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

C21H22F4N8O2 — CID 118627417

IUPAC1-[(2R)-2-fluoro-4-[6-[[2-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide
SMILESCNC(=O)c1cn(C[C@H](F)CCc2ccc(NC(=O)Cc3cc(C(F)(F)F)cc(C)n3)nn2)nn1
InChIInChI=1S/C21H22F4N8O2/c1-12-7-13(21(23,24)25)8-16(27-12)9-19(34)28-18-6-5-15(29-31-18)4-3-14(22)10-33-11-17(30-32-33)20(35)26-2/h5-8,11,14H,3-4,9-10H2,1-2H3,(H,26,35)(H,28,31,34)/t14-/m1/s1
InChIKeyRJBJVXJTSXXWHJ-CQSZACIVSA-N
MW494.45 g/mol
LogP2.30
Rot. Bonds9

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

1-[(2R)-2-fluoro-4-[6-[[2-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide (PubChem CID 118627417) has the molecular formula C21H22F4N8O2 and a molecular weight of 494.45 g/mol. Its IUPAC name is 1-[(2R)-2-fluoro-4-[6-[[2-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide.

Molecular Properties

Compound Name1-[(2R)-2-fluoro-4-[6-[[2-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide
PubChem CID118627417
Molecular FormulaC21H22F4N8O2
Molecular Weight494.45 g/mol
Exact Mass494.18
IUPAC Name1-[(2R)-2-fluoro-4-[6-[[2-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide
SMILESCNC(=O)c1cn(C[C@H](F)CCc2ccc(NC(=O)Cc3cc(C(F)(F)F)cc(C)n3)nn2)nn1
InChIInChI=1S/C21H22F4N8O2/c1-12-7-13(21(23,24)25)8-16(27-12)9-19(34)28-18-6-5-15(29-31-18)4-3-14(22)10-33-11-17(30-32-33)20(35)26-2/h5-8,11,14H,3-4,9-10H2,1-2H3,(H,26,35)(H,28,31,34)/t14-/m1/s1
InChIKeyRJBJVXJTSXXWHJ-CQSZACIVSA-N
XLogP2.30
TPSA127.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.45
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-fluoro-4-[6-[[2-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide?
The IUPAC name of 1-[(2R)-2-fluoro-4-[6-[[2-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide (CID 118627417) is 1-[(2R)-2-fluoro-4-[6-[[2-[6-methyl-4-(trifluoromethyl)-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-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide?
The canonical SMILES for 1-[(2R)-2-fluoro-4-[6-[[2-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide is CNC(=O)c1cn(C[C@H](F)CCc2ccc(NC(=O)Cc3cc(C(F)(F)F)cc(C)n3)nn2)nn1.
What is the InChIKey of 1-[(2R)-2-fluoro-4-[6-[[2-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide?
The InChIKey is RJBJVXJTSXXWHJ-CQSZACIVSA-N. The full InChI is InChI=1S/C21H22F4N8O2/c1-12-7-13(21(23,24)25)8-16(27-12)9-19(34)28-18-6-5-15(29-31-18)4-3-14(22)10-33-11-17(30-32-33)20(35)26-2/h5-8,11,14H,3-4,9-10H2,1-2H3,(H,26,35)(H,28,31,34)/t14-/m1/s1.
What are the key properties of 1-[(2R)-2-fluoro-4-[6-[[2-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide?
1-[(2R)-2-fluoro-4-[6-[[2-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide has a molecular weight of 494.45 g/mol, XLogP of 2.30, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-fluoro-4-[6-[[2-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide is sourced from PubChem (CID 118627417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).