3-[2-[(5-chloro-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]indole-1-carboxylic acid

C25H28ClN5O4 — CID 135376730

About 3-[2-[(5-chloro-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]indole-1-carboxylic acid

3-[2-[(5-chloro-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]indole-1-carboxylic acid (PubChem CID 135376730) has the molecular formula C25H28ClN5O4 and a molecular weight of 497.98 g/mol. Its IUPAC name is 3-[2-[(5-chloro-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]indole-1-carboxylic acid.

Molecular Properties

• Compound Name: 3-[2-[(5-chloro-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]indole-1-carboxylic acid
• PubChem CID: 135376730
• Molecular Formula: C25H28ClN5O4
• Molecular Weight: 497.98 g/mol
• Exact Mass: 497.18
• IUPAC Name: 3-[2-[(5-chloro-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]indole-1-carboxylic acid
• SMILES: CC(C)c1cnn2c(N(CCc3cn(C(=O)O)c4ccccc34)C(=O)OC(C)(C)C)cc(Cl)nc12
• InChI: InChI=1S/C25H28ClN5O4/c1-15(2)18-13-27-31-21(12-20(26)28-22(18)31)29(24(34)35-25(3,4)5)11-10-16-14-30(23(32)33)19-9-7-6-8-17(16)19/h6-9,12-15H,10-11H2,1-5H3,(H,32,33)
• InChIKey: SIONKQPSNNWPTJ-UHFFFAOYSA-N
• XLogP: 5.97
• TPSA: 101.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.98
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(5-chloro-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]indole-1-carboxylic acid?

The IUPAC name of 3-[2-[(5-chloro-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]indole-1-carboxylic acid (CID 135376730) is 3-[2-[(5-chloro-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]indole-1-carboxylic acid.

What is the SMILES notation for 3-[2-[(5-chloro-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]indole-1-carboxylic acid?

The canonical SMILES for 3-[2-[(5-chloro-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]indole-1-carboxylic acid is CC(C)c1cnn2c(N(CCc3cn(C(=O)O)c4ccccc34)C(=O)OC(C)(C)C)cc(Cl)nc12.

What is the InChIKey of 3-[2-[(5-chloro-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]indole-1-carboxylic acid?

The InChIKey is SIONKQPSNNWPTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClN5O4/c1-15(2)18-13-27-31-21(12-20(26)28-22(18)31)29(24(34)35-25(3,4)5)11-10-16-14-30(23(32)33)19-9-7-6-8-17(16)19/h6-9,12-15H,10-11H2,1-5H3,(H,32,33).

What are the key properties of 3-[2-[(5-chloro-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]indole-1-carboxylic acid?

3-[2-[(5-chloro-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]indole-1-carboxylic acid has a molecular weight of 497.98 g/mol, XLogP of 5.97, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[(5-chloro-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]indole-1-carboxylic acid is sourced from PubChem (CID 135376730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).