N-(3-aminopropyl)-N-[(1R)-1-(3-benzyl-8-chloro-7-methyl-4-oxopyrazolo[1,5-a][1,3,5]triazin-2-yl)-2-methylpropyl]-3-fluoro-4-methylbenzamide

C28H32ClFN6O2 — CID 42639919

About N-(3-aminopropyl)-N-[(1R)-1-(3-benzyl-8-chloro-7-methyl-4-oxopyrazolo[1,5-a][1,3,5]triazin-2-yl)-2-methylpropyl]-3-fluoro-4-methylbenzamide

N-(3-aminopropyl)-N-[(1R)-1-(3-benzyl-8-chloro-7-methyl-4-oxopyrazolo[1,5-a][1,3,5]triazin-2-yl)-2-methylpropyl]-3-fluoro-4-methylbenzamide (PubChem CID 42639919) has the molecular formula C28H32ClFN6O2 and a molecular weight of 539.06 g/mol. Its IUPAC name is N-(3-aminopropyl)-N-[(1R)-1-(3-benzyl-8-chloro-7-methyl-4-oxopyrazolo[1,5-a][1,3,5]triazin-2-yl)-2-methylpropyl]-3-fluoro-4-methylbenzamide.

Molecular Properties

• Compound Name: N-(3-aminopropyl)-N-[(1R)-1-(3-benzyl-8-chloro-7-methyl-4-oxopyrazolo[1,5-a][1,3,5]triazin-2-yl)-2-methylpropyl]-3-fluoro-4-methylbenzamide
• PubChem CID: 42639919
• Molecular Formula: C28H32ClFN6O2
• Molecular Weight: 539.06 g/mol
• Exact Mass: 538.23
• IUPAC Name: N-(3-aminopropyl)-N-[(1R)-1-(3-benzyl-8-chloro-7-methyl-4-oxopyrazolo[1,5-a][1,3,5]triazin-2-yl)-2-methylpropyl]-3-fluoro-4-methylbenzamide
• SMILES: Cc1ccc(C(=O)N(CCCN)[C@@H](c2nc3c(Cl)c(C)nn3c(=O)n2Cc2ccccc2)C(C)C)cc1F
• InChI: InChI=1S/C28H32ClFN6O2/c1-17(2)24(34(14-8-13-31)27(37)21-12-11-18(3)22(30)15-21)26-32-25-23(29)19(4)33-36(25)28(38)35(26)16-20-9-6-5-7-10-20/h5-7,9-12,15,17,24H,8,13-14,16,31H2,1-4H3/t24-/m1/s1
• InChIKey: ZTTCVJQFMVJFMU-XMMPIXPASA-N
• XLogP: 4.54
• TPSA: 98.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.06
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(3-aminopropyl)-N-[(1R)-1-(3-benzyl-8-chloro-7-methyl-4-oxopyrazolo[1,5-a][1,3,5]triazin-2-yl)-2-methylpropyl]-3-fluoro-4-methylbenzamide?

The IUPAC name of N-(3-aminopropyl)-N-[(1R)-1-(3-benzyl-8-chloro-7-methyl-4-oxopyrazolo[1,5-a][1,3,5]triazin-2-yl)-2-methylpropyl]-3-fluoro-4-methylbenzamide (CID 42639919) is N-(3-aminopropyl)-N-[(1R)-1-(3-benzyl-8-chloro-7-methyl-4-oxopyrazolo[1,5-a][1,3,5]triazin-2-yl)-2-methylpropyl]-3-fluoro-4-methylbenzamide.

What is the SMILES notation for N-(3-aminopropyl)-N-[(1R)-1-(3-benzyl-8-chloro-7-methyl-4-oxopyrazolo[1,5-a][1,3,5]triazin-2-yl)-2-methylpropyl]-3-fluoro-4-methylbenzamide?

The canonical SMILES for N-(3-aminopropyl)-N-[(1R)-1-(3-benzyl-8-chloro-7-methyl-4-oxopyrazolo[1,5-a][1,3,5]triazin-2-yl)-2-methylpropyl]-3-fluoro-4-methylbenzamide is Cc1ccc(C(=O)N(CCCN)[C@@H](c2nc3c(Cl)c(C)nn3c(=O)n2Cc2ccccc2)C(C)C)cc1F.

What is the InChIKey of N-(3-aminopropyl)-N-[(1R)-1-(3-benzyl-8-chloro-7-methyl-4-oxopyrazolo[1,5-a][1,3,5]triazin-2-yl)-2-methylpropyl]-3-fluoro-4-methylbenzamide?

The InChIKey is ZTTCVJQFMVJFMU-XMMPIXPASA-N. The full InChI is InChI=1S/C28H32ClFN6O2/c1-17(2)24(34(14-8-13-31)27(37)21-12-11-18(3)22(30)15-21)26-32-25-23(29)19(4)33-36(25)28(38)35(26)16-20-9-6-5-7-10-20/h5-7,9-12,15,17,24H,8,13-14,16,31H2,1-4H3/t24-/m1/s1.

What are the key properties of N-(3-aminopropyl)-N-[(1R)-1-(3-benzyl-8-chloro-7-methyl-4-oxopyrazolo[1,5-a][1,3,5]triazin-2-yl)-2-methylpropyl]-3-fluoro-4-methylbenzamide?

N-(3-aminopropyl)-N-[(1R)-1-(3-benzyl-8-chloro-7-methyl-4-oxopyrazolo[1,5-a][1,3,5]triazin-2-yl)-2-methylpropyl]-3-fluoro-4-methylbenzamide has a molecular weight of 539.06 g/mol, XLogP of 4.54, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-aminopropyl)-N-[(1R)-1-(3-benzyl-8-chloro-7-methyl-4-oxopyrazolo[1,5-a][1,3,5]triazin-2-yl)-2-methylpropyl]-3-fluoro-4-methylbenzamide is sourced from PubChem (CID 42639919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).