/h4-8,13,15,19-20H,2-3,9-12,14H2,1H3,(H,30,39)(H,32,35,38)/t15-,19?,20?/m1/s1
InChIKeyCBRUFHWLRPJRLK-APMMTJHUSA-N
XLogP2.46
TPSA146.04 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.54
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 1-[(2R)-2-fluoro-4-[6-[[2-[4-[3-(2,2,2-trifluoroethoxy)cyclobutyl]oxy-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide with MolForge

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Related Compounds

1-[(2R)-4-[6-[[2-[4-(3,3-difluorocyclobutyl)oxy-6-methylpyridin-2-yl]acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]-N-methyltriazole-4-carboxamide
CID 118627280
US10344025, Example 255
CID 118627264
1-(4-(6-(2-(4-cyclobutoxypyridin-2-yl)acetamido)pyridazin-3-yl)butyl)-N-methyl-1H-1,2,3-triazole-4-carboxamide
CID 118626788
US10344025, Example 192
CID 118626789
US10344025, Example 261
CID 118626792
US10344025, Example 272
CID 118626799
US10344025, Example 225
CID 118640350
US10344025, Example 169
CID 118640559
US10344025, Example 529
CID 118640647
IPN60090 dihydrochloride
CID 129244299
1-[(2R)-2-fluoro-4-[6-[[2-[4-[3-(trifluoromethoxy)phenyl]-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide;hydrochloride
CID 162675257
US10344025, Example 252
CID 118626785

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-fluoro-4-[6-[[2-[4-[3-(2,2,2-trifluoroethoxy)cyclobutyl]oxy-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide?
The IUPAC name of 1-[(2R)-2-fluoro-4-[6-[[2-[4-[3-(2,2,2-trifluoroethoxy)cyclobutyl]oxy-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide (CID 118627224) is 1-[(2R)-2-fluoro-4-[6-[[2-[4-[3-(2,2,2-trifluoroethoxy)cyclobutyl]oxy-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide.
What is the SMILES notation for 1-[(2R)-2-fluoro-4-[6-[[2-[4-[3-(2,2,2-trifluoroethoxy)cyclobutyl]oxy-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide?
The canonical SMILES for 1-[(2R)-2-fluoro-4-[6-[[2-[4-[3-(2,2,2-trifluoroethoxy)cyclobutyl]oxy-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide is CNC(=O)c1cn(C[C@H](F)CCc2ccc(NC(=O)Cc3cc(OC4CC(OCC(F)(F)F)C4)ccn3)nn2)nn1.
What is the InChIKey of 1-[(2R)-2-fluoro-4-[6-[[2-[4-[3-(2,2,2-trifluoroethoxy)cyclobutyl]oxy-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide?
The InChIKey is CBRUFHWLRPJRLK-APMMTJHUSA-N. The full InChI is InChI=1S/C25H28F4N8O4/c1-30-24(39)21-13-37(36-34-21)12-15(26)2-3-16-4-5-22(35-33-16)32-23(38)9-17-8-18(6-7-31-17)41-20-10-19(11-20)40-14-25(27,28)29/h4-8,13,15,19-20H,2-3,9-12,14H2,1H3,(H,30,39)(H,32,35,38)/t15-,19?,20?/m1/s1.
What are the key properties of 1-[(2R)-2-fluoro-4-[6-[[2-[4-[3-(2,2,2-trifluoroethoxy)cyclobutyl]oxy-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide?
1-[(2R)-2-fluoro-4-[6-[[2-[4-[3-(2,2,2-trifluoroethoxy)cyclobutyl]oxy-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide has a molecular weight of 580.54 g/mol, XLogP of 2.46, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-fluoro-4-[6-[[2-[4-[3-(2,2,2-trifluoroethoxy)cyclobutyl]oxy-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide is sourced from PubChem (CID 118627224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).