N-[6-[4-fluoro-4-(hydroxymethyl)piperidin-1-yl]-2,2-dimethyl-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C23H26FN5O3 — CID 129284085

About N-[6-[4-fluoro-4-(hydroxymethyl)piperidin-1-yl]-2,2-dimethyl-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[6-[4-fluoro-4-(hydroxymethyl)piperidin-1-yl]-2,2-dimethyl-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 129284085) has the molecular formula C23H26FN5O3 and a molecular weight of 439.49 g/mol. Its IUPAC name is N-[6-[4-fluoro-4-(hydroxymethyl)piperidin-1-yl]-2,2-dimethyl-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[6-[4-fluoro-4-(hydroxymethyl)piperidin-1-yl]-2,2-dimethyl-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 129284085
• Molecular Formula: C23H26FN5O3
• Molecular Weight: 439.49 g/mol
• Exact Mass: 439.20
• IUPAC Name: N-[6-[4-fluoro-4-(hydroxymethyl)piperidin-1-yl]-2,2-dimethyl-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: CC1(C)Cc2cc(NC(=O)c3cnn4cccnc34)c(N3CCC(F)(CO)CC3)cc2O1
• InChI: InChI=1S/C23H26FN5O3/c1-22(2)12-15-10-17(27-21(31)16-13-26-29-7-3-6-25-20(16)29)18(11-19(15)32-22)28-8-4-23(24,14-30)5-9-28/h3,6-7,10-11,13,30H,4-5,8-9,12,14H2,1-2H3,(H,27,31)
• InChIKey: SQXWBGDUBWXJAT-UHFFFAOYSA-N
• XLogP: 3.00
• TPSA: 91.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	439.49
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[6-[4-fluoro-4-(hydroxymethyl)piperidin-1-yl]-2,2-dimethyl-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of N-[6-[4-fluoro-4-(hydroxymethyl)piperidin-1-yl]-2,2-dimethyl-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 129284085) is N-[6-[4-fluoro-4-(hydroxymethyl)piperidin-1-yl]-2,2-dimethyl-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

What is the SMILES notation for N-[6-[4-fluoro-4-(hydroxymethyl)piperidin-1-yl]-2,2-dimethyl-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The canonical SMILES for N-[6-[4-fluoro-4-(hydroxymethyl)piperidin-1-yl]-2,2-dimethyl-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is CC1(C)Cc2cc(NC(=O)c3cnn4cccnc34)c(N3CCC(F)(CO)CC3)cc2O1.

What is the InChIKey of N-[6-[4-fluoro-4-(hydroxymethyl)piperidin-1-yl]-2,2-dimethyl-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The InChIKey is SQXWBGDUBWXJAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN5O3/c1-22(2)12-15-10-17(27-21(31)16-13-26-29-7-3-6-25-20(16)29)18(11-19(15)32-22)28-8-4-23(24,14-30)5-9-28/h3,6-7,10-11,13,30H,4-5,8-9,12,14H2,1-2H3,(H,27,31).

What are the key properties of N-[6-[4-fluoro-4-(hydroxymethyl)piperidin-1-yl]-2,2-dimethyl-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

N-[6-[4-fluoro-4-(hydroxymethyl)piperidin-1-yl]-2,2-dimethyl-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 439.49 g/mol, XLogP of 3.00, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[4-fluoro-4-(hydroxymethyl)piperidin-1-yl]-2,2-dimethyl-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 129284085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).