(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-N-benzyl-4-fluoropyrrolidine-2-carboxamide

C30H28FN7O3 — CID 126654091

About (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-N-benzyl-4-fluoropyrrolidine-2-carboxamide

(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-N-benzyl-4-fluoropyrrolidine-2-carboxamide (PubChem CID 126654091) has the molecular formula C30H28FN7O3 and a molecular weight of 553.60 g/mol. Its IUPAC name is (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-N-benzyl-4-fluoropyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-N-benzyl-4-fluoropyrrolidine-2-carboxamide
• PubChem CID: 126654091
• Molecular Formula: C30H28FN7O3
• Molecular Weight: 553.60 g/mol
• Exact Mass: 553.22
• IUPAC Name: (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-N-benzyl-4-fluoropyrrolidine-2-carboxamide
• SMILES: CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2ccccc2)c2ccc(-c3cnc4cc(C)nn4c3)cc12
• InChI: InChI=1S/C30H28FN7O3/c1-18-10-27-32-14-22(15-38(27)34-18)21-8-9-25-24(11-21)29(19(2)39)35-37(25)17-28(40)36-16-23(31)12-26(36)30(41)33-13-20-6-4-3-5-7-20/h3-11,14-15,23,26H,12-13,16-17H2,1-2H3,(H,33,41)/t23-,26+/m1/s1
• InChIKey: FRYFHIROQTZYRN-BVAGGSTKSA-N
• XLogP: 3.51
• TPSA: 114.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.60
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-N-benzyl-4-fluoropyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-N-benzyl-4-fluoropyrrolidine-2-carboxamide (CID 126654091) is (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-N-benzyl-4-fluoropyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-N-benzyl-4-fluoropyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-N-benzyl-4-fluoropyrrolidine-2-carboxamide is CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2ccccc2)c2ccc(-c3cnc4cc(C)nn4c3)cc12.

What is the InChIKey of (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-N-benzyl-4-fluoropyrrolidine-2-carboxamide?

The InChIKey is FRYFHIROQTZYRN-BVAGGSTKSA-N. The full InChI is InChI=1S/C30H28FN7O3/c1-18-10-27-32-14-22(15-38(27)34-18)21-8-9-25-24(11-21)29(19(2)39)35-37(25)17-28(40)36-16-23(31)12-26(36)30(41)33-13-20-6-4-3-5-7-20/h3-11,14-15,23,26H,12-13,16-17H2,1-2H3,(H,33,41)/t23-,26+/m1/s1.

What are the key properties of (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-N-benzyl-4-fluoropyrrolidine-2-carboxamide?

(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-N-benzyl-4-fluoropyrrolidine-2-carboxamide has a molecular weight of 553.60 g/mol, XLogP of 3.51, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-N-benzyl-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 126654091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).