N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[6-[cyclobutylmethyl(ethyl)amino]-1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl]methyl]-2,5-dimethyl-3H-1,2-oxazol-3-amine

C30H36F6N6O — CID 130282178

About N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[6-[cyclobutylmethyl(ethyl)amino]-1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl]methyl]-2,5-dimethyl-3H-1,2-oxazol-3-amine

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[6-[cyclobutylmethyl(ethyl)amino]-1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl]methyl]-2,5-dimethyl-3H-1,2-oxazol-3-amine (PubChem CID 130282178) has the molecular formula C30H36F6N6O and a molecular weight of 610.65 g/mol. Its IUPAC name is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[6-[cyclobutylmethyl(ethyl)amino]-1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl]methyl]-2,5-dimethyl-3H-1,2-oxazol-3-amine.

Molecular Properties

• Compound Name: N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[6-[cyclobutylmethyl(ethyl)amino]-1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl]methyl]-2,5-dimethyl-3H-1,2-oxazol-3-amine
• PubChem CID: 130282178
• Molecular Formula: C30H36F6N6O
• Molecular Weight: 610.65 g/mol
• Exact Mass: 610.29
• IUPAC Name: N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[6-[cyclobutylmethyl(ethyl)amino]-1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl]methyl]-2,5-dimethyl-3H-1,2-oxazol-3-amine
• SMILES: CCN(CC1CCC1)c1nc2c(cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1C=C(C)ON1C)c(C)nn2C
• InChI: InChI=1S/C30H36F6N6O/c1-6-41(15-20-8-7-9-20)27-22(13-25-19(3)38-39(4)28(25)37-27)17-42(26-10-18(2)43-40(26)5)16-21-11-23(29(31,32)33)14-24(12-21)30(34,35)36/h10-14,20,26H,6-9,15-17H2,1-5H3
• InChIKey: GVQSOVRPJSTQIS-UHFFFAOYSA-N
• XLogP: 7.05
• TPSA: 49.66 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.65
LogP ≤ 5	7.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[6-[cyclobutylmethyl(ethyl)amino]-1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl]methyl]-2,5-dimethyl-3H-1,2-oxazol-3-amine?

The IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[6-[cyclobutylmethyl(ethyl)amino]-1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl]methyl]-2,5-dimethyl-3H-1,2-oxazol-3-amine (CID 130282178) is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[6-[cyclobutylmethyl(ethyl)amino]-1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl]methyl]-2,5-dimethyl-3H-1,2-oxazol-3-amine.

What is the SMILES notation for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[6-[cyclobutylmethyl(ethyl)amino]-1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl]methyl]-2,5-dimethyl-3H-1,2-oxazol-3-amine?

The canonical SMILES for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[6-[cyclobutylmethyl(ethyl)amino]-1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl]methyl]-2,5-dimethyl-3H-1,2-oxazol-3-amine is CCN(CC1CCC1)c1nc2c(cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1C=C(C)ON1C)c(C)nn2C.

What is the InChIKey of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[6-[cyclobutylmethyl(ethyl)amino]-1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl]methyl]-2,5-dimethyl-3H-1,2-oxazol-3-amine?

The InChIKey is GVQSOVRPJSTQIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36F6N6O/c1-6-41(15-20-8-7-9-20)27-22(13-25-19(3)38-39(4)28(25)37-27)17-42(26-10-18(2)43-40(26)5)16-21-11-23(29(31,32)33)14-24(12-21)30(34,35)36/h10-14,20,26H,6-9,15-17H2,1-5H3.

What are the key properties of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[6-[cyclobutylmethyl(ethyl)amino]-1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl]methyl]-2,5-dimethyl-3H-1,2-oxazol-3-amine?

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[6-[cyclobutylmethyl(ethyl)amino]-1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl]methyl]-2,5-dimethyl-3H-1,2-oxazol-3-amine has a molecular weight of 610.65 g/mol, XLogP of 7.05, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[6-[cyclobutylmethyl(ethyl)amino]-1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl]methyl]-2,5-dimethyl-3H-1,2-oxazol-3-amine is sourced from PubChem (CID 130282178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).