N-[(1-ethylpiperidin-2-yl)methyl]-5-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]pyridin-2-amine

C27H30F3N7O2 — CID 46206646

About N-[(1-ethylpiperidin-2-yl)methyl]-5-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]pyridin-2-amine

N-[(1-ethylpiperidin-2-yl)methyl]-5-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]pyridin-2-amine (PubChem CID 46206646) has the molecular formula C27H30F3N7O2 and a molecular weight of 541.58 g/mol. Its IUPAC name is N-[(1-ethylpiperidin-2-yl)methyl]-5-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]pyridin-2-amine.

Molecular Properties

• Compound Name: N-[(1-ethylpiperidin-2-yl)methyl]-5-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]pyridin-2-amine
• PubChem CID: 46206646
• Molecular Formula: C27H30F3N7O2
• Molecular Weight: 541.58 g/mol
• Exact Mass: 541.24
• IUPAC Name: N-[(1-ethylpiperidin-2-yl)methyl]-5-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]pyridin-2-amine
• SMILES: CCN1CCCCC1CNc1ccc(Cn2nc(-c3nc(-c4ccc(OC(F)(F)F)cc4)no3)cc2C)cn1
• InChI: InChI=1S/C27H30F3N7O2/c1-3-36-13-5-4-6-21(36)16-32-24-12-7-19(15-31-24)17-37-18(2)14-23(34-37)26-33-25(35-39-26)20-8-10-22(11-9-20)38-27(28,29)30/h7-12,14-15,21H,3-6,13,16-17H2,1-2H3,(H,31,32)
• InChIKey: IXDKFVNCXOORQS-UHFFFAOYSA-N
• XLogP: 5.54
• TPSA: 94.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.58
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[(1-ethylpiperidin-2-yl)methyl]-5-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]pyridin-2-amine?

The IUPAC name of N-[(1-ethylpiperidin-2-yl)methyl]-5-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]pyridin-2-amine (CID 46206646) is N-[(1-ethylpiperidin-2-yl)methyl]-5-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]pyridin-2-amine.

What is the SMILES notation for N-[(1-ethylpiperidin-2-yl)methyl]-5-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]pyridin-2-amine?

The canonical SMILES for N-[(1-ethylpiperidin-2-yl)methyl]-5-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]pyridin-2-amine is CCN1CCCCC1CNc1ccc(Cn2nc(-c3nc(-c4ccc(OC(F)(F)F)cc4)no3)cc2C)cn1.

What is the InChIKey of N-[(1-ethylpiperidin-2-yl)methyl]-5-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]pyridin-2-amine?

The InChIKey is IXDKFVNCXOORQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F3N7O2/c1-3-36-13-5-4-6-21(36)16-32-24-12-7-19(15-31-24)17-37-18(2)14-23(34-37)26-33-25(35-39-26)20-8-10-22(11-9-20)38-27(28,29)30/h7-12,14-15,21H,3-6,13,16-17H2,1-2H3,(H,31,32).

What are the key properties of N-[(1-ethylpiperidin-2-yl)methyl]-5-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]pyridin-2-amine?

N-[(1-ethylpiperidin-2-yl)methyl]-5-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]pyridin-2-amine has a molecular weight of 541.58 g/mol, XLogP of 5.54, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1-ethylpiperidin-2-yl)methyl]-5-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]pyridin-2-amine is sourced from PubChem (CID 46206646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).