ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-pyrimidin-2-ylamino]-6-ethyl-1,3-dimethyl-5,6-dihydro-4H-pyrazolo[5,4-b]pyridine-7-carboxylate

C26H28F6N6O2 — CID 11628370

About ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-pyrimidin-2-ylamino]-6-ethyl-1,3-dimethyl-5,6-dihydro-4H-pyrazolo[5,4-b]pyridine-7-carboxylate

ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-pyrimidin-2-ylamino]-6-ethyl-1,3-dimethyl-5,6-dihydro-4H-pyrazolo[5,4-b]pyridine-7-carboxylate (PubChem CID 11628370) has the molecular formula C26H28F6N6O2 and a molecular weight of 570.54 g/mol. Its IUPAC name is ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-pyrimidin-2-ylamino]-6-ethyl-1,3-dimethyl-5,6-dihydro-4H-pyrazolo[5,4-b]pyridine-7-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-pyrimidin-2-ylamino]-6-ethyl-1,3-dimethyl-5,6-dihydro-4H-pyrazolo[5,4-b]pyridine-7-carboxylate
• PubChem CID: 11628370
• Molecular Formula: C26H28F6N6O2
• Molecular Weight: 570.54 g/mol
• Exact Mass: 570.22
• IUPAC Name: ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-pyrimidin-2-ylamino]-6-ethyl-1,3-dimethyl-5,6-dihydro-4H-pyrazolo[5,4-b]pyridine-7-carboxylate
• SMILES: CCOC(=O)N1c2c(c(C)nn2C)C(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncccn2)CC1CC
• InChI: InChI=1S/C26H28F6N6O2/c1-5-19-13-20(21-15(3)35-36(4)22(21)38(19)24(39)40-6-2)37(23-33-8-7-9-34-23)14-16-10-17(25(27,28)29)12-18(11-16)26(30,31)32/h7-12,19-20H,5-6,13-14H2,1-4H3
• InChIKey: IIQUYWSBXWAZIX-UHFFFAOYSA-N
• XLogP: 6.45
• TPSA: 76.38 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.54
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-pyrimidin-2-ylamino]-6-ethyl-1,3-dimethyl-5,6-dihydro-4H-pyrazolo[5,4-b]pyridine-7-carboxylate?

The IUPAC name of ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-pyrimidin-2-ylamino]-6-ethyl-1,3-dimethyl-5,6-dihydro-4H-pyrazolo[5,4-b]pyridine-7-carboxylate (CID 11628370) is ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-pyrimidin-2-ylamino]-6-ethyl-1,3-dimethyl-5,6-dihydro-4H-pyrazolo[5,4-b]pyridine-7-carboxylate.

What is the SMILES notation for ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-pyrimidin-2-ylamino]-6-ethyl-1,3-dimethyl-5,6-dihydro-4H-pyrazolo[5,4-b]pyridine-7-carboxylate?

The canonical SMILES for ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-pyrimidin-2-ylamino]-6-ethyl-1,3-dimethyl-5,6-dihydro-4H-pyrazolo[5,4-b]pyridine-7-carboxylate is CCOC(=O)N1c2c(c(C)nn2C)C(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncccn2)CC1CC.

What is the InChIKey of ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-pyrimidin-2-ylamino]-6-ethyl-1,3-dimethyl-5,6-dihydro-4H-pyrazolo[5,4-b]pyridine-7-carboxylate?

The InChIKey is IIQUYWSBXWAZIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F6N6O2/c1-5-19-13-20(21-15(3)35-36(4)22(21)38(19)24(39)40-6-2)37(23-33-8-7-9-34-23)14-16-10-17(25(27,28)29)12-18(11-16)26(30,31)32/h7-12,19-20H,5-6,13-14H2,1-4H3.

What are the key properties of ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-pyrimidin-2-ylamino]-6-ethyl-1,3-dimethyl-5,6-dihydro-4H-pyrazolo[5,4-b]pyridine-7-carboxylate?

ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-pyrimidin-2-ylamino]-6-ethyl-1,3-dimethyl-5,6-dihydro-4H-pyrazolo[5,4-b]pyridine-7-carboxylate has a molecular weight of 570.54 g/mol, XLogP of 6.45, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-pyrimidin-2-ylamino]-6-ethyl-1,3-dimethyl-5,6-dihydro-4H-pyrazolo[5,4-b]pyridine-7-carboxylate is sourced from PubChem (CID 11628370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).