N'-[[4-[4-[2-[3-[[2-aminoethyl(methyl)amino]methyl]-4-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]cyclopropyl]phenyl]-1H-pyrazol-5-yl]methyl]-N'-methylethane-1,2-diamine

C30H37F3N8 — CID 123315780

About N'-[[4-[4-[2-[3-[[2-aminoethyl(methyl)amino]methyl]-4-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]cyclopropyl]phenyl]-1H-pyrazol-5-yl]methyl]-N'-methylethane-1,2-diamine

N'-[[4-[4-[2-[3-[[2-aminoethyl(methyl)amino]methyl]-4-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]cyclopropyl]phenyl]-1H-pyrazol-5-yl]methyl]-N'-methylethane-1,2-diamine (PubChem CID 123315780) has the molecular formula C30H37F3N8 and a molecular weight of 566.68 g/mol. Its IUPAC name is N'-[[4-[4-[2-[3-[[2-aminoethyl(methyl)amino]methyl]-4-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]cyclopropyl]phenyl]-1H-pyrazol-5-yl]methyl]-N'-methylethane-1,2-diamine.

Molecular Properties

• Compound Name: N'-[[4-[4-[2-[3-[[2-aminoethyl(methyl)amino]methyl]-4-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]cyclopropyl]phenyl]-1H-pyrazol-5-yl]methyl]-N'-methylethane-1,2-diamine
• PubChem CID: 123315780
• Molecular Formula: C30H37F3N8
• Molecular Weight: 566.68 g/mol
• Exact Mass: 566.31
• IUPAC Name: N'-[[4-[4-[2-[3-[[2-aminoethyl(methyl)amino]methyl]-4-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]cyclopropyl]phenyl]-1H-pyrazol-5-yl]methyl]-N'-methylethane-1,2-diamine
• SMILES: CN(CCN)Cc1nn(C2CC2c2ccc(-c3cn[nH]c3CN(C)CCN)cc2)cc1-c1ccc(C(F)(F)F)cc1
• InChI: InChI=1S/C30H37F3N8/c1-39(13-11-34)18-27-25(16-36-37-27)21-5-3-20(4-6-21)24-15-29(24)41-17-26(28(38-41)19-40(2)14-12-35)22-7-9-23(10-8-22)30(31,32)33/h3-10,16-17,24,29H,11-15,18-19,34-35H2,1-2H3,(H,36,37)
• InChIKey: HMOWXRWDRQNEFN-UHFFFAOYSA-N
• XLogP: 4.47
• TPSA: 105.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.68
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N'-[[4-[4-[2-[3-[[2-aminoethyl(methyl)amino]methyl]-4-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]cyclopropyl]phenyl]-1H-pyrazol-5-yl]methyl]-N'-methylethane-1,2-diamine?

The IUPAC name of N'-[[4-[4-[2-[3-[[2-aminoethyl(methyl)amino]methyl]-4-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]cyclopropyl]phenyl]-1H-pyrazol-5-yl]methyl]-N'-methylethane-1,2-diamine (CID 123315780) is N'-[[4-[4-[2-[3-[[2-aminoethyl(methyl)amino]methyl]-4-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]cyclopropyl]phenyl]-1H-pyrazol-5-yl]methyl]-N'-methylethane-1,2-diamine.

What is the SMILES notation for N'-[[4-[4-[2-[3-[[2-aminoethyl(methyl)amino]methyl]-4-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]cyclopropyl]phenyl]-1H-pyrazol-5-yl]methyl]-N'-methylethane-1,2-diamine?

The canonical SMILES for N'-[[4-[4-[2-[3-[[2-aminoethyl(methyl)amino]methyl]-4-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]cyclopropyl]phenyl]-1H-pyrazol-5-yl]methyl]-N'-methylethane-1,2-diamine is CN(CCN)Cc1nn(C2CC2c2ccc(-c3cn[nH]c3CN(C)CCN)cc2)cc1-c1ccc(C(F)(F)F)cc1.

What is the InChIKey of N'-[[4-[4-[2-[3-[[2-aminoethyl(methyl)amino]methyl]-4-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]cyclopropyl]phenyl]-1H-pyrazol-5-yl]methyl]-N'-methylethane-1,2-diamine?

The InChIKey is HMOWXRWDRQNEFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37F3N8/c1-39(13-11-34)18-27-25(16-36-37-27)21-5-3-20(4-6-21)24-15-29(24)41-17-26(28(38-41)19-40(2)14-12-35)22-7-9-23(10-8-22)30(31,32)33/h3-10,16-17,24,29H,11-15,18-19,34-35H2,1-2H3,(H,36,37).

What are the key properties of N'-[[4-[4-[2-[3-[[2-aminoethyl(methyl)amino]methyl]-4-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]cyclopropyl]phenyl]-1H-pyrazol-5-yl]methyl]-N'-methylethane-1,2-diamine?

N'-[[4-[4-[2-[3-[[2-aminoethyl(methyl)amino]methyl]-4-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]cyclopropyl]phenyl]-1H-pyrazol-5-yl]methyl]-N'-methylethane-1,2-diamine has a molecular weight of 566.68 g/mol, XLogP of 4.47, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[[4-[4-[2-[3-[[2-aminoethyl(methyl)amino]methyl]-4-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]cyclopropyl]phenyl]-1H-pyrazol-5-yl]methyl]-N'-methylethane-1,2-diamine is sourced from PubChem (CID 123315780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).