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

C21H22F4N8O2 — CID 162701159

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

1-[(2S)-2-fluoro-4-[6-[[2-[4-(2,2,2-trifluoroethyl)-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide (PubChem CID 162701159) has the molecular formula C21H22F4N8O2 and a molecular weight of 494.45 g/mol. Its IUPAC name is 1-[(2S)-2-fluoro-4-[6-[[2-[4-(2,2,2-trifluoroethyl)-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-[(2S)-2-fluoro-4-[6-[[2-[4-(2,2,2-trifluoroethyl)-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide
• PubChem CID: 162701159
• Molecular Formula: C21H22F4N8O2
• Molecular Weight: 494.45 g/mol
• Exact Mass: 494.18
• IUPAC Name: 1-[(2S)-2-fluoro-4-[6-[[2-[4-(2,2,2-trifluoroethyl)-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide
• SMILES: CNC(=O)c1cn(C[C@@H](F)CCc2ccc(NC(=O)Cc3cc(CC(F)(F)F)ccn3)nn2)nn1
• InChI: InChI=1S/C21H22F4N8O2/c1-26-20(35)17-12-33(32-30-17)11-14(22)2-3-15-4-5-18(31-29-15)28-19(34)9-16-8-13(6-7-27-16)10-21(23,24)25/h4-8,12,14H,2-3,9-11H2,1H3,(H,26,35)(H,28,31,34)/t14-/m0/s1
• InChIKey: OMHZMKNBWQCEOU-AWEZNQCLSA-N
• XLogP: 2.08
• TPSA: 127.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.45
LogP ≤ 5	2.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-fluoro-4-[6-[[2-[4-(2,2,2-trifluoroethyl)-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide?

The IUPAC name of 1-[(2S)-2-fluoro-4-[6-[[2-[4-(2,2,2-trifluoroethyl)-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide (CID 162701159) is 1-[(2S)-2-fluoro-4-[6-[[2-[4-(2,2,2-trifluoroethyl)-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide.

What is the SMILES notation for 1-[(2S)-2-fluoro-4-[6-[[2-[4-(2,2,2-trifluoroethyl)-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide?

The canonical SMILES for 1-[(2S)-2-fluoro-4-[6-[[2-[4-(2,2,2-trifluoroethyl)-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide is CNC(=O)c1cn(C[C@@H](F)CCc2ccc(NC(=O)Cc3cc(CC(F)(F)F)ccn3)nn2)nn1.

What is the InChIKey of 1-[(2S)-2-fluoro-4-[6-[[2-[4-(2,2,2-trifluoroethyl)-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide?

The InChIKey is OMHZMKNBWQCEOU-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H22F4N8O2/c1-26-20(35)17-12-33(32-30-17)11-14(22)2-3-15-4-5-18(31-29-15)28-19(34)9-16-8-13(6-7-27-16)10-21(23,24)25/h4-8,12,14H,2-3,9-11H2,1H3,(H,26,35)(H,28,31,34)/t14-/m0/s1.

What are the key properties of 1-[(2S)-2-fluoro-4-[6-[[2-[4-(2,2,2-trifluoroethyl)-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide?

1-[(2S)-2-fluoro-4-[6-[[2-[4-(2,2,2-trifluoroethyl)-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide has a molecular weight of 494.45 g/mol, XLogP of 2.08, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-2-fluoro-4-[6-[[2-[4-(2,2,2-trifluoroethyl)-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide is sourced from PubChem (CID 162701159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).