1-[(4-fluorophenyl)methyl]-N-[(2S)-1-[3-(2-hydroxyethylcarbamoyl)piperidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]indazole-3-carboxamide

C29H36FN5O4 — CID 58124211

About 1-[(4-fluorophenyl)methyl]-N-[(2S)-1-[3-(2-hydroxyethylcarbamoyl)piperidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]indazole-3-carboxamide

1-[(4-fluorophenyl)methyl]-N-[(2S)-1-[3-(2-hydroxyethylcarbamoyl)piperidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]indazole-3-carboxamide (PubChem CID 58124211) has the molecular formula C29H36FN5O4 and a molecular weight of 537.64 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-N-[(2S)-1-[3-(2-hydroxyethylcarbamoyl)piperidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]indazole-3-carboxamide.

Molecular Properties

• Compound Name: 1-[(4-fluorophenyl)methyl]-N-[(2S)-1-[3-(2-hydroxyethylcarbamoyl)piperidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]indazole-3-carboxamide
• PubChem CID: 58124211
• Molecular Formula: C29H36FN5O4
• Molecular Weight: 537.64 g/mol
• Exact Mass: 537.28
• IUPAC Name: 1-[(4-fluorophenyl)methyl]-N-[(2S)-1-[3-(2-hydroxyethylcarbamoyl)piperidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]indazole-3-carboxamide
• SMILES: CC(C)(C)[C@H](NC(=O)c1nn(Cc2ccc(F)cc2)c2ccccc12)C(=O)N1CCCC(C(=O)NCCO)C1
• InChI: InChI=1S/C29H36FN5O4/c1-29(2,3)25(28(39)34-15-6-7-20(18-34)26(37)31-14-16-36)32-27(38)24-22-8-4-5-9-23(22)35(33-24)17-19-10-12-21(30)13-11-19/h4-5,8-13,20,25,36H,6-7,14-18H2,1-3H3,(H,31,37)(H,32,38)/t20?,25-/m1/s1
• InChIKey: GGNPLYHULRQOKZ-GBAXHLBXSA-N
• XLogP: 2.72
• TPSA: 116.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.64
LogP ≤ 5	2.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-N-[(2S)-1-[3-(2-hydroxyethylcarbamoyl)piperidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]indazole-3-carboxamide?

The IUPAC name of 1-[(4-fluorophenyl)methyl]-N-[(2S)-1-[3-(2-hydroxyethylcarbamoyl)piperidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]indazole-3-carboxamide (CID 58124211) is 1-[(4-fluorophenyl)methyl]-N-[(2S)-1-[3-(2-hydroxyethylcarbamoyl)piperidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]indazole-3-carboxamide.

What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-N-[(2S)-1-[3-(2-hydroxyethylcarbamoyl)piperidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]indazole-3-carboxamide?

The canonical SMILES for 1-[(4-fluorophenyl)methyl]-N-[(2S)-1-[3-(2-hydroxyethylcarbamoyl)piperidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]indazole-3-carboxamide is CC(C)(C)[C@H](NC(=O)c1nn(Cc2ccc(F)cc2)c2ccccc12)C(=O)N1CCCC(C(=O)NCCO)C1.

What is the InChIKey of 1-[(4-fluorophenyl)methyl]-N-[(2S)-1-[3-(2-hydroxyethylcarbamoyl)piperidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]indazole-3-carboxamide?

The InChIKey is GGNPLYHULRQOKZ-GBAXHLBXSA-N. The full InChI is InChI=1S/C29H36FN5O4/c1-29(2,3)25(28(39)34-15-6-7-20(18-34)26(37)31-14-16-36)32-27(38)24-22-8-4-5-9-23(22)35(33-24)17-19-10-12-21(30)13-11-19/h4-5,8-13,20,25,36H,6-7,14-18H2,1-3H3,(H,31,37)(H,32,38)/t20?,25-/m1/s1.

What are the key properties of 1-[(4-fluorophenyl)methyl]-N-[(2S)-1-[3-(2-hydroxyethylcarbamoyl)piperidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]indazole-3-carboxamide?

1-[(4-fluorophenyl)methyl]-N-[(2S)-1-[3-(2-hydroxyethylcarbamoyl)piperidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]indazole-3-carboxamide has a molecular weight of 537.64 g/mol, XLogP of 2.72, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4-fluorophenyl)methyl]-N-[(2S)-1-[3-(2-hydroxyethylcarbamoyl)piperidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]indazole-3-carboxamide is sourced from PubChem (CID 58124211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).