7-[[[(1S)-5-carboxy-4-methyl-2,3-dihydro-1H-inden-1-yl]amino]methyl]-3-[(2-chlorophenyl)carbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylic acid

C26H22ClN5O5 — CID 25054315

About 7-[[[(1S)-5-carboxy-4-methyl-2,3-dihydro-1H-inden-1-yl]amino]methyl]-3-[(2-chlorophenyl)carbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylic acid

7-[[[(1S)-5-carboxy-4-methyl-2,3-dihydro-1H-inden-1-yl]amino]methyl]-3-[(2-chlorophenyl)carbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylic acid (PubChem CID 25054315) has the molecular formula C26H22ClN5O5 and a molecular weight of 519.95 g/mol. Its IUPAC name is 7-[[[(1S)-5-carboxy-4-methyl-2,3-dihydro-1H-inden-1-yl]amino]methyl]-3-[(2-chlorophenyl)carbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylic acid.

Molecular Properties

• Compound Name: 7-[[[(1S)-5-carboxy-4-methyl-2,3-dihydro-1H-inden-1-yl]amino]methyl]-3-[(2-chlorophenyl)carbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylic acid
• PubChem CID: 25054315
• Molecular Formula: C26H22ClN5O5
• Molecular Weight: 519.95 g/mol
• Exact Mass: 519.13
• IUPAC Name: 7-[[[(1S)-5-carboxy-4-methyl-2,3-dihydro-1H-inden-1-yl]amino]methyl]-3-[(2-chlorophenyl)carbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylic acid
• SMILES: Cc1c(C(=O)O)ccc2c1CC[C@@H]2NCc1cc(C(=O)O)nc2c(C(=O)Nc3ccccc3Cl)cnn12
• InChI: InChI=1S/C26H22ClN5O5/c1-13-15-8-9-20(17(15)7-6-16(13)25(34)35)28-11-14-10-22(26(36)37)30-23-18(12-29-32(14)23)24(33)31-21-5-3-2-4-19(21)27/h2-7,10,12,20,28H,8-9,11H2,1H3,(H,31,33)(H,34,35)(H,36,37)/t20-/m0/s1
• InChIKey: RICBKRUGGTWPCY-FQEVSTJZSA-N
• XLogP: 4.12
• TPSA: 145.92 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.95
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 7-[[[(1S)-5-carboxy-4-methyl-2,3-dihydro-1H-inden-1-yl]amino]methyl]-3-[(2-chlorophenyl)carbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylic acid?

The IUPAC name of 7-[[[(1S)-5-carboxy-4-methyl-2,3-dihydro-1H-inden-1-yl]amino]methyl]-3-[(2-chlorophenyl)carbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylic acid (CID 25054315) is 7-[[[(1S)-5-carboxy-4-methyl-2,3-dihydro-1H-inden-1-yl]amino]methyl]-3-[(2-chlorophenyl)carbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylic acid.

What is the SMILES notation for 7-[[[(1S)-5-carboxy-4-methyl-2,3-dihydro-1H-inden-1-yl]amino]methyl]-3-[(2-chlorophenyl)carbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylic acid?

The canonical SMILES for 7-[[[(1S)-5-carboxy-4-methyl-2,3-dihydro-1H-inden-1-yl]amino]methyl]-3-[(2-chlorophenyl)carbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylic acid is Cc1c(C(=O)O)ccc2c1CC[C@@H]2NCc1cc(C(=O)O)nc2c(C(=O)Nc3ccccc3Cl)cnn12.

What is the InChIKey of 7-[[[(1S)-5-carboxy-4-methyl-2,3-dihydro-1H-inden-1-yl]amino]methyl]-3-[(2-chlorophenyl)carbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylic acid?

The InChIKey is RICBKRUGGTWPCY-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H22ClN5O5/c1-13-15-8-9-20(17(15)7-6-16(13)25(34)35)28-11-14-10-22(26(36)37)30-23-18(12-29-32(14)23)24(33)31-21-5-3-2-4-19(21)27/h2-7,10,12,20,28H,8-9,11H2,1H3,(H,31,33)(H,34,35)(H,36,37)/t20-/m0/s1.

What are the key properties of 7-[[[(1S)-5-carboxy-4-methyl-2,3-dihydro-1H-inden-1-yl]amino]methyl]-3-[(2-chlorophenyl)carbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylic acid?

7-[[[(1S)-5-carboxy-4-methyl-2,3-dihydro-1H-inden-1-yl]amino]methyl]-3-[(2-chlorophenyl)carbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylic acid has a molecular weight of 519.95 g/mol, XLogP of 4.12, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[[[(1S)-5-carboxy-4-methyl-2,3-dihydro-1H-inden-1-yl]amino]methyl]-3-[(2-chlorophenyl)carbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 25054315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).