N'-[3-[1-(3-aminopropyl)pyrazol-4-yl]quinoxalin-6-yl]-N'-(3,5-dimethoxyphenyl)-N-propan-2-ylethane-1,2-diamine;2,2,2-trifluoroacetic acid

C29H36F3N7O4 — CID 134139707

About N'-[3-[1-(3-aminopropyl)pyrazol-4-yl]quinoxalin-6-yl]-N'-(3,5-dimethoxyphenyl)-N-propan-2-ylethane-1,2-diamine;2,2,2-trifluoroacetic acid

N'-[3-[1-(3-aminopropyl)pyrazol-4-yl]quinoxalin-6-yl]-N'-(3,5-dimethoxyphenyl)-N-propan-2-ylethane-1,2-diamine;2,2,2-trifluoroacetic acid (PubChem CID 134139707) has the molecular formula C29H36F3N7O4 and a molecular weight of 603.65 g/mol. Its IUPAC name is N'-[3-[1-(3-aminopropyl)pyrazol-4-yl]quinoxalin-6-yl]-N'-(3,5-dimethoxyphenyl)-N-propan-2-ylethane-1,2-diamine;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N'-[3-[1-(3-aminopropyl)pyrazol-4-yl]quinoxalin-6-yl]-N'-(3,5-dimethoxyphenyl)-N-propan-2-ylethane-1,2-diamine;2,2,2-trifluoroacetic acid
• PubChem CID: 134139707
• Molecular Formula: C29H36F3N7O4
• Molecular Weight: 603.65 g/mol
• Exact Mass: 603.28
• IUPAC Name: N'-[3-[1-(3-aminopropyl)pyrazol-4-yl]quinoxalin-6-yl]-N'-(3,5-dimethoxyphenyl)-N-propan-2-ylethane-1,2-diamine;2,2,2-trifluoroacetic acid
• SMILES: COc1cc(OC)cc(N(CCNC(C)C)c2ccc3ncc(-c4cnn(CCCN)c4)nc3c2)c1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C27H35N7O2.C2HF3O2/c1-19(2)29-9-11-34(22-12-23(35-3)15-24(13-22)36-4)21-6-7-25-26(14-21)32-27(17-30-25)20-16-31-33(18-20)10-5-8-28;3-2(4,5)1(6)7/h6-7,12-19,29H,5,8-11,28H2,1-4H3;(H,6,7)
• InChIKey: FTLYVYRWTXLATF-UHFFFAOYSA-N
• XLogP: 4.63
• TPSA: 140.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	603.65
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N'-[3-[1-(3-aminopropyl)pyrazol-4-yl]quinoxalin-6-yl]-N'-(3,5-dimethoxyphenyl)-N-propan-2-ylethane-1,2-diamine;2,2,2-trifluoroacetic acid?

The IUPAC name of N'-[3-[1-(3-aminopropyl)pyrazol-4-yl]quinoxalin-6-yl]-N'-(3,5-dimethoxyphenyl)-N-propan-2-ylethane-1,2-diamine;2,2,2-trifluoroacetic acid (CID 134139707) is N'-[3-[1-(3-aminopropyl)pyrazol-4-yl]quinoxalin-6-yl]-N'-(3,5-dimethoxyphenyl)-N-propan-2-ylethane-1,2-diamine;2,2,2-trifluoroacetic acid.

What is the SMILES notation for N'-[3-[1-(3-aminopropyl)pyrazol-4-yl]quinoxalin-6-yl]-N'-(3,5-dimethoxyphenyl)-N-propan-2-ylethane-1,2-diamine;2,2,2-trifluoroacetic acid?

The canonical SMILES for N'-[3-[1-(3-aminopropyl)pyrazol-4-yl]quinoxalin-6-yl]-N'-(3,5-dimethoxyphenyl)-N-propan-2-ylethane-1,2-diamine;2,2,2-trifluoroacetic acid is COc1cc(OC)cc(N(CCNC(C)C)c2ccc3ncc(-c4cnn(CCCN)c4)nc3c2)c1.O=C(O)C(F)(F)F.

What is the InChIKey of N'-[3-[1-(3-aminopropyl)pyrazol-4-yl]quinoxalin-6-yl]-N'-(3,5-dimethoxyphenyl)-N-propan-2-ylethane-1,2-diamine;2,2,2-trifluoroacetic acid?

The InChIKey is FTLYVYRWTXLATF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N7O2.C2HF3O2/c1-19(2)29-9-11-34(22-12-23(35-3)15-24(13-22)36-4)21-6-7-25-26(14-21)32-27(17-30-25)20-16-31-33(18-20)10-5-8-28;3-2(4,5)1(6)7/h6-7,12-19,29H,5,8-11,28H2,1-4H3;(H,6,7).

What are the key properties of N'-[3-[1-(3-aminopropyl)pyrazol-4-yl]quinoxalin-6-yl]-N'-(3,5-dimethoxyphenyl)-N-propan-2-ylethane-1,2-diamine;2,2,2-trifluoroacetic acid?

N'-[3-[1-(3-aminopropyl)pyrazol-4-yl]quinoxalin-6-yl]-N'-(3,5-dimethoxyphenyl)-N-propan-2-ylethane-1,2-diamine;2,2,2-trifluoroacetic acid has a molecular weight of 603.65 g/mol, XLogP of 4.63, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[3-[1-(3-aminopropyl)pyrazol-4-yl]quinoxalin-6-yl]-N'-(3,5-dimethoxyphenyl)-N-propan-2-ylethane-1,2-diamine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 134139707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).