N-[6-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]-3-pyridinyl]-N',N'-di(propan-2-yl)ethane-1,2-diamine

C27H32F3N7O2 — CID 46202748

About N-[6-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]-3-pyridinyl]-N',N'-di(propan-2-yl)ethane-1,2-diamine

N-[6-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]-3-pyridinyl]-N',N'-di(propan-2-yl)ethane-1,2-diamine (PubChem CID 46202748) has the molecular formula C27H32F3N7O2 and a molecular weight of 543.59 g/mol. Its IUPAC name is N-[6-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]-3-pyridinyl]-N',N'-di(propan-2-yl)ethane-1,2-diamine.

Molecular Properties

• Compound Name: N-[6-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]-3-pyridinyl]-N',N'-di(propan-2-yl)ethane-1,2-diamine
• PubChem CID: 46202748
• Molecular Formula: C27H32F3N7O2
• Molecular Weight: 543.59 g/mol
• Exact Mass: 543.26
• IUPAC Name: N-[6-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]-3-pyridinyl]-N',N'-di(propan-2-yl)ethane-1,2-diamine
• SMILES: Cc1cc(-c2nc(-c3ccc(OC(F)(F)F)cc3)no2)nn1Cc1ccc(NCCN(C(C)C)C(C)C)cn1
• InChI: InChI=1S/C27H32F3N7O2/c1-17(2)36(18(3)4)13-12-31-21-8-9-22(32-15-21)16-37-19(5)14-24(34-37)26-33-25(35-39-26)20-6-10-23(11-7-20)38-27(28,29)30/h6-11,14-15,17-18,31H,12-13,16H2,1-5H3
• InChIKey: YKFISRFZZHJJAJ-UHFFFAOYSA-N
• XLogP: 5.78
• TPSA: 94.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.59
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[6-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]-3-pyridinyl]-N',N'-di(propan-2-yl)ethane-1,2-diamine?

The IUPAC name of N-[6-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]-3-pyridinyl]-N',N'-di(propan-2-yl)ethane-1,2-diamine (CID 46202748) is N-[6-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]-3-pyridinyl]-N',N'-di(propan-2-yl)ethane-1,2-diamine.

What is the SMILES notation for N-[6-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]-3-pyridinyl]-N',N'-di(propan-2-yl)ethane-1,2-diamine?

The canonical SMILES for N-[6-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]-3-pyridinyl]-N',N'-di(propan-2-yl)ethane-1,2-diamine is Cc1cc(-c2nc(-c3ccc(OC(F)(F)F)cc3)no2)nn1Cc1ccc(NCCN(C(C)C)C(C)C)cn1.

What is the InChIKey of N-[6-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]-3-pyridinyl]-N',N'-di(propan-2-yl)ethane-1,2-diamine?

The InChIKey is YKFISRFZZHJJAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32F3N7O2/c1-17(2)36(18(3)4)13-12-31-21-8-9-22(32-15-21)16-37-19(5)14-24(34-37)26-33-25(35-39-26)20-6-10-23(11-7-20)38-27(28,29)30/h6-11,14-15,17-18,31H,12-13,16H2,1-5H3.

What are the key properties of N-[6-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]-3-pyridinyl]-N',N'-di(propan-2-yl)ethane-1,2-diamine?

N-[6-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]-3-pyridinyl]-N',N'-di(propan-2-yl)ethane-1,2-diamine has a molecular weight of 543.59 g/mol, XLogP of 5.78, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]-3-pyridinyl]-N',N'-di(propan-2-yl)ethane-1,2-diamine is sourced from PubChem (CID 46202748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).