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

C29H32F6N6O — CID 11692839

About N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[6-[cyclobutylmethyl(ethyl)amino]-1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl]methyl]-5-methyl-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]-5-methyl-1,2-oxazol-3-amine (PubChem CID 11692839) has the molecular formula C29H32F6N6O and a molecular weight of 594.60 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]-5-methyl-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]-5-methyl-1,2-oxazol-3-amine
• PubChem CID: 11692839
• Molecular Formula: C29H32F6N6O
• Molecular Weight: 594.60 g/mol
• Exact Mass: 594.25
• IUPAC Name: N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[6-[cyclobutylmethyl(ethyl)amino]-1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl]methyl]-5-methyl-1,2-oxazol-3-amine
• SMILES: CCN(CC1CCC1)c1nc2c(cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(C)on1)c(C)nn2C
• InChI: InChI=1S/C29H32F6N6O/c1-5-40(14-19-7-6-8-19)26-21(12-24-18(3)37-39(4)27(24)36-26)16-41(25-9-17(2)42-38-25)15-20-10-22(28(30,31)32)13-23(11-20)29(33,34)35/h9-13,19H,5-8,14-16H2,1-4H3
• InChIKey: BCEGIOWPDPPWLU-UHFFFAOYSA-N
• XLogP: 7.44
• TPSA: 63.22 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.60
LogP ≤ 5	7.44
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]-5-methyl-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]-5-methyl-1,2-oxazol-3-amine (CID 11692839) is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[6-[cyclobutylmethyl(ethyl)amino]-1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl]methyl]-5-methyl-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]-5-methyl-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]-5-methyl-1,2-oxazol-3-amine is CCN(CC1CCC1)c1nc2c(cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(C)on1)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]-5-methyl-1,2-oxazol-3-amine?

The InChIKey is BCEGIOWPDPPWLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F6N6O/c1-5-40(14-19-7-6-8-19)26-21(12-24-18(3)37-39(4)27(24)36-26)16-41(25-9-17(2)42-38-25)15-20-10-22(28(30,31)32)13-23(11-20)29(33,34)35/h9-13,19H,5-8,14-16H2,1-4H3.

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]-5-methyl-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]-5-methyl-1,2-oxazol-3-amine has a molecular weight of 594.60 g/mol, XLogP of 7.44, 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]-5-methyl-1,2-oxazol-3-amine is sourced from PubChem (CID 11692839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).