4-[[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-3-yl]amino]-6-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-N,N-dimethylpyrimidine-5-carboxamide

C26H21F2N7O4 — CID 122520577

About 4-[[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-3-yl]amino]-6-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-N,N-dimethylpyrimidine-5-carboxamide

4-[[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-3-yl]amino]-6-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-N,N-dimethylpyrimidine-5-carboxamide (PubChem CID 122520577) has the molecular formula C26H21F2N7O4 and a molecular weight of 533.50 g/mol. Its IUPAC name is 4-[[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-3-yl]amino]-6-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-N,N-dimethylpyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: 4-[[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-3-yl]amino]-6-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-N,N-dimethylpyrimidine-5-carboxamide
• PubChem CID: 122520577
• Molecular Formula: C26H21F2N7O4
• Molecular Weight: 533.50 g/mol
• Exact Mass: 533.16
• IUPAC Name: 4-[[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-3-yl]amino]-6-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-N,N-dimethylpyrimidine-5-carboxamide
• SMILES: Cc1cc2c(F)c(Oc3ncnc(Nc4cc(-c5ccc6c(c5)OCO6)[nH]n4)c3C(=O)N(C)C)cc(F)c2[nH]1
• InChI: InChI=1S/C26H21F2N7O4/c1-12-6-14-22(28)19(8-15(27)23(14)31-12)39-25-21(26(36)35(2)3)24(29-10-30-25)32-20-9-16(33-34-20)13-4-5-17-18(7-13)38-11-37-17/h4-10,31H,11H2,1-3H3,(H2,29,30,32,33,34)
• InChIKey: UYRKECZJPSTJBZ-UHFFFAOYSA-N
• XLogP: 4.90
• TPSA: 130.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.50
LogP ≤ 5	4.90
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]-6-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-N,N-dimethylpyrimidine-5-carboxamide?

The IUPAC name of 4-[[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-3-yl]amino]-6-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-N,N-dimethylpyrimidine-5-carboxamide (CID 122520577) is 4-[[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-3-yl]amino]-6-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-N,N-dimethylpyrimidine-5-carboxamide.

What is the SMILES notation for 4-[[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-3-yl]amino]-6-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-N,N-dimethylpyrimidine-5-carboxamide?

The canonical SMILES for 4-[[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-3-yl]amino]-6-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-N,N-dimethylpyrimidine-5-carboxamide is Cc1cc2c(F)c(Oc3ncnc(Nc4cc(-c5ccc6c(c5)OCO6)[nH]n4)c3C(=O)N(C)C)cc(F)c2[nH]1.

What is the InChIKey of 4-[[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-3-yl]amino]-6-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-N,N-dimethylpyrimidine-5-carboxamide?

The InChIKey is UYRKECZJPSTJBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F2N7O4/c1-12-6-14-22(28)19(8-15(27)23(14)31-12)39-25-21(26(36)35(2)3)24(29-10-30-25)32-20-9-16(33-34-20)13-4-5-17-18(7-13)38-11-37-17/h4-10,31H,11H2,1-3H3,(H2,29,30,32,33,34).

What are the key properties of 4-[[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-3-yl]amino]-6-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-N,N-dimethylpyrimidine-5-carboxamide?

4-[[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-3-yl]amino]-6-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-N,N-dimethylpyrimidine-5-carboxamide has a molecular weight of 533.50 g/mol, XLogP of 4.90, 6 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]-6-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-N,N-dimethylpyrimidine-5-carboxamide is sourced from PubChem (CID 122520577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).