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

C20H31F3N6O2 — CID 118104912

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

N,N'-dimethyl-N'-[[5-[6-[methyl(2-methylpropyl)amino]-3-pyridinyl]-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine;2,2,2-trifluoroacetic acid (PubChem CID 118104912) has the molecular formula C20H31F3N6O2 and a molecular weight of 444.50 g/mol. Its IUPAC name is N,N'-dimethyl-N'-[[5-[6-[methyl(2-methylpropyl)amino]-3-pyridinyl]-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N,N'-dimethyl-N'-[[5-[6-[methyl(2-methylpropyl)amino]-3-pyridinyl]-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine;2,2,2-trifluoroacetic acid
• PubChem CID: 118104912
• Molecular Formula: C20H31F3N6O2
• Molecular Weight: 444.50 g/mol
• Exact Mass: 444.25
• IUPAC Name: N,N'-dimethyl-N'-[[5-[6-[methyl(2-methylpropyl)amino]-3-pyridinyl]-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine;2,2,2-trifluoroacetic acid
• SMILES: CNCCN(C)Cc1cn[nH]c1-c1ccc(N(C)CC(C)C)nc1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C18H30N6.C2HF3O2/c1-14(2)12-24(5)17-7-6-15(10-20-17)18-16(11-21-22-18)13-23(4)9-8-19-3;3-2(4,5)1(6)7/h6-7,10-11,14,19H,8-9,12-13H2,1-5H3,(H,21,22);(H,6,7)
• InChIKey: GSUMZJPAAWNEMT-UHFFFAOYSA-N
• XLogP: 2.85
• TPSA: 97.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.50
LogP ≤ 5	2.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N,N'-dimethyl-N'-[[5-[6-[methyl(2-methylpropyl)amino]-3-pyridinyl]-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine;2,2,2-trifluoroacetic acid (CID 118104912) is N,N'-dimethyl-N'-[[5-[6-[methyl(2-methylpropyl)amino]-3-pyridinyl]-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine;2,2,2-trifluoroacetic acid.

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

The canonical SMILES for N,N'-dimethyl-N'-[[5-[6-[methyl(2-methylpropyl)amino]-3-pyridinyl]-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine;2,2,2-trifluoroacetic acid is CNCCN(C)Cc1cn[nH]c1-c1ccc(N(C)CC(C)C)nc1.O=C(O)C(F)(F)F.

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

The InChIKey is GSUMZJPAAWNEMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N6.C2HF3O2/c1-14(2)12-24(5)17-7-6-15(10-20-17)18-16(11-21-22-18)13-23(4)9-8-19-3;3-2(4,5)1(6)7/h6-7,10-11,14,19H,8-9,12-13H2,1-5H3,(H,21,22);(H,6,7).

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

N,N'-dimethyl-N'-[[5-[6-[methyl(2-methylpropyl)amino]-3-pyridinyl]-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine;2,2,2-trifluoroacetic acid has a molecular weight of 444.50 g/mol, XLogP of 2.85, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N,N'-dimethyl-N'-[[5-[6-[methyl(2-methylpropyl)amino]-3-pyridinyl]-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118104912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).