N-(3-aminopropyl)-N-[1-(6-benzyl-3-chloro-2-methyl-7-oxopyrazolo[1,5-c]pyrimidin-5-yl)-2-methylbutyl]-4-methylbenzamide;2,2,2-trifluoroacetic acid

C32H37ClF3N5O4 — CID 68973663

About N-(3-aminopropyl)-N-[1-(6-benzyl-3-chloro-2-methyl-7-oxopyrazolo[1,5-c]pyrimidin-5-yl)-2-methylbutyl]-4-methylbenzamide;2,2,2-trifluoroacetic acid

N-(3-aminopropyl)-N-[1-(6-benzyl-3-chloro-2-methyl-7-oxopyrazolo[1,5-c]pyrimidin-5-yl)-2-methylbutyl]-4-methylbenzamide;2,2,2-trifluoroacetic acid (PubChem CID 68973663) has the molecular formula C32H37ClF3N5O4 and a molecular weight of 648.13 g/mol. Its IUPAC name is N-(3-aminopropyl)-N-[1-(6-benzyl-3-chloro-2-methyl-7-oxopyrazolo[1,5-c]pyrimidin-5-yl)-2-methylbutyl]-4-methylbenzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-(3-aminopropyl)-N-[1-(6-benzyl-3-chloro-2-methyl-7-oxopyrazolo[1,5-c]pyrimidin-5-yl)-2-methylbutyl]-4-methylbenzamide;2,2,2-trifluoroacetic acid
• PubChem CID: 68973663
• Molecular Formula: C32H37ClF3N5O4
• Molecular Weight: 648.13 g/mol
• Exact Mass: 647.25
• IUPAC Name: N-(3-aminopropyl)-N-[1-(6-benzyl-3-chloro-2-methyl-7-oxopyrazolo[1,5-c]pyrimidin-5-yl)-2-methylbutyl]-4-methylbenzamide;2,2,2-trifluoroacetic acid
• SMILES: CCC(C)C(c1cc2c(Cl)c(C)nn2c(=O)n1Cc1ccccc1)N(CCCN)C(=O)c1ccc(C)cc1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C30H36ClN5O2.C2HF3O2/c1-5-21(3)28(34(17-9-16-32)29(37)24-14-12-20(2)13-15-24)26-18-25-27(31)22(4)33-36(25)30(38)35(26)19-23-10-7-6-8-11-23;3-2(4,5)1(6)7/h6-8,10-15,18,21,28H,5,9,16-17,19,32H2,1-4H3;(H,6,7)
• InChIKey: AOYHQZWJEIGISD-UHFFFAOYSA-N
• XLogP: 6.03
• TPSA: 122.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.13
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(3-aminopropyl)-N-[1-(6-benzyl-3-chloro-2-methyl-7-oxopyrazolo[1,5-c]pyrimidin-5-yl)-2-methylbutyl]-4-methylbenzamide;2,2,2-trifluoroacetic acid?

The IUPAC name of N-(3-aminopropyl)-N-[1-(6-benzyl-3-chloro-2-methyl-7-oxopyrazolo[1,5-c]pyrimidin-5-yl)-2-methylbutyl]-4-methylbenzamide;2,2,2-trifluoroacetic acid (CID 68973663) is N-(3-aminopropyl)-N-[1-(6-benzyl-3-chloro-2-methyl-7-oxopyrazolo[1,5-c]pyrimidin-5-yl)-2-methylbutyl]-4-methylbenzamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for N-(3-aminopropyl)-N-[1-(6-benzyl-3-chloro-2-methyl-7-oxopyrazolo[1,5-c]pyrimidin-5-yl)-2-methylbutyl]-4-methylbenzamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for N-(3-aminopropyl)-N-[1-(6-benzyl-3-chloro-2-methyl-7-oxopyrazolo[1,5-c]pyrimidin-5-yl)-2-methylbutyl]-4-methylbenzamide;2,2,2-trifluoroacetic acid is CCC(C)C(c1cc2c(Cl)c(C)nn2c(=O)n1Cc1ccccc1)N(CCCN)C(=O)c1ccc(C)cc1.O=C(O)C(F)(F)F.

What is the InChIKey of N-(3-aminopropyl)-N-[1-(6-benzyl-3-chloro-2-methyl-7-oxopyrazolo[1,5-c]pyrimidin-5-yl)-2-methylbutyl]-4-methylbenzamide;2,2,2-trifluoroacetic acid?

The InChIKey is AOYHQZWJEIGISD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36ClN5O2.C2HF3O2/c1-5-21(3)28(34(17-9-16-32)29(37)24-14-12-20(2)13-15-24)26-18-25-27(31)22(4)33-36(25)30(38)35(26)19-23-10-7-6-8-11-23;3-2(4,5)1(6)7/h6-8,10-15,18,21,28H,5,9,16-17,19,32H2,1-4H3;(H,6,7).

What are the key properties of N-(3-aminopropyl)-N-[1-(6-benzyl-3-chloro-2-methyl-7-oxopyrazolo[1,5-c]pyrimidin-5-yl)-2-methylbutyl]-4-methylbenzamide;2,2,2-trifluoroacetic acid?

N-(3-aminopropyl)-N-[1-(6-benzyl-3-chloro-2-methyl-7-oxopyrazolo[1,5-c]pyrimidin-5-yl)-2-methylbutyl]-4-methylbenzamide;2,2,2-trifluoroacetic acid has a molecular weight of 648.13 g/mol, XLogP of 6.03, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-aminopropyl)-N-[1-(6-benzyl-3-chloro-2-methyl-7-oxopyrazolo[1,5-c]pyrimidin-5-yl)-2-methylbutyl]-4-methylbenzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 68973663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).