ethyl 3-[[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]amino]cyclobutane-1-carboxylate;3-[[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]amino]cyclobutane-1-carboxylic acid

C44H54F2N8O6 — CID 157162500

About ethyl 3-[[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]amino]cyclobutane-1-carboxylate;3-[[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]amino]cyclobutane-1-carboxylic acid

ethyl 3-[[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]amino]cyclobutane-1-carboxylate;3-[[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]amino]cyclobutane-1-carboxylic acid (PubChem CID 157162500) has the molecular formula C44H54F2N8O6 and a molecular weight of 828.96 g/mol. Its IUPAC name is ethyl 3-[[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]amino]cyclobutane-1-carboxylate;3-[[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]amino]cyclobutane-1-carboxylic acid.

Molecular Properties

• Compound Name: ethyl 3-[[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]amino]cyclobutane-1-carboxylate;3-[[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]amino]cyclobutane-1-carboxylic acid
• PubChem CID: 157162500
• Molecular Formula: C44H54F2N8O6
• Molecular Weight: 828.96 g/mol
• Exact Mass: 828.41
• IUPAC Name: ethyl 3-[[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]amino]cyclobutane-1-carboxylate;3-[[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]amino]cyclobutane-1-carboxylic acid
• SMILES: CCOC(=O)C1CC(NCC(=O)N2CCc3c(C)nn(Cc4ccc(F)cc4)c3C2)C1.Cc1nn(Cc2ccc(F)cc2)c2c1CCN(C(=O)CNC1CC(C(=O)O)C1)C2
• InChI: InChI=1S/C23H29FN4O3.C21H25FN4O3/c1-3-31-23(30)17-10-19(11-17)25-12-22(29)27-9-8-20-15(2)26-28(21(20)14-27)13-16-4-6-18(24)7-5-16;1-13-18-6-7-25(20(27)10-23-17-8-15(9-17)21(28)29)12-19(18)26(24-13)11-14-2-4-16(22)5-3-14/h4-7,17,19,25H,3,8-14H2,1-2H3;2-5,15,17,23H,6-12H2,1H3,(H,28,29)
• InChIKey: AMNPDCPOIZACQA-UHFFFAOYSA-N
• XLogP: 3.91
• TPSA: 163.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	828.96
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]amino]cyclobutane-1-carboxylate;3-[[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]amino]cyclobutane-1-carboxylic acid?

The IUPAC name of ethyl 3-[[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]amino]cyclobutane-1-carboxylate;3-[[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]amino]cyclobutane-1-carboxylic acid (CID 157162500) is ethyl 3-[[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]amino]cyclobutane-1-carboxylate;3-[[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]amino]cyclobutane-1-carboxylic acid.

What is the SMILES notation for ethyl 3-[[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]amino]cyclobutane-1-carboxylate;3-[[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]amino]cyclobutane-1-carboxylic acid?

The canonical SMILES for ethyl 3-[[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]amino]cyclobutane-1-carboxylate;3-[[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]amino]cyclobutane-1-carboxylic acid is CCOC(=O)C1CC(NCC(=O)N2CCc3c(C)nn(Cc4ccc(F)cc4)c3C2)C1.Cc1nn(Cc2ccc(F)cc2)c2c1CCN(C(=O)CNC1CC(C(=O)O)C1)C2.

What is the InChIKey of ethyl 3-[[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]amino]cyclobutane-1-carboxylate;3-[[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]amino]cyclobutane-1-carboxylic acid?

The InChIKey is AMNPDCPOIZACQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FN4O3.C21H25FN4O3/c1-3-31-23(30)17-10-19(11-17)25-12-22(29)27-9-8-20-15(2)26-28(21(20)14-27)13-16-4-6-18(24)7-5-16;1-13-18-6-7-25(20(27)10-23-17-8-15(9-17)21(28)29)12-19(18)26(24-13)11-14-2-4-16(22)5-3-14/h4-7,17,19,25H,3,8-14H2,1-2H3;2-5,15,17,23H,6-12H2,1H3,(H,28,29).

What are the key properties of ethyl 3-[[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]amino]cyclobutane-1-carboxylate;3-[[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]amino]cyclobutane-1-carboxylic acid?

ethyl 3-[[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]amino]cyclobutane-1-carboxylate;3-[[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]amino]cyclobutane-1-carboxylic acid has a molecular weight of 828.96 g/mol, XLogP of 3.91, 13 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]amino]cyclobutane-1-carboxylate;3-[[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]amino]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 157162500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).