N-[1-[[cyano(1,2,3,4-tetrahydrophthalazin-1-yl)methyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide

C24H31F3N6O3 — CID 167521541

About N-[1-[[cyano(1,2,3,4-tetrahydrophthalazin-1-yl)methyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide

N-[1-[[cyano(1,2,3,4-tetrahydrophthalazin-1-yl)methyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide (PubChem CID 167521541) has the molecular formula C24H31F3N6O3 and a molecular weight of 508.55 g/mol. Its IUPAC name is N-[1-[[cyano(1,2,3,4-tetrahydrophthalazin-1-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(1,2,3,4-tetrahydrophthalazin-1-yl)methyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide
• PubChem CID: 167521541
• Molecular Formula: C24H31F3N6O3
• Molecular Weight: 508.55 g/mol
• Exact Mass: 508.24
• IUPAC Name: N-[1-[[cyano(1,2,3,4-tetrahydrophthalazin-1-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)C1NNCc2ccccc21
• InChI: InChI=1S/C24H31F3N6O3/c1-23(2,3)19(32-22(36)24(25,26)27)21(35)30-16(10-13-8-9-13)20(34)31-17(11-28)18-15-7-5-4-6-14(15)12-29-33-18/h4-7,13,16-19,29,33H,8-10,12H2,1-3H3,(H,30,35)(H,31,34)(H,32,36)
• InChIKey: XVFIVGGRFDJJBT-UHFFFAOYSA-N
• XLogP: 1.72
• TPSA: 135.15 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.55
LogP ≤ 5	1.72
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[1-[[cyano(1,2,3,4-tetrahydrophthalazin-1-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(1,2,3,4-tetrahydrophthalazin-1-yl)methyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide (CID 167521541) is N-[1-[[cyano(1,2,3,4-tetrahydrophthalazin-1-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(1,2,3,4-tetrahydrophthalazin-1-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(1,2,3,4-tetrahydrophthalazin-1-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)C1NNCc2ccccc21.

What is the InChIKey of N-[1-[[cyano(1,2,3,4-tetrahydrophthalazin-1-yl)methyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide?

The InChIKey is XVFIVGGRFDJJBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31F3N6O3/c1-23(2,3)19(32-22(36)24(25,26)27)21(35)30-16(10-13-8-9-13)20(34)31-17(11-28)18-15-7-5-4-6-14(15)12-29-33-18/h4-7,13,16-19,29,33H,8-10,12H2,1-3H3,(H,30,35)(H,31,34)(H,32,36).

What are the key properties of N-[1-[[cyano(1,2,3,4-tetrahydrophthalazin-1-yl)methyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide?

N-[1-[[cyano(1,2,3,4-tetrahydrophthalazin-1-yl)methyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide has a molecular weight of 508.55 g/mol, XLogP of 1.72, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[[cyano(1,2,3,4-tetrahydrophthalazin-1-yl)methyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide is sourced from PubChem (CID 167521541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).