(1S)-1-[[5-(2,1,3-benzothiadiazol-5-ylmethylcarbamoyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid

C26H21N7O4S — CID 59460866

About (1S)-1-[[5-(2,1,3-benzothiadiazol-5-ylmethylcarbamoyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid

(1S)-1-[[5-(2,1,3-benzothiadiazol-5-ylmethylcarbamoyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid (PubChem CID 59460866) has the molecular formula C26H21N7O4S and a molecular weight of 527.57 g/mol. Its IUPAC name is (1S)-1-[[5-(2,1,3-benzothiadiazol-5-ylmethylcarbamoyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid.

Molecular Properties

• Compound Name: (1S)-1-[[5-(2,1,3-benzothiadiazol-5-ylmethylcarbamoyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
• PubChem CID: 59460866
• Molecular Formula: C26H21N7O4S
• Molecular Weight: 527.57 g/mol
• Exact Mass: 527.14
• IUPAC Name: (1S)-1-[[5-(2,1,3-benzothiadiazol-5-ylmethylcarbamoyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
• SMILES: Cc1c(C(=O)O)ccc2c1CC[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc3nsnc3c2)nc2ccnn12
• InChI: InChI=1S/C26H21N7O4S/c1-13-15-5-7-18(17(15)4-3-16(13)26(36)37)30-25(35)22-11-21(29-23-8-9-28-33(22)23)24(34)27-12-14-2-6-19-20(10-14)32-38-31-19/h2-4,6,8-11,18H,5,7,12H2,1H3,(H,27,34)(H,30,35)(H,36,37)/t18-/m0/s1
• InChIKey: CYHYGQUXCPNPMA-SFHVURJKSA-N
• XLogP: 3.09
• TPSA: 151.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.57
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[[5-(2,1,3-benzothiadiazol-5-ylmethylcarbamoyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid?

The IUPAC name of (1S)-1-[[5-(2,1,3-benzothiadiazol-5-ylmethylcarbamoyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid (CID 59460866) is (1S)-1-[[5-(2,1,3-benzothiadiazol-5-ylmethylcarbamoyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid.

What is the SMILES notation for (1S)-1-[[5-(2,1,3-benzothiadiazol-5-ylmethylcarbamoyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid?

The canonical SMILES for (1S)-1-[[5-(2,1,3-benzothiadiazol-5-ylmethylcarbamoyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid is Cc1c(C(=O)O)ccc2c1CC[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc3nsnc3c2)nc2ccnn12.

What is the InChIKey of (1S)-1-[[5-(2,1,3-benzothiadiazol-5-ylmethylcarbamoyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid?

The InChIKey is CYHYGQUXCPNPMA-SFHVURJKSA-N. The full InChI is InChI=1S/C26H21N7O4S/c1-13-15-5-7-18(17(15)4-3-16(13)26(36)37)30-25(35)22-11-21(29-23-8-9-28-33(22)23)24(34)27-12-14-2-6-19-20(10-14)32-38-31-19/h2-4,6,8-11,18H,5,7,12H2,1H3,(H,27,34)(H,30,35)(H,36,37)/t18-/m0/s1.

What are the key properties of (1S)-1-[[5-(2,1,3-benzothiadiazol-5-ylmethylcarbamoyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid?

(1S)-1-[[5-(2,1,3-benzothiadiazol-5-ylmethylcarbamoyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid has a molecular weight of 527.57 g/mol, XLogP of 3.09, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-1-[[5-(2,1,3-benzothiadiazol-5-ylmethylcarbamoyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid is sourced from PubChem (CID 59460866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).