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

C21H22F4N8O3 — CID 118627208

IUPAC1-[2-fluoro-4-[6-[[2-[4-(2,2,2-trifluoroethoxy)-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide
SMILESCNC(=O)c1cn(CC(F)CCc2ccc(NC(=O)Cc3cc(OCC(F)(F)F)ccn3)nn2)nn1
InChIInChI=1S/C21H22F4N8O3/c1-26-20(35)17-11-33(32-30-17)10-13(22)2-3-14-4-5-18(31-29-14)28-19(34)9-15-8-16(6-7-27-15)36-12-21(23,24)25/h4-8,11,13H,2-3,9-10,12H2,1H3,(H,26,35)(H,28,31,34)
InChIKeyUXCMYZOTRDVJJU-UHFFFAOYSA-N
MW510.45 g/mol
LogP1.92
Rot. Bonds11

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

1-[2-fluoro-4-[6-[[2-[4-(2,2,2-trifluoroethoxy)-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide (PubChem CID 118627208) has the molecular formula C21H22F4N8O3 and a molecular weight of 510.45 g/mol. Its IUPAC name is 1-[2-fluoro-4-[6-[[2-[4-(2,2,2-trifluoroethoxy)-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide.

Molecular Properties

Compound Name1-[2-fluoro-4-[6-[[2-[4-(2,2,2-trifluoroethoxy)-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide
PubChem CID118627208
Molecular FormulaC21H22F4N8O3
Molecular Weight510.45 g/mol
Exact Mass510.18
IUPAC Name1-[2-fluoro-4-[6-[[2-[4-(2,2,2-trifluoroethoxy)-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide
SMILESCNC(=O)c1cn(CC(F)CCc2ccc(NC(=O)Cc3cc(OCC(F)(F)F)ccn3)nn2)nn1
InChIInChI=1S/C21H22F4N8O3/c1-26-20(35)17-11-33(32-30-17)10-13(22)2-3-14-4-5-18(31-29-14)28-19(34)9-15-8-16(6-7-27-15)36-12-21(23,24)25/h4-8,11,13H,2-3,9-10,12H2,1H3,(H,26,35)(H,28,31,34)
InChIKeyUXCMYZOTRDVJJU-UHFFFAOYSA-N
XLogP1.92
TPSA136.81 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.45
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-4-[6-[[2-[4-(2,2,2-trifluoroethoxy)-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide?
The IUPAC name of 1-[2-fluoro-4-[6-[[2-[4-(2,2,2-trifluoroethoxy)-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide (CID 118627208) is 1-[2-fluoro-4-[6-[[2-[4-(2,2,2-trifluoroethoxy)-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide.
What is the SMILES notation for 1-[2-fluoro-4-[6-[[2-[4-(2,2,2-trifluoroethoxy)-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide?
The canonical SMILES for 1-[2-fluoro-4-[6-[[2-[4-(2,2,2-trifluoroethoxy)-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide is CNC(=O)c1cn(CC(F)CCc2ccc(NC(=O)Cc3cc(OCC(F)(F)F)ccn3)nn2)nn1.
What is the InChIKey of 1-[2-fluoro-4-[6-[[2-[4-(2,2,2-trifluoroethoxy)-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide?
The InChIKey is UXCMYZOTRDVJJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F4N8O3/c1-26-20(35)17-11-33(32-30-17)10-13(22)2-3-14-4-5-18(31-29-14)28-19(34)9-15-8-16(6-7-27-15)36-12-21(23,24)25/h4-8,11,13H,2-3,9-10,12H2,1H3,(H,26,35)(H,28,31,34).
What are the key properties of 1-[2-fluoro-4-[6-[[2-[4-(2,2,2-trifluoroethoxy)-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide?
1-[2-fluoro-4-[6-[[2-[4-(2,2,2-trifluoroethoxy)-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide has a molecular weight of 510.45 g/mol, XLogP of 1.92, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-fluoro-4-[6-[[2-[4-(2,2,2-trifluoroethoxy)-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide is sourced from PubChem (CID 118627208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).