2,3-dihydro-1,4-benzodioxin-6-ylmethanamine;3-fluoro-7-[[(1S)-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylic acid

C32H34FN5O7 — CID 158776304

About 2,3-dihydro-1,4-benzodioxin-6-ylmethanamine;3-fluoro-7-[[(1S)-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylic acid

2,3-dihydro-1,4-benzodioxin-6-ylmethanamine;3-fluoro-7-[[(1S)-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylic acid (PubChem CID 158776304) has the molecular formula C32H34FN5O7 and a molecular weight of 619.65 g/mol. Its IUPAC name is 2,3-dihydro-1,4-benzodioxin-6-ylmethanamine;3-fluoro-7-[[(1S)-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylic acid.

Molecular Properties

• Compound Name: 2,3-dihydro-1,4-benzodioxin-6-ylmethanamine;3-fluoro-7-[[(1S)-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylic acid
• PubChem CID: 158776304
• Molecular Formula: C32H34FN5O7
• Molecular Weight: 619.65 g/mol
• Exact Mass: 619.24
• IUPAC Name: 2,3-dihydro-1,4-benzodioxin-6-ylmethanamine;3-fluoro-7-[[(1S)-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylic acid
• SMILES: Cc1c(C(=O)OC(C)(C)C)ccc2c1CC[C@@H]2NC(=O)c1cc(C(=O)O)nc2c(F)cnn12.NCc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C23H23FN4O5.C9H11NO2/c1-11-12-7-8-16(14(12)6-5-13(11)22(32)33-23(2,3)4)27-20(29)18-9-17(21(30)31)26-19-15(24)10-25-28(18)19;10-6-7-1-2-8-9(5-7)12-4-3-11-8/h5-6,9-10,16H,7-8H2,1-4H3,(H,27,29)(H,30,31);1-2,5H,3-4,6,10H2/t16-;/m0./s1
• InChIKey: IQMYUXYPYHTSQD-NTISSMGPSA-N
• XLogP: 4.16
• TPSA: 167.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	619.65
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-1,4-benzodioxin-6-ylmethanamine;3-fluoro-7-[[(1S)-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylic acid?

The IUPAC name of 2,3-dihydro-1,4-benzodioxin-6-ylmethanamine;3-fluoro-7-[[(1S)-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylic acid (CID 158776304) is 2,3-dihydro-1,4-benzodioxin-6-ylmethanamine;3-fluoro-7-[[(1S)-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylic acid.

What is the SMILES notation for 2,3-dihydro-1,4-benzodioxin-6-ylmethanamine;3-fluoro-7-[[(1S)-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylic acid?

The canonical SMILES for 2,3-dihydro-1,4-benzodioxin-6-ylmethanamine;3-fluoro-7-[[(1S)-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylic acid is Cc1c(C(=O)OC(C)(C)C)ccc2c1CC[C@@H]2NC(=O)c1cc(C(=O)O)nc2c(F)cnn12.NCc1ccc2c(c1)OCCO2.

What is the InChIKey of 2,3-dihydro-1,4-benzodioxin-6-ylmethanamine;3-fluoro-7-[[(1S)-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylic acid?

The InChIKey is IQMYUXYPYHTSQD-NTISSMGPSA-N. The full InChI is InChI=1S/C23H23FN4O5.C9H11NO2/c1-11-12-7-8-16(14(12)6-5-13(11)22(32)33-23(2,3)4)27-20(29)18-9-17(21(30)31)26-19-15(24)10-25-28(18)19;10-6-7-1-2-8-9(5-7)12-4-3-11-8/h5-6,9-10,16H,7-8H2,1-4H3,(H,27,29)(H,30,31);1-2,5H,3-4,6,10H2/t16-;/m0./s1.

What are the key properties of 2,3-dihydro-1,4-benzodioxin-6-ylmethanamine;3-fluoro-7-[[(1S)-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylic acid?

2,3-dihydro-1,4-benzodioxin-6-ylmethanamine;3-fluoro-7-[[(1S)-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylic acid has a molecular weight of 619.65 g/mol, XLogP of 4.16, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3-dihydro-1,4-benzodioxin-6-ylmethanamine;3-fluoro-7-[[(1S)-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 158776304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).