1-[(2R)-4-[6-[[2-[4-(3,3-difluorocyclobutyl)oxy-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]-N-methyltriazole-4-carboxamide

C23H25F3N8O3 — CID 118626799

IUPAC1-[(2R)-4-[6-[[2-[4-(3,3-difluorocyclobutyl)oxy-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]-N-methyltriazole-4-carboxamide
SMILESCNC(=O)c1cn(C[C@H](F)CCc2ccc(NC(=O)Cc3cc(OC4CC(F)(F)C4)ccn3)nn2)nn1
InChIInChI=1S/C23H25F3N8O3/c1-27-22(36)19-13-34(33-31-19)12-14(24)2-3-15-4-5-20(32-30-15)29-21(35)9-16-8-17(6-7-28-16)37-18-10-23(25,26)11-18/h4-8,13-14,18H,2-3,9-12H2,1H3,(H,27,36)(H,29,32,35)/t14-/m1/s1
InChIKeyKYYPZVRDPNETHK-CQSZACIVSA-N
MW518.50 g/mol
LogP2.15
Rot. Bonds11

About 1-[(2R)-4-[6-[[2-[4-(3,3-difluorocyclobutyl)oxy-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]-N-methyltriazole-4-carboxamide

1-[(2R)-4-[6-[[2-[4-(3,3-difluorocyclobutyl)oxy-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]-N-methyltriazole-4-carboxamide (PubChem CID 118626799) has the molecular formula C23H25F3N8O3 and a molecular weight of 518.50 g/mol. Its IUPAC name is 1-[(2R)-4-[6-[[2-[4-(3,3-difluorocyclobutyl)oxy-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]-N-methyltriazole-4-carboxamide.

Molecular Properties

Compound Name1-[(2R)-4-[6-[[2-[4-(3,3-difluorocyclobutyl)oxy-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]-N-methyltriazole-4-carboxamide
PubChem CID118626799
Molecular FormulaC23H25F3N8O3
Molecular Weight518.50 g/mol
Exact Mass518.20
IUPAC Name1-[(2R)-4-[6-[[2-[4-(3,3-difluorocyclobutyl)oxy-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]-N-methyltriazole-4-carboxamide
SMILESCNC(=O)c1cn(C[C@H](F)CCc2ccc(NC(=O)Cc3cc(OC4CC(F)(F)C4)ccn3)nn2)nn1
InChIInChI=1S/C23H25F3N8O3/c1-27-22(36)19-13-34(33-31-19)12-14(24)2-3-15-4-5-20(32-30-15)29-21(35)9-16-8-17(6-7-28-16)37-18-10-23(25,26)11-18/h4-8,13-14,18H,2-3,9-12H2,1H3,(H,27,36)(H,29,32,35)/t14-/m1/s1
InChIKeyKYYPZVRDPNETHK-CQSZACIVSA-N
XLogP2.15
TPSA136.81 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.50
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 1-[(2R)-4-[6-[[2-[4-(3,3-difluorocyclobutyl)oxy-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]-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 157
CID 118640266
US10344025, Example 225
CID 118640350
US10344025, Example 169
CID 118640559
US10344025, Example 526
CID 118640645
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

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-4-[6-[[2-[4-(3,3-difluorocyclobutyl)oxy-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]-N-methyltriazole-4-carboxamide?
The IUPAC name of 1-[(2R)-4-[6-[[2-[4-(3,3-difluorocyclobutyl)oxy-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]-N-methyltriazole-4-carboxamide (CID 118626799) is 1-[(2R)-4-[6-[[2-[4-(3,3-difluorocyclobutyl)oxy-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]-N-methyltriazole-4-carboxamide.
What is the SMILES notation for 1-[(2R)-4-[6-[[2-[4-(3,3-difluorocyclobutyl)oxy-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]-N-methyltriazole-4-carboxamide?
The canonical SMILES for 1-[(2R)-4-[6-[[2-[4-(3,3-difluorocyclobutyl)oxy-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]-N-methyltriazole-4-carboxamide is CNC(=O)c1cn(C[C@H](F)CCc2ccc(NC(=O)Cc3cc(OC4CC(F)(F)C4)ccn3)nn2)nn1.
What is the InChIKey of 1-[(2R)-4-[6-[[2-[4-(3,3-difluorocyclobutyl)oxy-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]-N-methyltriazole-4-carboxamide?
The InChIKey is KYYPZVRDPNETHK-CQSZACIVSA-N. The full InChI is InChI=1S/C23H25F3N8O3/c1-27-22(36)19-13-34(33-31-19)12-14(24)2-3-15-4-5-20(32-30-15)29-21(35)9-16-8-17(6-7-28-16)37-18-10-23(25,26)11-18/h4-8,13-14,18H,2-3,9-12H2,1H3,(H,27,36)(H,29,32,35)/t14-/m1/s1.
What are the key properties of 1-[(2R)-4-[6-[[2-[4-(3,3-difluorocyclobutyl)oxy-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]-N-methyltriazole-4-carboxamide?
1-[(2R)-4-[6-[[2-[4-(3,3-difluorocyclobutyl)oxy-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]-N-methyltriazole-4-carboxamide has a molecular weight of 518.50 g/mol, XLogP of 2.15, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-4-[6-[[2-[4-(3,3-difluorocyclobutyl)oxy-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]-N-methyltriazole-4-carboxamide is sourced from PubChem (CID 118626799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).