2-[3-[4-[5-[(4-methoxycarbonyl-3-pyridinyl)amino]-1-methylpyrazol-3-yl]phenyl]propyl]-5-[(1-methyl-3-phenylpyrazol-5-yl)amino]pyridine-4-carboxylic acid

C36H34N8O4 — CID 145048743

About 2-[3-[4-[5-[(4-methoxycarbonyl-3-pyridinyl)amino]-1-methylpyrazol-3-yl]phenyl]propyl]-5-[(1-methyl-3-phenylpyrazol-5-yl)amino]pyridine-4-carboxylic acid

2-[3-[4-[5-[(4-methoxycarbonyl-3-pyridinyl)amino]-1-methylpyrazol-3-yl]phenyl]propyl]-5-[(1-methyl-3-phenylpyrazol-5-yl)amino]pyridine-4-carboxylic acid (PubChem CID 145048743) has the molecular formula C36H34N8O4 and a molecular weight of 642.72 g/mol. Its IUPAC name is 2-[3-[4-[5-[(4-methoxycarbonyl-3-pyridinyl)amino]-1-methylpyrazol-3-yl]phenyl]propyl]-5-[(1-methyl-3-phenylpyrazol-5-yl)amino]pyridine-4-carboxylic acid.

Molecular Properties

• Compound Name: 2-[3-[4-[5-[(4-methoxycarbonyl-3-pyridinyl)amino]-1-methylpyrazol-3-yl]phenyl]propyl]-5-[(1-methyl-3-phenylpyrazol-5-yl)amino]pyridine-4-carboxylic acid
• PubChem CID: 145048743
• Molecular Formula: C36H34N8O4
• Molecular Weight: 642.72 g/mol
• Exact Mass: 642.27
• IUPAC Name: 2-[3-[4-[5-[(4-methoxycarbonyl-3-pyridinyl)amino]-1-methylpyrazol-3-yl]phenyl]propyl]-5-[(1-methyl-3-phenylpyrazol-5-yl)amino]pyridine-4-carboxylic acid
• SMILES: COC(=O)c1ccncc1Nc1cc(-c2ccc(CCCc3cc(C(=O)O)c(Nc4cc(-c5ccccc5)nn4C)cn3)cc2)nn1C
• InChI: InChI=1S/C36H34N8O4/c1-43-33(39-31-21-37-17-16-27(31)36(47)48-3)20-30(42-43)25-14-12-23(13-15-25)8-7-11-26-18-28(35(45)46)32(22-38-26)40-34-19-29(41-44(34)2)24-9-5-4-6-10-24/h4-6,9-10,12-22,39-40H,7-8,11H2,1-3H3,(H,45,46)
• InChIKey: MSZRXCWWQHPDFZ-UHFFFAOYSA-N
• XLogP: 6.42
• TPSA: 149.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	642.72
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[5-[(4-methoxycarbonyl-3-pyridinyl)amino]-1-methylpyrazol-3-yl]phenyl]propyl]-5-[(1-methyl-3-phenylpyrazol-5-yl)amino]pyridine-4-carboxylic acid?

The IUPAC name of 2-[3-[4-[5-[(4-methoxycarbonyl-3-pyridinyl)amino]-1-methylpyrazol-3-yl]phenyl]propyl]-5-[(1-methyl-3-phenylpyrazol-5-yl)amino]pyridine-4-carboxylic acid (CID 145048743) is 2-[3-[4-[5-[(4-methoxycarbonyl-3-pyridinyl)amino]-1-methylpyrazol-3-yl]phenyl]propyl]-5-[(1-methyl-3-phenylpyrazol-5-yl)amino]pyridine-4-carboxylic acid.

What is the SMILES notation for 2-[3-[4-[5-[(4-methoxycarbonyl-3-pyridinyl)amino]-1-methylpyrazol-3-yl]phenyl]propyl]-5-[(1-methyl-3-phenylpyrazol-5-yl)amino]pyridine-4-carboxylic acid?

The canonical SMILES for 2-[3-[4-[5-[(4-methoxycarbonyl-3-pyridinyl)amino]-1-methylpyrazol-3-yl]phenyl]propyl]-5-[(1-methyl-3-phenylpyrazol-5-yl)amino]pyridine-4-carboxylic acid is COC(=O)c1ccncc1Nc1cc(-c2ccc(CCCc3cc(C(=O)O)c(Nc4cc(-c5ccccc5)nn4C)cn3)cc2)nn1C.

What is the InChIKey of 2-[3-[4-[5-[(4-methoxycarbonyl-3-pyridinyl)amino]-1-methylpyrazol-3-yl]phenyl]propyl]-5-[(1-methyl-3-phenylpyrazol-5-yl)amino]pyridine-4-carboxylic acid?

The InChIKey is MSZRXCWWQHPDFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34N8O4/c1-43-33(39-31-21-37-17-16-27(31)36(47)48-3)20-30(42-43)25-14-12-23(13-15-25)8-7-11-26-18-28(35(45)46)32(22-38-26)40-34-19-29(41-44(34)2)24-9-5-4-6-10-24/h4-6,9-10,12-22,39-40H,7-8,11H2,1-3H3,(H,45,46).

What are the key properties of 2-[3-[4-[5-[(4-methoxycarbonyl-3-pyridinyl)amino]-1-methylpyrazol-3-yl]phenyl]propyl]-5-[(1-methyl-3-phenylpyrazol-5-yl)amino]pyridine-4-carboxylic acid?

2-[3-[4-[5-[(4-methoxycarbonyl-3-pyridinyl)amino]-1-methylpyrazol-3-yl]phenyl]propyl]-5-[(1-methyl-3-phenylpyrazol-5-yl)amino]pyridine-4-carboxylic acid has a molecular weight of 642.72 g/mol, XLogP of 6.42, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[4-[5-[(4-methoxycarbonyl-3-pyridinyl)amino]-1-methylpyrazol-3-yl]phenyl]propyl]-5-[(1-methyl-3-phenylpyrazol-5-yl)amino]pyridine-4-carboxylic acid is sourced from PubChem (CID 145048743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).