4-[[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-3-yl]amino]-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-methylpyrimidine-5-carboxamide

C25H20FN7O4 — CID 122520534

About 4-[[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-3-yl]amino]-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-methylpyrimidine-5-carboxamide

4-[[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-3-yl]amino]-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-methylpyrimidine-5-carboxamide (PubChem CID 122520534) has the molecular formula C25H20FN7O4 and a molecular weight of 501.48 g/mol. Its IUPAC name is 4-[[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-3-yl]amino]-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-methylpyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: 4-[[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-3-yl]amino]-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-methylpyrimidine-5-carboxamide
• PubChem CID: 122520534
• Molecular Formula: C25H20FN7O4
• Molecular Weight: 501.48 g/mol
• Exact Mass: 501.16
• IUPAC Name: 4-[[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-3-yl]amino]-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-methylpyrimidine-5-carboxamide
• SMILES: CNC(=O)c1c(Nc2cc(-c3ccc4c(c3)OCO4)[nH]n2)ncnc1Oc1ccc2[nH]c(C)cc2c1F
• InChI: InChI=1S/C25H20FN7O4/c1-12-7-14-15(30-12)4-6-18(22(14)26)37-25-21(24(34)27-2)23(28-10-29-25)31-20-9-16(32-33-20)13-3-5-17-19(8-13)36-11-35-17/h3-10,30H,11H2,1-2H3,(H,27,34)(H2,28,29,31,32,33)
• InChIKey: IMJCCTSQNJDKEZ-UHFFFAOYSA-N
• XLogP: 4.42
• TPSA: 139.07 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.48
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-3-yl]amino]-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-methylpyrimidine-5-carboxamide?

The IUPAC name of 4-[[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-3-yl]amino]-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-methylpyrimidine-5-carboxamide (CID 122520534) is 4-[[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-3-yl]amino]-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-methylpyrimidine-5-carboxamide.

What is the SMILES notation for 4-[[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-3-yl]amino]-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-methylpyrimidine-5-carboxamide?

The canonical SMILES for 4-[[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-3-yl]amino]-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-methylpyrimidine-5-carboxamide is CNC(=O)c1c(Nc2cc(-c3ccc4c(c3)OCO4)[nH]n2)ncnc1Oc1ccc2[nH]c(C)cc2c1F.

What is the InChIKey of 4-[[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-3-yl]amino]-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-methylpyrimidine-5-carboxamide?

The InChIKey is IMJCCTSQNJDKEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20FN7O4/c1-12-7-14-15(30-12)4-6-18(22(14)26)37-25-21(24(34)27-2)23(28-10-29-25)31-20-9-16(32-33-20)13-3-5-17-19(8-13)36-11-35-17/h3-10,30H,11H2,1-2H3,(H,27,34)(H2,28,29,31,32,33).

What are the key properties of 4-[[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-3-yl]amino]-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-methylpyrimidine-5-carboxamide?

4-[[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-3-yl]amino]-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-methylpyrimidine-5-carboxamide has a molecular weight of 501.48 g/mol, XLogP of 4.42, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-3-yl]amino]-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-methylpyrimidine-5-carboxamide is sourced from PubChem (CID 122520534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).