[5,5-difluoro-1-[3-[(6-methoxy-2,2-dimethyl-3H-1-benzofuran-5-yl)carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-3-yl]carbamic acid

C24H26F2N6O5 — CID 146483188

About [5,5-difluoro-1-[3-[(6-methoxy-2,2-dimethyl-3H-1-benzofuran-5-yl)carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-3-yl]carbamic acid

[5,5-difluoro-1-[3-[(6-methoxy-2,2-dimethyl-3H-1-benzofuran-5-yl)carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-3-yl]carbamic acid (PubChem CID 146483188) has the molecular formula C24H26F2N6O5 and a molecular weight of 516.51 g/mol. Its IUPAC name is [5,5-difluoro-1-[3-[(6-methoxy-2,2-dimethyl-3H-1-benzofuran-5-yl)carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-3-yl]carbamic acid.

Molecular Properties

• Compound Name: [5,5-difluoro-1-[3-[(6-methoxy-2,2-dimethyl-3H-1-benzofuran-5-yl)carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-3-yl]carbamic acid
• PubChem CID: 146483188
• Molecular Formula: C24H26F2N6O5
• Molecular Weight: 516.51 g/mol
• Exact Mass: 516.19
• IUPAC Name: [5,5-difluoro-1-[3-[(6-methoxy-2,2-dimethyl-3H-1-benzofuran-5-yl)carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-3-yl]carbamic acid
• SMILES: COc1cc2c(cc1NC(=O)c1cnn3ccc(N4CC(NC(=O)O)CC(F)(F)C4)nc13)CC(C)(C)O2
• InChI: InChI=1S/C24H26F2N6O5/c1-23(2)8-13-6-16(18(36-3)7-17(13)37-23)29-21(33)15-10-27-32-5-4-19(30-20(15)32)31-11-14(28-22(34)35)9-24(25,26)12-31/h4-7,10,14,28H,8-9,11-12H2,1-3H3,(H,29,33)(H,34,35)
• InChIKey: NJTGWMOKXGMSLW-UHFFFAOYSA-N
• XLogP: 3.19
• TPSA: 130.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.51
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [5,5-difluoro-1-[3-[(6-methoxy-2,2-dimethyl-3H-1-benzofuran-5-yl)carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-3-yl]carbamic acid?

The IUPAC name of [5,5-difluoro-1-[3-[(6-methoxy-2,2-dimethyl-3H-1-benzofuran-5-yl)carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-3-yl]carbamic acid (CID 146483188) is [5,5-difluoro-1-[3-[(6-methoxy-2,2-dimethyl-3H-1-benzofuran-5-yl)carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-3-yl]carbamic acid.

What is the SMILES notation for [5,5-difluoro-1-[3-[(6-methoxy-2,2-dimethyl-3H-1-benzofuran-5-yl)carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-3-yl]carbamic acid?

The canonical SMILES for [5,5-difluoro-1-[3-[(6-methoxy-2,2-dimethyl-3H-1-benzofuran-5-yl)carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-3-yl]carbamic acid is COc1cc2c(cc1NC(=O)c1cnn3ccc(N4CC(NC(=O)O)CC(F)(F)C4)nc13)CC(C)(C)O2.

What is the InChIKey of [5,5-difluoro-1-[3-[(6-methoxy-2,2-dimethyl-3H-1-benzofuran-5-yl)carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-3-yl]carbamic acid?

The InChIKey is NJTGWMOKXGMSLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F2N6O5/c1-23(2)8-13-6-16(18(36-3)7-17(13)37-23)29-21(33)15-10-27-32-5-4-19(30-20(15)32)31-11-14(28-22(34)35)9-24(25,26)12-31/h4-7,10,14,28H,8-9,11-12H2,1-3H3,(H,29,33)(H,34,35).

What are the key properties of [5,5-difluoro-1-[3-[(6-methoxy-2,2-dimethyl-3H-1-benzofuran-5-yl)carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-3-yl]carbamic acid?

[5,5-difluoro-1-[3-[(6-methoxy-2,2-dimethyl-3H-1-benzofuran-5-yl)carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-3-yl]carbamic acid has a molecular weight of 516.51 g/mol, XLogP of 3.19, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [5,5-difluoro-1-[3-[(6-methoxy-2,2-dimethyl-3H-1-benzofuran-5-yl)carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-3-yl]carbamic acid is sourced from PubChem (CID 146483188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).