propan-2-yl 3-[6-[[(4-pyrazol-1-ylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]propanoate

C27H29N5O4S — CID 146834215

About propan-2-yl 3-[6-[[(4-pyrazol-1-ylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]propanoate

propan-2-yl 3-[6-[[(4-pyrazol-1-ylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]propanoate (PubChem CID 146834215) has the molecular formula C27H29N5O4S and a molecular weight of 519.63 g/mol. Its IUPAC name is propan-2-yl 3-[6-[[(4-pyrazol-1-ylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]propanoate.

Molecular Properties

• Compound Name: propan-2-yl 3-[6-[[(4-pyrazol-1-ylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]propanoate
• PubChem CID: 146834215
• Molecular Formula: C27H29N5O4S
• Molecular Weight: 519.63 g/mol
• Exact Mass: 519.19
• IUPAC Name: propan-2-yl 3-[6-[[(4-pyrazol-1-ylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]propanoate
• SMILES: CC(C)OC(=O)CCc1cccc(CN(Cc2ccc(-n3cccn3)cc2)S(=O)(=O)c2cccnc2)n1
• InChI: InChI=1S/C27H29N5O4S/c1-21(2)36-27(33)14-11-23-6-3-7-24(30-23)20-31(37(34,35)26-8-4-15-28-18-26)19-22-9-12-25(13-10-22)32-17-5-16-29-32/h3-10,12-13,15-18,21H,11,14,19-20H2,1-2H3
• InChIKey: SEUJAHJYPCBVMR-UHFFFAOYSA-N
• XLogP: 3.94
• TPSA: 107.28 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.63
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-[6-[[(4-pyrazol-1-ylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]propanoate?

The IUPAC name of propan-2-yl 3-[6-[[(4-pyrazol-1-ylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]propanoate (CID 146834215) is propan-2-yl 3-[6-[[(4-pyrazol-1-ylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]propanoate.

What is the SMILES notation for propan-2-yl 3-[6-[[(4-pyrazol-1-ylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]propanoate?

The canonical SMILES for propan-2-yl 3-[6-[[(4-pyrazol-1-ylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]propanoate is CC(C)OC(=O)CCc1cccc(CN(Cc2ccc(-n3cccn3)cc2)S(=O)(=O)c2cccnc2)n1.

What is the InChIKey of propan-2-yl 3-[6-[[(4-pyrazol-1-ylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]propanoate?

The InChIKey is SEUJAHJYPCBVMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O4S/c1-21(2)36-27(33)14-11-23-6-3-7-24(30-23)20-31(37(34,35)26-8-4-15-28-18-26)19-22-9-12-25(13-10-22)32-17-5-16-29-32/h3-10,12-13,15-18,21H,11,14,19-20H2,1-2H3.

What are the key properties of propan-2-yl 3-[6-[[(4-pyrazol-1-ylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]propanoate?

propan-2-yl 3-[6-[[(4-pyrazol-1-ylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]propanoate has a molecular weight of 519.63 g/mol, XLogP of 3.94, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 3-[6-[[(4-pyrazol-1-ylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]propanoate is sourced from PubChem (CID 146834215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).