4-[(3R)-3-aminopiperidin-1-yl]-5-[[2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carbonyl]amino]-N,2-dimethylindazole-7-carboxamide

C27H29FN8O3 — CID 139413866

About 4-[(3R)-3-aminopiperidin-1-yl]-5-[[2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carbonyl]amino]-N,2-dimethylindazole-7-carboxamide

4-[(3R)-3-aminopiperidin-1-yl]-5-[[2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carbonyl]amino]-N,2-dimethylindazole-7-carboxamide (PubChem CID 139413866) has the molecular formula C27H29FN8O3 and a molecular weight of 532.58 g/mol. Its IUPAC name is 4-[(3R)-3-aminopiperidin-1-yl]-5-[[2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carbonyl]amino]-N,2-dimethylindazole-7-carboxamide.

Molecular Properties

• Compound Name: 4-[(3R)-3-aminopiperidin-1-yl]-5-[[2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carbonyl]amino]-N,2-dimethylindazole-7-carboxamide
• PubChem CID: 139413866
• Molecular Formula: C27H29FN8O3
• Molecular Weight: 532.58 g/mol
• Exact Mass: 532.23
• IUPAC Name: 4-[(3R)-3-aminopiperidin-1-yl]-5-[[2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carbonyl]amino]-N,2-dimethylindazole-7-carboxamide
• SMILES: CNC(=O)c1cc(NC(=O)c2ccnc(-c3c(F)cccc3OC)n2)c(N2CCC[C@@H](N)C2)c2cn(C)nc12
• InChI: InChI=1S/C27H29FN8O3/c1-30-26(37)16-12-20(24(17-14-35(2)34-23(16)17)36-11-5-6-15(29)13-36)33-27(38)19-9-10-31-25(32-19)22-18(28)7-4-8-21(22)39-3/h4,7-10,12,14-15H,5-6,11,13,29H2,1-3H3,(H,30,37)(H,33,38)/t15-/m1/s1
• InChIKey: KORLDEJDXJLEOM-OAHLLOKOSA-N
• XLogP: 2.72
• TPSA: 140.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.58
LogP ≤ 5	2.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-3-aminopiperidin-1-yl]-5-[[2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carbonyl]amino]-N,2-dimethylindazole-7-carboxamide?

The IUPAC name of 4-[(3R)-3-aminopiperidin-1-yl]-5-[[2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carbonyl]amino]-N,2-dimethylindazole-7-carboxamide (CID 139413866) is 4-[(3R)-3-aminopiperidin-1-yl]-5-[[2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carbonyl]amino]-N,2-dimethylindazole-7-carboxamide.

What is the SMILES notation for 4-[(3R)-3-aminopiperidin-1-yl]-5-[[2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carbonyl]amino]-N,2-dimethylindazole-7-carboxamide?

The canonical SMILES for 4-[(3R)-3-aminopiperidin-1-yl]-5-[[2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carbonyl]amino]-N,2-dimethylindazole-7-carboxamide is CNC(=O)c1cc(NC(=O)c2ccnc(-c3c(F)cccc3OC)n2)c(N2CCC[C@@H](N)C2)c2cn(C)nc12.

What is the InChIKey of 4-[(3R)-3-aminopiperidin-1-yl]-5-[[2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carbonyl]amino]-N,2-dimethylindazole-7-carboxamide?

The InChIKey is KORLDEJDXJLEOM-OAHLLOKOSA-N. The full InChI is InChI=1S/C27H29FN8O3/c1-30-26(37)16-12-20(24(17-14-35(2)34-23(16)17)36-11-5-6-15(29)13-36)33-27(38)19-9-10-31-25(32-19)22-18(28)7-4-8-21(22)39-3/h4,7-10,12,14-15H,5-6,11,13,29H2,1-3H3,(H,30,37)(H,33,38)/t15-/m1/s1.

What are the key properties of 4-[(3R)-3-aminopiperidin-1-yl]-5-[[2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carbonyl]amino]-N,2-dimethylindazole-7-carboxamide?

4-[(3R)-3-aminopiperidin-1-yl]-5-[[2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carbonyl]amino]-N,2-dimethylindazole-7-carboxamide has a molecular weight of 532.58 g/mol, XLogP of 2.72, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3R)-3-aminopiperidin-1-yl]-5-[[2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carbonyl]amino]-N,2-dimethylindazole-7-carboxamide is sourced from PubChem (CID 139413866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).