N'-[[5-[6-[ethyl(3-methylbutyl)amino]-3-pyridinyl]-1H-pyrazol-4-yl]methyl]-N,N'-dimethylethane-1,2-diamine;2,2,2-trifluoroacetic acid

C22H35F3N6O2 — CID 118104909

About N'-[[5-[6-[ethyl(3-methylbutyl)amino]-3-pyridinyl]-1H-pyrazol-4-yl]methyl]-N,N'-dimethylethane-1,2-diamine;2,2,2-trifluoroacetic acid

N'-[[5-[6-[ethyl(3-methylbutyl)amino]-3-pyridinyl]-1H-pyrazol-4-yl]methyl]-N,N'-dimethylethane-1,2-diamine;2,2,2-trifluoroacetic acid (PubChem CID 118104909) has the molecular formula C22H35F3N6O2 and a molecular weight of 472.56 g/mol. Its IUPAC name is N'-[[5-[6-[ethyl(3-methylbutyl)amino]-3-pyridinyl]-1H-pyrazol-4-yl]methyl]-N,N'-dimethylethane-1,2-diamine;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N'-[[5-[6-[ethyl(3-methylbutyl)amino]-3-pyridinyl]-1H-pyrazol-4-yl]methyl]-N,N'-dimethylethane-1,2-diamine;2,2,2-trifluoroacetic acid
• PubChem CID: 118104909
• Molecular Formula: C22H35F3N6O2
• Molecular Weight: 472.56 g/mol
• Exact Mass: 472.28
• IUPAC Name: N'-[[5-[6-[ethyl(3-methylbutyl)amino]-3-pyridinyl]-1H-pyrazol-4-yl]methyl]-N,N'-dimethylethane-1,2-diamine;2,2,2-trifluoroacetic acid
• SMILES: CCN(CCC(C)C)c1ccc(-c2[nH]ncc2CN(C)CCNC)cn1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C20H34N6.C2HF3O2/c1-6-26(11-9-16(2)3)19-8-7-17(13-22-19)20-18(14-23-24-20)15-25(5)12-10-21-4;3-2(4,5)1(6)7/h7-8,13-14,16,21H,6,9-12,15H2,1-5H3,(H,23,24);(H,6,7)
• InChIKey: WZMBGICNTDKLKC-UHFFFAOYSA-N
• XLogP: 3.63
• TPSA: 97.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.56
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N'-[[5-[6-[ethyl(3-methylbutyl)amino]-3-pyridinyl]-1H-pyrazol-4-yl]methyl]-N,N'-dimethylethane-1,2-diamine;2,2,2-trifluoroacetic acid?

The IUPAC name of N'-[[5-[6-[ethyl(3-methylbutyl)amino]-3-pyridinyl]-1H-pyrazol-4-yl]methyl]-N,N'-dimethylethane-1,2-diamine;2,2,2-trifluoroacetic acid (CID 118104909) is N'-[[5-[6-[ethyl(3-methylbutyl)amino]-3-pyridinyl]-1H-pyrazol-4-yl]methyl]-N,N'-dimethylethane-1,2-diamine;2,2,2-trifluoroacetic acid.

What is the SMILES notation for N'-[[5-[6-[ethyl(3-methylbutyl)amino]-3-pyridinyl]-1H-pyrazol-4-yl]methyl]-N,N'-dimethylethane-1,2-diamine;2,2,2-trifluoroacetic acid?

The canonical SMILES for N'-[[5-[6-[ethyl(3-methylbutyl)amino]-3-pyridinyl]-1H-pyrazol-4-yl]methyl]-N,N'-dimethylethane-1,2-diamine;2,2,2-trifluoroacetic acid is CCN(CCC(C)C)c1ccc(-c2[nH]ncc2CN(C)CCNC)cn1.O=C(O)C(F)(F)F.

What is the InChIKey of N'-[[5-[6-[ethyl(3-methylbutyl)amino]-3-pyridinyl]-1H-pyrazol-4-yl]methyl]-N,N'-dimethylethane-1,2-diamine;2,2,2-trifluoroacetic acid?

The InChIKey is WZMBGICNTDKLKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N6.C2HF3O2/c1-6-26(11-9-16(2)3)19-8-7-17(13-22-19)20-18(14-23-24-20)15-25(5)12-10-21-4;3-2(4,5)1(6)7/h7-8,13-14,16,21H,6,9-12,15H2,1-5H3,(H,23,24);(H,6,7).

What are the key properties of N'-[[5-[6-[ethyl(3-methylbutyl)amino]-3-pyridinyl]-1H-pyrazol-4-yl]methyl]-N,N'-dimethylethane-1,2-diamine;2,2,2-trifluoroacetic acid?

N'-[[5-[6-[ethyl(3-methylbutyl)amino]-3-pyridinyl]-1H-pyrazol-4-yl]methyl]-N,N'-dimethylethane-1,2-diamine;2,2,2-trifluoroacetic acid has a molecular weight of 472.56 g/mol, XLogP of 3.63, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[[5-[6-[ethyl(3-methylbutyl)amino]-3-pyridinyl]-1H-pyrazol-4-yl]methyl]-N,N'-dimethylethane-1,2-diamine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118104909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).