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

C29H30F6N6O — CID 87868298

About N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[6-[(dicyclopropylamino)methyl]-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-[(dicyclopropylamino)methyl]-1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl]methyl]-5-methyl-1,2-oxazol-3-amine (PubChem CID 87868298) has the molecular formula C29H30F6N6O and a molecular weight of 592.59 g/mol. Its IUPAC name is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[6-[(dicyclopropylamino)methyl]-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-[(dicyclopropylamino)methyl]-1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl]methyl]-5-methyl-1,2-oxazol-3-amine
• PubChem CID: 87868298
• Molecular Formula: C29H30F6N6O
• Molecular Weight: 592.59 g/mol
• Exact Mass: 592.24
• IUPAC Name: N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[6-[(dicyclopropylamino)methyl]-1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl]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)c3nc2CN(C2CC2)C2CC2)no1
• InChI: InChI=1S/C29H30F6N6O/c1-16-8-26(38-42-16)40(13-18-9-20(28(30,31)32)12-21(10-18)29(33,34)35)14-19-11-24-17(2)37-39(3)27(24)36-25(19)15-41(22-4-5-22)23-6-7-23/h8-12,22-23H,4-7,13-15H2,1-3H3
• InChIKey: LTWKQMAWVHMGSW-UHFFFAOYSA-N
• XLogP: 6.94
• 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	592.59
LogP ≤ 5	6.94
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-[(dicyclopropylamino)methyl]-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-[(dicyclopropylamino)methyl]-1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl]methyl]-5-methyl-1,2-oxazol-3-amine (CID 87868298) is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[6-[(dicyclopropylamino)methyl]-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-[(dicyclopropylamino)methyl]-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-[(dicyclopropylamino)methyl]-1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl]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)c3nc2CN(C2CC2)C2CC2)no1.

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

The InChIKey is LTWKQMAWVHMGSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F6N6O/c1-16-8-26(38-42-16)40(13-18-9-20(28(30,31)32)12-21(10-18)29(33,34)35)14-19-11-24-17(2)37-39(3)27(24)36-25(19)15-41(22-4-5-22)23-6-7-23/h8-12,22-23H,4-7,13-15H2,1-3H3.

What are the key properties of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[6-[(dicyclopropylamino)methyl]-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-[(dicyclopropylamino)methyl]-1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl]methyl]-5-methyl-1,2-oxazol-3-amine has a molecular weight of 592.59 g/mol, XLogP of 6.94, 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-[(dicyclopropylamino)methyl]-1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl]methyl]-5-methyl-1,2-oxazol-3-amine is sourced from PubChem (CID 87868298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).