2-[3-amino-1-methyl-4-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[5,4-b]pyridin-6-yl]-N-cyclopropyl-2-methylpropanamide

C28H28F3N7O2 — CID 59592736

About 2-[3-amino-1-methyl-4-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[5,4-b]pyridin-6-yl]-N-cyclopropyl-2-methylpropanamide

2-[3-amino-1-methyl-4-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[5,4-b]pyridin-6-yl]-N-cyclopropyl-2-methylpropanamide (PubChem CID 59592736) has the molecular formula C28H28F3N7O2 and a molecular weight of 551.57 g/mol. Its IUPAC name is 2-[3-amino-1-methyl-4-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[5,4-b]pyridin-6-yl]-N-cyclopropyl-2-methylpropanamide.

Molecular Properties

• Compound Name: 2-[3-amino-1-methyl-4-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[5,4-b]pyridin-6-yl]-N-cyclopropyl-2-methylpropanamide
• PubChem CID: 59592736
• Molecular Formula: C28H28F3N7O2
• Molecular Weight: 551.57 g/mol
• Exact Mass: 551.23
• IUPAC Name: 2-[3-amino-1-methyl-4-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[5,4-b]pyridin-6-yl]-N-cyclopropyl-2-methylpropanamide
• SMILES: Cn1nc(N)c2c(-c3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)cc3)cc(C(C)(C)C(=O)NC3CC3)nc21
• InChI: InChI=1S/C28H28F3N7O2/c1-27(2,25(39)33-17-11-12-17)21-14-20(22-23(32)37-38(3)24(22)36-21)15-7-9-18(10-8-15)34-26(40)35-19-6-4-5-16(13-19)28(29,30)31/h4-10,13-14,17H,11-12H2,1-3H3,(H2,32,37)(H,33,39)(H2,34,35,40)
• InChIKey: CDJXKWSODYVMIN-UHFFFAOYSA-N
• XLogP: 5.44
• TPSA: 126.96 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.57
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[3-amino-1-methyl-4-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[5,4-b]pyridin-6-yl]-N-cyclopropyl-2-methylpropanamide?

The IUPAC name of 2-[3-amino-1-methyl-4-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[5,4-b]pyridin-6-yl]-N-cyclopropyl-2-methylpropanamide (CID 59592736) is 2-[3-amino-1-methyl-4-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[5,4-b]pyridin-6-yl]-N-cyclopropyl-2-methylpropanamide.

What is the SMILES notation for 2-[3-amino-1-methyl-4-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[5,4-b]pyridin-6-yl]-N-cyclopropyl-2-methylpropanamide?

The canonical SMILES for 2-[3-amino-1-methyl-4-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[5,4-b]pyridin-6-yl]-N-cyclopropyl-2-methylpropanamide is Cn1nc(N)c2c(-c3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)cc3)cc(C(C)(C)C(=O)NC3CC3)nc21.

What is the InChIKey of 2-[3-amino-1-methyl-4-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[5,4-b]pyridin-6-yl]-N-cyclopropyl-2-methylpropanamide?

The InChIKey is CDJXKWSODYVMIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F3N7O2/c1-27(2,25(39)33-17-11-12-17)21-14-20(22-23(32)37-38(3)24(22)36-21)15-7-9-18(10-8-15)34-26(40)35-19-6-4-5-16(13-19)28(29,30)31/h4-10,13-14,17H,11-12H2,1-3H3,(H2,32,37)(H,33,39)(H2,34,35,40).

What are the key properties of 2-[3-amino-1-methyl-4-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[5,4-b]pyridin-6-yl]-N-cyclopropyl-2-methylpropanamide?

2-[3-amino-1-methyl-4-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[5,4-b]pyridin-6-yl]-N-cyclopropyl-2-methylpropanamide has a molecular weight of 551.57 g/mol, XLogP of 5.44, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-amino-1-methyl-4-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[5,4-b]pyridin-6-yl]-N-cyclopropyl-2-methylpropanamide is sourced from PubChem (CID 59592736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).