3-methyl-2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]benzoyl]amino]-6-[4-(2-pyridin-3-ylethynyl)phenyl]pyridine-4-carboxylic acid

C32H27N3O5 — CID 68795716

About 3-methyl-2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]benzoyl]amino]-6-[4-(2-pyridin-3-ylethynyl)phenyl]pyridine-4-carboxylic acid

3-methyl-2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]benzoyl]amino]-6-[4-(2-pyridin-3-ylethynyl)phenyl]pyridine-4-carboxylic acid (PubChem CID 68795716) has the molecular formula C32H27N3O5 and a molecular weight of 533.58 g/mol. Its IUPAC name is 3-methyl-2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]benzoyl]amino]-6-[4-(2-pyridin-3-ylethynyl)phenyl]pyridine-4-carboxylic acid.

Molecular Properties

• Compound Name: 3-methyl-2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]benzoyl]amino]-6-[4-(2-pyridin-3-ylethynyl)phenyl]pyridine-4-carboxylic acid
• PubChem CID: 68795716
• Molecular Formula: C32H27N3O5
• Molecular Weight: 533.58 g/mol
• Exact Mass: 533.20
• IUPAC Name: 3-methyl-2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]benzoyl]amino]-6-[4-(2-pyridin-3-ylethynyl)phenyl]pyridine-4-carboxylic acid
• SMILES: Cc1c(C(=O)O)cc(-c2ccc(C#Cc3cccnc3)cc2)nc1NC(=O)c1ccc(C(=O)OC(C)(C)C)cc1
• InChI: InChI=1S/C32H27N3O5/c1-20-26(30(37)38)18-27(23-11-9-21(10-12-23)7-8-22-6-5-17-33-19-22)34-28(20)35-29(36)24-13-15-25(16-14-24)31(39)40-32(2,3)4/h5-6,9-19H,1-4H3,(H,37,38)(H,34,35,36)
• InChIKey: KYPTUWLVQBNHAF-UHFFFAOYSA-N
• XLogP: 5.76
• TPSA: 118.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.58
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]benzoyl]amino]-6-[4-(2-pyridin-3-ylethynyl)phenyl]pyridine-4-carboxylic acid?

The IUPAC name of 3-methyl-2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]benzoyl]amino]-6-[4-(2-pyridin-3-ylethynyl)phenyl]pyridine-4-carboxylic acid (CID 68795716) is 3-methyl-2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]benzoyl]amino]-6-[4-(2-pyridin-3-ylethynyl)phenyl]pyridine-4-carboxylic acid.

What is the SMILES notation for 3-methyl-2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]benzoyl]amino]-6-[4-(2-pyridin-3-ylethynyl)phenyl]pyridine-4-carboxylic acid?

The canonical SMILES for 3-methyl-2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]benzoyl]amino]-6-[4-(2-pyridin-3-ylethynyl)phenyl]pyridine-4-carboxylic acid is Cc1c(C(=O)O)cc(-c2ccc(C#Cc3cccnc3)cc2)nc1NC(=O)c1ccc(C(=O)OC(C)(C)C)cc1.

What is the InChIKey of 3-methyl-2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]benzoyl]amino]-6-[4-(2-pyridin-3-ylethynyl)phenyl]pyridine-4-carboxylic acid?

The InChIKey is KYPTUWLVQBNHAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27N3O5/c1-20-26(30(37)38)18-27(23-11-9-21(10-12-23)7-8-22-6-5-17-33-19-22)34-28(20)35-29(36)24-13-15-25(16-14-24)31(39)40-32(2,3)4/h5-6,9-19H,1-4H3,(H,37,38)(H,34,35,36).

What are the key properties of 3-methyl-2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]benzoyl]amino]-6-[4-(2-pyridin-3-ylethynyl)phenyl]pyridine-4-carboxylic acid?

3-methyl-2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]benzoyl]amino]-6-[4-(2-pyridin-3-ylethynyl)phenyl]pyridine-4-carboxylic acid has a molecular weight of 533.58 g/mol, XLogP of 5.76, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]benzoyl]amino]-6-[4-(2-pyridin-3-ylethynyl)phenyl]pyridine-4-carboxylic acid is sourced from PubChem (CID 68795716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).