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

C26H26F5N7O2 — CID 58561562

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

N-[2-(4,4-difluoropiperidin-1-yl)ethyl]-5-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]pyridin-2-amine (PubChem CID 58561562) has the molecular formula C26H26F5N7O2 and a molecular weight of 563.53 g/mol. Its IUPAC name is N-[2-(4,4-difluoropiperidin-1-yl)ethyl]-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-[2-(4,4-difluoropiperidin-1-yl)ethyl]-5-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]pyridin-2-amine
• PubChem CID: 58561562
• Molecular Formula: C26H26F5N7O2
• Molecular Weight: 563.53 g/mol
• Exact Mass: 563.21
• IUPAC Name: N-[2-(4,4-difluoropiperidin-1-yl)ethyl]-5-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]pyridin-2-amine
• SMILES: Cc1cc(-c2nc(-c3ccc(OC(F)(F)F)cc3)no2)nn1Cc1ccc(NCCN2CCC(F)(F)CC2)nc1
• InChI: InChI=1S/C26H26F5N7O2/c1-17-14-21(24-34-23(36-40-24)19-3-5-20(6-4-19)39-26(29,30)31)35-38(17)16-18-2-7-22(33-15-18)32-10-13-37-11-8-25(27,28)9-12-37/h2-7,14-15H,8-13,16H2,1H3,(H,32,33)
• InChIKey: MDBLEFXMQXPCBQ-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 94.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.53
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[2-(4,4-difluoropiperidin-1-yl)ethyl]-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-[2-(4,4-difluoropiperidin-1-yl)ethyl]-5-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]pyridin-2-amine (CID 58561562) is N-[2-(4,4-difluoropiperidin-1-yl)ethyl]-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-[2-(4,4-difluoropiperidin-1-yl)ethyl]-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-[2-(4,4-difluoropiperidin-1-yl)ethyl]-5-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]pyridin-2-amine is Cc1cc(-c2nc(-c3ccc(OC(F)(F)F)cc3)no2)nn1Cc1ccc(NCCN2CCC(F)(F)CC2)nc1.

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

The InChIKey is MDBLEFXMQXPCBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F5N7O2/c1-17-14-21(24-34-23(36-40-24)19-3-5-20(6-4-19)39-26(29,30)31)35-38(17)16-18-2-7-22(33-15-18)32-10-13-37-11-8-25(27,28)9-12-37/h2-7,14-15H,8-13,16H2,1H3,(H,32,33).

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

N-[2-(4,4-difluoropiperidin-1-yl)ethyl]-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 563.53 g/mol, XLogP of 5.39, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(4,4-difluoropiperidin-1-yl)ethyl]-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 58561562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).