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

C29H32F6N6O — CID 57444384

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

N-[[6-(1-amino-3-cyclobutylpropan-2-yl)-1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl]methyl]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-methyl-1,2-oxazol-3-amine (PubChem CID 57444384) has the molecular formula C29H32F6N6O and a molecular weight of 594.60 g/mol. Its IUPAC name is N-[[6-(1-amino-3-cyclobutylpropan-2-yl)-1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl]methyl]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-methyl-1,2-oxazol-3-amine.

Molecular Properties

• Compound Name: N-[[6-(1-amino-3-cyclobutylpropan-2-yl)-1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl]methyl]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-methyl-1,2-oxazol-3-amine
• PubChem CID: 57444384
• Molecular Formula: C29H32F6N6O
• Molecular Weight: 594.60 g/mol
• Exact Mass: 594.25
• IUPAC Name: N-[[6-(1-amino-3-cyclobutylpropan-2-yl)-1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl]methyl]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-methyl-1,2-oxazol-3-amine
• SMILES: Cc1cc(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)Cc2cc3c(C)nn(C)c3nc2C(CN)CC2CCC2)no1
• InChI: InChI=1S/C29H32F6N6O/c1-16-7-25(39-42-16)41(14-19-9-22(28(30,31)32)12-23(10-19)29(33,34)35)15-21-11-24-17(2)38-40(3)27(24)37-26(21)20(13-36)8-18-5-4-6-18/h7,9-12,18,20H,4-6,8,13-15,36H2,1-3H3
• InChIKey: QVDALIZNNAWJCY-UHFFFAOYSA-N
• XLogP: 7.05
• TPSA: 86.00 Ų
• H-Bond Donors: 1
• 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	7.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-[[6-(1-amino-3-cyclobutylpropan-2-yl)-1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl]methyl]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-methyl-1,2-oxazol-3-amine (CID 57444384) is N-[[6-(1-amino-3-cyclobutylpropan-2-yl)-1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl]methyl]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-methyl-1,2-oxazol-3-amine.

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

The canonical SMILES for N-[[6-(1-amino-3-cyclobutylpropan-2-yl)-1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl]methyl]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-methyl-1,2-oxazol-3-amine is Cc1cc(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)Cc2cc3c(C)nn(C)c3nc2C(CN)CC2CCC2)no1.

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

The InChIKey is QVDALIZNNAWJCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F6N6O/c1-16-7-25(39-42-16)41(14-19-9-22(28(30,31)32)12-23(10-19)29(33,34)35)15-21-11-24-17(2)38-40(3)27(24)37-26(21)20(13-36)8-18-5-4-6-18/h7,9-12,18,20H,4-6,8,13-15,36H2,1-3H3.

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

N-[[6-(1-amino-3-cyclobutylpropan-2-yl)-1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl]methyl]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-methyl-1,2-oxazol-3-amine has a molecular weight of 594.60 g/mol, XLogP of 7.05, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[6-(1-amino-3-cyclobutylpropan-2-yl)-1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl]methyl]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-methyl-1,2-oxazol-3-amine is sourced from PubChem (CID 57444384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).