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

C27H28F2N8O4 — CID 166733888

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

4-[4-[3-(difluoromethyl)-4-[(5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]pyrazol-1-yl]piperidin-1-yl]benzoic acid (PubChem CID 166733888) has the molecular formula C27H28F2N8O4 and a molecular weight of 566.57 g/mol. Its IUPAC name is 4-[4-[3-(difluoromethyl)-4-[(5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]pyrazol-1-yl]piperidin-1-yl]benzoic acid.

Molecular Properties

• Compound Name: 4-[4-[3-(difluoromethyl)-4-[(5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]pyrazol-1-yl]piperidin-1-yl]benzoic acid
• PubChem CID: 166733888
• Molecular Formula: C27H28F2N8O4
• Molecular Weight: 566.57 g/mol
• Exact Mass: 566.22
• IUPAC Name: 4-[4-[3-(difluoromethyl)-4-[(5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]pyrazol-1-yl]piperidin-1-yl]benzoic acid
• SMILES: O=C(O)c1ccc(N2CCC(n3cc(NC(=O)c4cnn5ccc(N6CCOCC6)nc45)c(C(F)F)n3)CC2)cc1
• InChI: InChI=1S/C27H28F2N8O4/c28-24(29)23-21(16-37(33-23)19-5-8-34(9-6-19)18-3-1-17(2-4-18)27(39)40)31-26(38)20-15-30-36-10-7-22(32-25(20)36)35-11-13-41-14-12-35/h1-4,7,10,15-16,19,24H,5-6,8-9,11-14H2,(H,31,38)(H,39,40)
• InChIKey: ZCCLSANPERWDSZ-UHFFFAOYSA-N
• XLogP: 3.49
• TPSA: 130.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.57
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 4-[4-[3-(difluoromethyl)-4-[(5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]pyrazol-1-yl]piperidin-1-yl]benzoic acid (CID 166733888) is 4-[4-[3-(difluoromethyl)-4-[(5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]pyrazol-1-yl]piperidin-1-yl]benzoic acid.

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

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

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

The InChIKey is ZCCLSANPERWDSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F2N8O4/c28-24(29)23-21(16-37(33-23)19-5-8-34(9-6-19)18-3-1-17(2-4-18)27(39)40)31-26(38)20-15-30-36-10-7-22(32-25(20)36)35-11-13-41-14-12-35/h1-4,7,10,15-16,19,24H,5-6,8-9,11-14H2,(H,31,38)(H,39,40).

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

4-[4-[3-(difluoromethyl)-4-[(5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]pyrazol-1-yl]piperidin-1-yl]benzoic acid has a molecular weight of 566.57 g/mol, XLogP of 3.49, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[3-(difluoromethyl)-4-[(5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]pyrazol-1-yl]piperidin-1-yl]benzoic acid is sourced from PubChem (CID 166733888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).