[1-[5-[[2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carbonyl]amino]-2,7-dimethylindazol-4-yl]pyrrolidin-3-yl]carbamic acid

C26H26FN7O4 — CID 139413960

About [1-[5-[[2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carbonyl]amino]-2,7-dimethylindazol-4-yl]pyrrolidin-3-yl]carbamic acid

[1-[5-[[2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carbonyl]amino]-2,7-dimethylindazol-4-yl]pyrrolidin-3-yl]carbamic acid (PubChem CID 139413960) has the molecular formula C26H26FN7O4 and a molecular weight of 519.54 g/mol. Its IUPAC name is [1-[5-[[2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carbonyl]amino]-2,7-dimethylindazol-4-yl]pyrrolidin-3-yl]carbamic acid.

Molecular Properties

• Compound Name: [1-[5-[[2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carbonyl]amino]-2,7-dimethylindazol-4-yl]pyrrolidin-3-yl]carbamic acid
• PubChem CID: 139413960
• Molecular Formula: C26H26FN7O4
• Molecular Weight: 519.54 g/mol
• Exact Mass: 519.20
• IUPAC Name: [1-[5-[[2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carbonyl]amino]-2,7-dimethylindazol-4-yl]pyrrolidin-3-yl]carbamic acid
• SMILES: COc1cccc(F)c1-c1nccc(C(=O)Nc2cc(C)c3nn(C)cc3c2N2CCC(NC(=O)O)C2)n1
• InChI: InChI=1S/C26H26FN7O4/c1-14-11-19(23(16-13-33(2)32-22(14)16)34-10-8-15(12-34)29-26(36)37)31-25(35)18-7-9-28-24(30-18)21-17(27)5-4-6-20(21)38-3/h4-7,9,11,13,15,29H,8,10,12H2,1-3H3,(H,31,35)(H,36,37)
• InChIKey: OIBOEMAEOUFXTQ-UHFFFAOYSA-N
• XLogP: 3.59
• TPSA: 134.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.54
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [1-[5-[[2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carbonyl]amino]-2,7-dimethylindazol-4-yl]pyrrolidin-3-yl]carbamic acid?

The IUPAC name of [1-[5-[[2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carbonyl]amino]-2,7-dimethylindazol-4-yl]pyrrolidin-3-yl]carbamic acid (CID 139413960) is [1-[5-[[2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carbonyl]amino]-2,7-dimethylindazol-4-yl]pyrrolidin-3-yl]carbamic acid.

What is the SMILES notation for [1-[5-[[2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carbonyl]amino]-2,7-dimethylindazol-4-yl]pyrrolidin-3-yl]carbamic acid?

The canonical SMILES for [1-[5-[[2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carbonyl]amino]-2,7-dimethylindazol-4-yl]pyrrolidin-3-yl]carbamic acid is COc1cccc(F)c1-c1nccc(C(=O)Nc2cc(C)c3nn(C)cc3c2N2CCC(NC(=O)O)C2)n1.

What is the InChIKey of [1-[5-[[2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carbonyl]amino]-2,7-dimethylindazol-4-yl]pyrrolidin-3-yl]carbamic acid?

The InChIKey is OIBOEMAEOUFXTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN7O4/c1-14-11-19(23(16-13-33(2)32-22(14)16)34-10-8-15(12-34)29-26(36)37)31-25(35)18-7-9-28-24(30-18)21-17(27)5-4-6-20(21)38-3/h4-7,9,11,13,15,29H,8,10,12H2,1-3H3,(H,31,35)(H,36,37).

What are the key properties of [1-[5-[[2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carbonyl]amino]-2,7-dimethylindazol-4-yl]pyrrolidin-3-yl]carbamic acid?

[1-[5-[[2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carbonyl]amino]-2,7-dimethylindazol-4-yl]pyrrolidin-3-yl]carbamic acid has a molecular weight of 519.54 g/mol, XLogP of 3.59, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[5-[[2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carbonyl]amino]-2,7-dimethylindazol-4-yl]pyrrolidin-3-yl]carbamic acid is sourced from PubChem (CID 139413960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).