tert-butyl 4-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[5,4-c]pyridine-1-carboxylate;methyl 4-[[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]carbamoylamino]-2-(trifluoromethyl)benzoate

C48H40F6N10O6 — CID 159649227

About tert-butyl 4-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[5,4-c]pyridine-1-carboxylate;methyl 4-[[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]carbamoylamino]-2-(trifluoromethyl)benzoate

tert-butyl 4-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[5,4-c]pyridine-1-carboxylate;methyl 4-[[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]carbamoylamino]-2-(trifluoromethyl)benzoate (PubChem CID 159649227) has the molecular formula C48H40F6N10O6 and a molecular weight of 966.90 g/mol. Its IUPAC name is tert-butyl 4-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[5,4-c]pyridine-1-carboxylate;methyl 4-[[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]carbamoylamino]-2-(trifluoromethyl)benzoate.

Molecular Properties

• Compound Name: tert-butyl 4-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[5,4-c]pyridine-1-carboxylate;methyl 4-[[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]carbamoylamino]-2-(trifluoromethyl)benzoate
• PubChem CID: 159649227
• Molecular Formula: C48H40F6N10O6
• Molecular Weight: 966.90 g/mol
• Exact Mass: 966.30
• IUPAC Name: tert-butyl 4-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[5,4-c]pyridine-1-carboxylate;methyl 4-[[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]carbamoylamino]-2-(trifluoromethyl)benzoate
• SMILES: CC(C)(C)OC(=O)n1ncc2c(-c3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)cc3)cncc21.COC(=O)c1ccc(NC(=O)Nc2ccc(-c3cncc4c3cnn4C)cc2)cc1C(F)(F)F
• InChI: InChI=1S/C25H22F3N5O3.C23H18F3N5O3/c1-24(2,3)36-23(35)33-21-14-29-12-19(20(21)13-30-33)15-7-9-17(10-8-15)31-22(34)32-18-6-4-5-16(11-18)25(26,27)28;1-31-20-12-27-10-17(18(20)11-28-31)13-3-5-14(6-4-13)29-22(33)30-15-7-8-16(21(32)34-2)19(9-15)23(24,25)26/h4-14H,1-3H3,(H2,31,32,34);3-12H,1-2H3,(H2,29,30,33)
• InChIKey: MRIUFGUZVUAXPM-UHFFFAOYSA-N
• XLogP: 11.63
• TPSA: 196.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	966.90
LogP ≤ 5	11.63
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[5,4-c]pyridine-1-carboxylate;methyl 4-[[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]carbamoylamino]-2-(trifluoromethyl)benzoate?

The IUPAC name of tert-butyl 4-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[5,4-c]pyridine-1-carboxylate;methyl 4-[[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]carbamoylamino]-2-(trifluoromethyl)benzoate (CID 159649227) is tert-butyl 4-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[5,4-c]pyridine-1-carboxylate;methyl 4-[[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]carbamoylamino]-2-(trifluoromethyl)benzoate.

What is the SMILES notation for tert-butyl 4-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[5,4-c]pyridine-1-carboxylate;methyl 4-[[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]carbamoylamino]-2-(trifluoromethyl)benzoate?

The canonical SMILES for tert-butyl 4-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[5,4-c]pyridine-1-carboxylate;methyl 4-[[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]carbamoylamino]-2-(trifluoromethyl)benzoate is CC(C)(C)OC(=O)n1ncc2c(-c3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)cc3)cncc21.COC(=O)c1ccc(NC(=O)Nc2ccc(-c3cncc4c3cnn4C)cc2)cc1C(F)(F)F.

What is the InChIKey of tert-butyl 4-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[5,4-c]pyridine-1-carboxylate;methyl 4-[[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]carbamoylamino]-2-(trifluoromethyl)benzoate?

The InChIKey is MRIUFGUZVUAXPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3N5O3.C23H18F3N5O3/c1-24(2,3)36-23(35)33-21-14-29-12-19(20(21)13-30-33)15-7-9-17(10-8-15)31-22(34)32-18-6-4-5-16(11-18)25(26,27)28;1-31-20-12-27-10-17(18(20)11-28-31)13-3-5-14(6-4-13)29-22(33)30-15-7-8-16(21(32)34-2)19(9-15)23(24,25)26/h4-14H,1-3H3,(H2,31,32,34);3-12H,1-2H3,(H2,29,30,33).

What are the key properties of tert-butyl 4-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[5,4-c]pyridine-1-carboxylate;methyl 4-[[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]carbamoylamino]-2-(trifluoromethyl)benzoate?

tert-butyl 4-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[5,4-c]pyridine-1-carboxylate;methyl 4-[[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]carbamoylamino]-2-(trifluoromethyl)benzoate has a molecular weight of 966.90 g/mol, XLogP of 11.63, 7 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[5,4-c]pyridine-1-carboxylate;methyl 4-[[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]carbamoylamino]-2-(trifluoromethyl)benzoate is sourced from PubChem (CID 159649227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).