ethyl 4-[4-[3-(difluoromethyl)-4-[(5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]pyrazol-1-yl]piperidin-1-yl]benzoate

C29H32F2N8O4 — CID 166733889

About ethyl 4-[4-[3-(difluoromethyl)-4-[(5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]pyrazol-1-yl]piperidin-1-yl]benzoate

ethyl 4-[4-[3-(difluoromethyl)-4-[(5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]pyrazol-1-yl]piperidin-1-yl]benzoate (PubChem CID 166733889) has the molecular formula C29H32F2N8O4 and a molecular weight of 594.62 g/mol. Its IUPAC name is ethyl 4-[4-[3-(difluoromethyl)-4-[(5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]pyrazol-1-yl]piperidin-1-yl]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[4-[3-(difluoromethyl)-4-[(5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]pyrazol-1-yl]piperidin-1-yl]benzoate
• PubChem CID: 166733889
• Molecular Formula: C29H32F2N8O4
• Molecular Weight: 594.62 g/mol
• Exact Mass: 594.25
• IUPAC Name: ethyl 4-[4-[3-(difluoromethyl)-4-[(5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]pyrazol-1-yl]piperidin-1-yl]benzoate
• SMILES: CCOC(=O)c1ccc(N2CCC(n3cc(NC(=O)c4cnn5ccc(N6CCOCC6)nc45)c(C(F)F)n3)CC2)cc1
• InChI: InChI=1S/C29H32F2N8O4/c1-2-43-29(41)19-3-5-20(6-4-19)36-10-7-21(8-11-36)39-18-23(25(35-39)26(30)31)33-28(40)22-17-32-38-12-9-24(34-27(22)38)37-13-15-42-16-14-37/h3-6,9,12,17-18,21,26H,2,7-8,10-11,13-16H2,1H3,(H,33,40)
• InChIKey: DVTAUKICGZCLTQ-UHFFFAOYSA-N
• XLogP: 3.97
• TPSA: 119.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.62
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[3-(difluoromethyl)-4-[(5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]pyrazol-1-yl]piperidin-1-yl]benzoate?

The IUPAC name of ethyl 4-[4-[3-(difluoromethyl)-4-[(5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]pyrazol-1-yl]piperidin-1-yl]benzoate (CID 166733889) is ethyl 4-[4-[3-(difluoromethyl)-4-[(5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]pyrazol-1-yl]piperidin-1-yl]benzoate.

What is the SMILES notation for ethyl 4-[4-[3-(difluoromethyl)-4-[(5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]pyrazol-1-yl]piperidin-1-yl]benzoate?

The canonical SMILES for ethyl 4-[4-[3-(difluoromethyl)-4-[(5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]pyrazol-1-yl]piperidin-1-yl]benzoate is CCOC(=O)c1ccc(N2CCC(n3cc(NC(=O)c4cnn5ccc(N6CCOCC6)nc45)c(C(F)F)n3)CC2)cc1.

What is the InChIKey of ethyl 4-[4-[3-(difluoromethyl)-4-[(5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]pyrazol-1-yl]piperidin-1-yl]benzoate?

The InChIKey is DVTAUKICGZCLTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F2N8O4/c1-2-43-29(41)19-3-5-20(6-4-19)36-10-7-21(8-11-36)39-18-23(25(35-39)26(30)31)33-28(40)22-17-32-38-12-9-24(34-27(22)38)37-13-15-42-16-14-37/h3-6,9,12,17-18,21,26H,2,7-8,10-11,13-16H2,1H3,(H,33,40).

What are the key properties of ethyl 4-[4-[3-(difluoromethyl)-4-[(5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]pyrazol-1-yl]piperidin-1-yl]benzoate?

ethyl 4-[4-[3-(difluoromethyl)-4-[(5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]pyrazol-1-yl]piperidin-1-yl]benzoate has a molecular weight of 594.62 g/mol, XLogP of 3.97, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[4-[3-(difluoromethyl)-4-[(5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]pyrazol-1-yl]piperidin-1-yl]benzoate is sourced from PubChem (CID 166733889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).