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

C27H24FN7O4 — CID 122520669

About 4-[[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-3-yl]amino]-N-ethyl-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]-N-ethyl-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-methylpyrimidine-5-carboxamide (PubChem CID 122520669) has the molecular formula C27H24FN7O4 and a molecular weight of 529.53 g/mol. Its IUPAC name is 4-[[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-3-yl]amino]-N-ethyl-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]-N-ethyl-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-methylpyrimidine-5-carboxamide
• PubChem CID: 122520669
• Molecular Formula: C27H24FN7O4
• Molecular Weight: 529.53 g/mol
• Exact Mass: 529.19
• IUPAC Name: 4-[[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-3-yl]amino]-N-ethyl-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-methylpyrimidine-5-carboxamide
• SMILES: CCN(C)C(=O)c1c(Nc2cc(-c3ccc4c(c3)OCO4)[nH]n2)ncnc1Oc1ccc2[nH]c(C)cc2c1F
• InChI: InChI=1S/C27H24FN7O4/c1-4-35(3)27(36)23-25(32-22-11-18(33-34-22)15-5-7-19-21(10-15)38-13-37-19)29-12-30-26(23)39-20-8-6-17-16(24(20)28)9-14(2)31-17/h5-12,31H,4,13H2,1-3H3,(H2,29,30,32,33,34)
• InChIKey: IWQOFBCJYZLDQQ-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 130.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.53
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	3
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]-N-ethyl-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]-N-ethyl-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-methylpyrimidine-5-carboxamide (CID 122520669) is 4-[[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-3-yl]amino]-N-ethyl-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]-N-ethyl-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]-N-ethyl-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-methylpyrimidine-5-carboxamide is CCN(C)C(=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]-N-ethyl-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-methylpyrimidine-5-carboxamide?

The InChIKey is IWQOFBCJYZLDQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FN7O4/c1-4-35(3)27(36)23-25(32-22-11-18(33-34-22)15-5-7-19-21(10-15)38-13-37-19)29-12-30-26(23)39-20-8-6-17-16(24(20)28)9-14(2)31-17/h5-12,31H,4,13H2,1-3H3,(H2,29,30,32,33,34).

What are the key properties of 4-[[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-3-yl]amino]-N-ethyl-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]-N-ethyl-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-methylpyrimidine-5-carboxamide has a molecular weight of 529.53 g/mol, XLogP of 5.15, 7 rotatable bonds, 3 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]-N-ethyl-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-methylpyrimidine-5-carboxamide is sourced from PubChem (CID 122520669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).