7-[7-ethyl-5-[(2R)-2-methylazepane-1-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-8-fluoro-2H-chromene-3-carboxylic acid

C26H27FN4O4 — CID 134431109

About 7-[7-ethyl-5-[(2R)-2-methylazepane-1-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-8-fluoro-2H-chromene-3-carboxylic acid

7-[7-ethyl-5-[(2R)-2-methylazepane-1-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-8-fluoro-2H-chromene-3-carboxylic acid (PubChem CID 134431109) has the molecular formula C26H27FN4O4 and a molecular weight of 478.52 g/mol. Its IUPAC name is 7-[7-ethyl-5-[(2R)-2-methylazepane-1-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-8-fluoro-2H-chromene-3-carboxylic acid.

Molecular Properties

• Compound Name: 7-[7-ethyl-5-[(2R)-2-methylazepane-1-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-8-fluoro-2H-chromene-3-carboxylic acid
• PubChem CID: 134431109
• Molecular Formula: C26H27FN4O4
• Molecular Weight: 478.52 g/mol
• Exact Mass: 478.20
• IUPAC Name: 7-[7-ethyl-5-[(2R)-2-methylazepane-1-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-8-fluoro-2H-chromene-3-carboxylic acid
• SMILES: CCc1cc(C(=O)N2CCCCC[C@H]2C)nc2cc(-c3ccc4c(c3F)OCC(C(=O)O)=C4)nn12
• InChI: InChI=1S/C26H27FN4O4/c1-3-18-12-21(25(32)30-10-6-4-5-7-15(30)2)28-22-13-20(29-31(18)22)19-9-8-16-11-17(26(33)34)14-35-24(16)23(19)27/h8-9,11-13,15H,3-7,10,14H2,1-2H3,(H,33,34)/t15-/m1/s1
• InChIKey: XLBCVWUTVCCZJW-OAHLLOKOSA-N
• XLogP: 4.36
• TPSA: 97.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.52
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 7-[7-ethyl-5-[(2R)-2-methylazepane-1-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-8-fluoro-2H-chromene-3-carboxylic acid?

The IUPAC name of 7-[7-ethyl-5-[(2R)-2-methylazepane-1-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-8-fluoro-2H-chromene-3-carboxylic acid (CID 134431109) is 7-[7-ethyl-5-[(2R)-2-methylazepane-1-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-8-fluoro-2H-chromene-3-carboxylic acid.

What is the SMILES notation for 7-[7-ethyl-5-[(2R)-2-methylazepane-1-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-8-fluoro-2H-chromene-3-carboxylic acid?

The canonical SMILES for 7-[7-ethyl-5-[(2R)-2-methylazepane-1-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-8-fluoro-2H-chromene-3-carboxylic acid is CCc1cc(C(=O)N2CCCCC[C@H]2C)nc2cc(-c3ccc4c(c3F)OCC(C(=O)O)=C4)nn12.

What is the InChIKey of 7-[7-ethyl-5-[(2R)-2-methylazepane-1-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-8-fluoro-2H-chromene-3-carboxylic acid?

The InChIKey is XLBCVWUTVCCZJW-OAHLLOKOSA-N. The full InChI is InChI=1S/C26H27FN4O4/c1-3-18-12-21(25(32)30-10-6-4-5-7-15(30)2)28-22-13-20(29-31(18)22)19-9-8-16-11-17(26(33)34)14-35-24(16)23(19)27/h8-9,11-13,15H,3-7,10,14H2,1-2H3,(H,33,34)/t15-/m1/s1.

What are the key properties of 7-[7-ethyl-5-[(2R)-2-methylazepane-1-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-8-fluoro-2H-chromene-3-carboxylic acid?

7-[7-ethyl-5-[(2R)-2-methylazepane-1-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-8-fluoro-2H-chromene-3-carboxylic acid has a molecular weight of 478.52 g/mol, XLogP of 4.36, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[7-ethyl-5-[(2R)-2-methylazepane-1-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-8-fluoro-2H-chromene-3-carboxylic acid is sourced from PubChem (CID 134431109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).