N-[1-[[cyano(pyridazin-3-yl)methyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide

C20H25F3N6O3 — CID 167522417

About N-[1-[[cyano(pyridazin-3-yl)methyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide

N-[1-[[cyano(pyridazin-3-yl)methyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide (PubChem CID 167522417) has the molecular formula C20H25F3N6O3 and a molecular weight of 454.45 g/mol. Its IUPAC name is N-[1-[[cyano(pyridazin-3-yl)methyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide.

Molecular Properties

• Compound Name: N-[1-[[cyano(pyridazin-3-yl)methyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide
• PubChem CID: 167522417
• Molecular Formula: C20H25F3N6O3
• Molecular Weight: 454.45 g/mol
• Exact Mass: 454.19
• IUPAC Name: N-[1-[[cyano(pyridazin-3-yl)methyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide
• SMILES: CC(C)(C)C(NC(=O)C(F)(F)F)C(=O)NC(CC1CC1)C(=O)NC(C#N)c1cccnn1
• InChI: InChI=1S/C20H25F3N6O3/c1-19(2,3)15(28-18(32)20(21,22)23)17(31)26-13(9-11-6-7-11)16(30)27-14(10-24)12-5-4-8-25-29-12/h4-5,8,11,13-15H,6-7,9H2,1-3H3,(H,26,31)(H,27,30)(H,28,32)
• InChIKey: IHMCCQURMNPIFK-UHFFFAOYSA-N
• XLogP: 1.54
• TPSA: 136.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.45
LogP ≤ 5	1.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[1-[[cyano(pyridazin-3-yl)methyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide?

The IUPAC name of N-[1-[[cyano(pyridazin-3-yl)methyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide (CID 167522417) is N-[1-[[cyano(pyridazin-3-yl)methyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide.

What is the SMILES notation for N-[1-[[cyano(pyridazin-3-yl)methyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide?

The canonical SMILES for N-[1-[[cyano(pyridazin-3-yl)methyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide is CC(C)(C)C(NC(=O)C(F)(F)F)C(=O)NC(CC1CC1)C(=O)NC(C#N)c1cccnn1.

What is the InChIKey of N-[1-[[cyano(pyridazin-3-yl)methyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide?

The InChIKey is IHMCCQURMNPIFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F3N6O3/c1-19(2,3)15(28-18(32)20(21,22)23)17(31)26-13(9-11-6-7-11)16(30)27-14(10-24)12-5-4-8-25-29-12/h4-5,8,11,13-15H,6-7,9H2,1-3H3,(H,26,31)(H,27,30)(H,28,32).

What are the key properties of N-[1-[[cyano(pyridazin-3-yl)methyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide?

N-[1-[[cyano(pyridazin-3-yl)methyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide has a molecular weight of 454.45 g/mol, XLogP of 1.54, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[[cyano(pyridazin-3-yl)methyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide is sourced from PubChem (CID 167522417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).