5-[[5-methyl-3-[3-[4-(trifluoromethylsulfonyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]-N-(2-pyrrolidin-1-ylethyl)pyridin-2-amine

C25H26F3N7O3S — CID 58561516

IUPAC5-[[5-methyl-3-[3-[4-(trifluoromethylsulfonyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]-N-(2-pyrrolidin-1-ylethyl)pyridin-2-amine
SMILESCc1cc(-c2nc(-c3ccc(S(=O)(=O)C(F)(F)F)cc3)no2)nn1Cc1ccc(NCCN2CCCC2)nc1
InChIInChI=1S/C25H26F3N7O3S/c1-17-14-21(24-31-23(33-38-24)19-5-7-20(8-6-19)39(36,37)25(26,27)28)32-35(17)16-18-4-9-22(30-15-18)29-10-13-34-11-2-3-12-34/h4-9,14-15H,2-3,10-13,16H2,1H3,(H,29,30)
InChIKeyZVOQCRFGKOSADM-UHFFFAOYSA-N
MW561.59 g/mol
LogP4.15
Rot. Bonds9

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

5-[[5-methyl-3-[3-[4-(trifluoromethylsulfonyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]-N-(2-pyrrolidin-1-ylethyl)pyridin-2-amine (PubChem CID 58561516) has the molecular formula C25H26F3N7O3S and a molecular weight of 561.59 g/mol. Its IUPAC name is 5-[[5-methyl-3-[3-[4-(trifluoromethylsulfonyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]-N-(2-pyrrolidin-1-ylethyl)pyridin-2-amine.

Molecular Properties

Compound Name5-[[5-methyl-3-[3-[4-(trifluoromethylsulfonyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]-N-(2-pyrrolidin-1-ylethyl)pyridin-2-amine
PubChem CID58561516
Molecular FormulaC25H26F3N7O3S
Molecular Weight561.59 g/mol
Exact Mass561.18
IUPAC Name5-[[5-methyl-3-[3-[4-(trifluoromethylsulfonyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]-N-(2-pyrrolidin-1-ylethyl)pyridin-2-amine
SMILESCc1cc(-c2nc(-c3ccc(S(=O)(=O)C(F)(F)F)cc3)no2)nn1Cc1ccc(NCCN2CCCC2)nc1
InChIInChI=1S/C25H26F3N7O3S/c1-17-14-21(24-31-23(33-38-24)19-5-7-20(8-6-19)39(36,37)25(26,27)28)32-35(17)16-18-4-9-22(30-15-18)29-10-13-34-11-2-3-12-34/h4-9,14-15H,2-3,10-13,16H2,1H3,(H,29,30)
InChIKeyZVOQCRFGKOSADM-UHFFFAOYSA-N
XLogP4.15
TPSA119.04 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.59
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 5-[[5-methyl-3-[3-[4-(trifluoromethylsulfonyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]-N-(2-pyrrolidin-1-ylethyl)pyridin-2-amine?
The IUPAC name of 5-[[5-methyl-3-[3-[4-(trifluoromethylsulfonyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]-N-(2-pyrrolidin-1-ylethyl)pyridin-2-amine (CID 58561516) is 5-[[5-methyl-3-[3-[4-(trifluoromethylsulfonyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]-N-(2-pyrrolidin-1-ylethyl)pyridin-2-amine.
What is the SMILES notation for 5-[[5-methyl-3-[3-[4-(trifluoromethylsulfonyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]-N-(2-pyrrolidin-1-ylethyl)pyridin-2-amine?
The canonical SMILES for 5-[[5-methyl-3-[3-[4-(trifluoromethylsulfonyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]-N-(2-pyrrolidin-1-ylethyl)pyridin-2-amine is Cc1cc(-c2nc(-c3ccc(S(=O)(=O)C(F)(F)F)cc3)no2)nn1Cc1ccc(NCCN2CCCC2)nc1.
What is the InChIKey of 5-[[5-methyl-3-[3-[4-(trifluoromethylsulfonyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]-N-(2-pyrrolidin-1-ylethyl)pyridin-2-amine?
The InChIKey is ZVOQCRFGKOSADM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3N7O3S/c1-17-14-21(24-31-23(33-38-24)19-5-7-20(8-6-19)39(36,37)25(26,27)28)32-35(17)16-18-4-9-22(30-15-18)29-10-13-34-11-2-3-12-34/h4-9,14-15H,2-3,10-13,16H2,1H3,(H,29,30).
What are the key properties of 5-[[5-methyl-3-[3-[4-(trifluoromethylsulfonyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]-N-(2-pyrrolidin-1-ylethyl)pyridin-2-amine?
5-[[5-methyl-3-[3-[4-(trifluoromethylsulfonyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]-N-(2-pyrrolidin-1-ylethyl)pyridin-2-amine has a molecular weight of 561.59 g/mol, XLogP of 4.15, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-methyl-3-[3-[4-(trifluoromethylsulfonyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]-N-(2-pyrrolidin-1-ylethyl)pyridin-2-amine is sourced from PubChem (CID 58561516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).