ethyl 4-(4-morpholin-4-ylphenyl)-3-propan-2-yl-1-[1-(2,2,2-trifluoroethyl)piperidin-3-yl]pyrazolo[5,4-b]pyridine-6-carboxylate

C29H36F3N5O3 — CID 126743917

About ethyl 4-(4-morpholin-4-ylphenyl)-3-propan-2-yl-1-[1-(2,2,2-trifluoroethyl)piperidin-3-yl]pyrazolo[5,4-b]pyridine-6-carboxylate

ethyl 4-(4-morpholin-4-ylphenyl)-3-propan-2-yl-1-[1-(2,2,2-trifluoroethyl)piperidin-3-yl]pyrazolo[5,4-b]pyridine-6-carboxylate (PubChem CID 126743917) has the molecular formula C29H36F3N5O3 and a molecular weight of 559.63 g/mol. Its IUPAC name is ethyl 4-(4-morpholin-4-ylphenyl)-3-propan-2-yl-1-[1-(2,2,2-trifluoroethyl)piperidin-3-yl]pyrazolo[5,4-b]pyridine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-(4-morpholin-4-ylphenyl)-3-propan-2-yl-1-[1-(2,2,2-trifluoroethyl)piperidin-3-yl]pyrazolo[5,4-b]pyridine-6-carboxylate
• PubChem CID: 126743917
• Molecular Formula: C29H36F3N5O3
• Molecular Weight: 559.63 g/mol
• Exact Mass: 559.28
• IUPAC Name: ethyl 4-(4-morpholin-4-ylphenyl)-3-propan-2-yl-1-[1-(2,2,2-trifluoroethyl)piperidin-3-yl]pyrazolo[5,4-b]pyridine-6-carboxylate
• SMILES: CCOC(=O)c1cc(-c2ccc(N3CCOCC3)cc2)c2c(C(C)C)nn(C3CCCN(CC(F)(F)F)C3)c2n1
• InChI: InChI=1S/C29H36F3N5O3/c1-4-40-28(38)24-16-23(20-7-9-21(10-8-20)36-12-14-39-15-13-36)25-26(19(2)3)34-37(27(25)33-24)22-6-5-11-35(17-22)18-29(30,31)32/h7-10,16,19,22H,4-6,11-15,17-18H2,1-3H3
• InChIKey: NWWLSQSGBDKHMG-UHFFFAOYSA-N
• XLogP: 5.43
• TPSA: 72.72 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.63
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-morpholin-4-ylphenyl)-3-propan-2-yl-1-[1-(2,2,2-trifluoroethyl)piperidin-3-yl]pyrazolo[5,4-b]pyridine-6-carboxylate?

The IUPAC name of ethyl 4-(4-morpholin-4-ylphenyl)-3-propan-2-yl-1-[1-(2,2,2-trifluoroethyl)piperidin-3-yl]pyrazolo[5,4-b]pyridine-6-carboxylate (CID 126743917) is ethyl 4-(4-morpholin-4-ylphenyl)-3-propan-2-yl-1-[1-(2,2,2-trifluoroethyl)piperidin-3-yl]pyrazolo[5,4-b]pyridine-6-carboxylate.

What is the SMILES notation for ethyl 4-(4-morpholin-4-ylphenyl)-3-propan-2-yl-1-[1-(2,2,2-trifluoroethyl)piperidin-3-yl]pyrazolo[5,4-b]pyridine-6-carboxylate?

The canonical SMILES for ethyl 4-(4-morpholin-4-ylphenyl)-3-propan-2-yl-1-[1-(2,2,2-trifluoroethyl)piperidin-3-yl]pyrazolo[5,4-b]pyridine-6-carboxylate is CCOC(=O)c1cc(-c2ccc(N3CCOCC3)cc2)c2c(C(C)C)nn(C3CCCN(CC(F)(F)F)C3)c2n1.

What is the InChIKey of ethyl 4-(4-morpholin-4-ylphenyl)-3-propan-2-yl-1-[1-(2,2,2-trifluoroethyl)piperidin-3-yl]pyrazolo[5,4-b]pyridine-6-carboxylate?

The InChIKey is NWWLSQSGBDKHMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36F3N5O3/c1-4-40-28(38)24-16-23(20-7-9-21(10-8-20)36-12-14-39-15-13-36)25-26(19(2)3)34-37(27(25)33-24)22-6-5-11-35(17-22)18-29(30,31)32/h7-10,16,19,22H,4-6,11-15,17-18H2,1-3H3.

What are the key properties of ethyl 4-(4-morpholin-4-ylphenyl)-3-propan-2-yl-1-[1-(2,2,2-trifluoroethyl)piperidin-3-yl]pyrazolo[5,4-b]pyridine-6-carboxylate?

ethyl 4-(4-morpholin-4-ylphenyl)-3-propan-2-yl-1-[1-(2,2,2-trifluoroethyl)piperidin-3-yl]pyrazolo[5,4-b]pyridine-6-carboxylate has a molecular weight of 559.63 g/mol, XLogP of 5.43, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-(4-morpholin-4-ylphenyl)-3-propan-2-yl-1-[1-(2,2,2-trifluoroethyl)piperidin-3-yl]pyrazolo[5,4-b]pyridine-6-carboxylate is sourced from PubChem (CID 126743917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).