6-[4-(4-carbamoyl-3-fluorophenyl)piperazin-1-yl]-N-(5-hydroxy-2-adamantyl)pyridine-2-carboxamide

C27H32FN5O3 — CID 54590965

IUPAC6-[4-(4-carbamoyl-3-fluorophenyl)piperazin-1-yl]-N-(5-hydroxy-2-adamantyl)pyridine-2-carboxamide
SMILESNC(=O)c1ccc(N2CCN(c3cccc(C(=O)NC4C5CC6CC4CC(O)(C6)C5)n3)CC2)cc1F
InChIInChI=1S/C27H32FN5O3/c28-21-12-19(4-5-20(21)25(29)34)32-6-8-33(9-7-32)23-3-1-2-22(30-23)26(35)31-24-17-10-16-11-18(24)15-27(36,13-16)14-17/h1-5,12,16-18,24,36H,6-11,13-15H2,(H2,29,34)(H,31,35)
InChIKeyVMFSXMKOTZCREE-UHFFFAOYSA-N
MW493.58 g/mol
LogP2.32
Rot. Bonds5

About 6-[4-(4-carbamoyl-3-fluorophenyl)piperazin-1-yl]-N-(5-hydroxy-2-adamantyl)pyridine-2-carboxamide

6-[4-(4-carbamoyl-3-fluorophenyl)piperazin-1-yl]-N-(5-hydroxy-2-adamantyl)pyridine-2-carboxamide (PubChem CID 54590965) has the molecular formula C27H32FN5O3 and a molecular weight of 493.58 g/mol. Its IUPAC name is 6-[4-(4-carbamoyl-3-fluorophenyl)piperazin-1-yl]-N-(5-hydroxy-2-adamantyl)pyridine-2-carboxamide.

Molecular Properties

Compound Name6-[4-(4-carbamoyl-3-fluorophenyl)piperazin-1-yl]-N-(5-hydroxy-2-adamantyl)pyridine-2-carboxamide
PubChem CID54590965
Molecular FormulaC27H32FN5O3
Molecular Weight493.58 g/mol
Exact Mass493.25
IUPAC Name6-[4-(4-carbamoyl-3-fluorophenyl)piperazin-1-yl]-N-(5-hydroxy-2-adamantyl)pyridine-2-carboxamide
SMILESNC(=O)c1ccc(N2CCN(c3cccc(C(=O)NC4C5CC6CC4CC(O)(C6)C5)n3)CC2)cc1F
InChIInChI=1S/C27H32FN5O3/c28-21-12-19(4-5-20(21)25(29)34)32-6-8-33(9-7-32)23-3-1-2-22(30-23)26(35)31-24-17-10-16-11-18(24)15-27(36,13-16)14-17/h1-5,12,16-18,24,36H,6-11,13-15H2,(H2,29,34)(H,31,35)
InChIKeyVMFSXMKOTZCREE-UHFFFAOYSA-N
XLogP2.32
TPSA111.79 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.58
LogP ≤ 52.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[4-(4-carbamoyl-3-fluorophenyl)piperazin-1-yl]-N-(5-hydroxy-2-adamantyl)pyridine-2-carboxamide?
The IUPAC name of 6-[4-(4-carbamoyl-3-fluorophenyl)piperazin-1-yl]-N-(5-hydroxy-2-adamantyl)pyridine-2-carboxamide (CID 54590965) is 6-[4-(4-carbamoyl-3-fluorophenyl)piperazin-1-yl]-N-(5-hydroxy-2-adamantyl)pyridine-2-carboxamide.
What is the SMILES notation for 6-[4-(4-carbamoyl-3-fluorophenyl)piperazin-1-yl]-N-(5-hydroxy-2-adamantyl)pyridine-2-carboxamide?
The canonical SMILES for 6-[4-(4-carbamoyl-3-fluorophenyl)piperazin-1-yl]-N-(5-hydroxy-2-adamantyl)pyridine-2-carboxamide is NC(=O)c1ccc(N2CCN(c3cccc(C(=O)NC4C5CC6CC4CC(O)(C6)C5)n3)CC2)cc1F.
What is the InChIKey of 6-[4-(4-carbamoyl-3-fluorophenyl)piperazin-1-yl]-N-(5-hydroxy-2-adamantyl)pyridine-2-carboxamide?
The InChIKey is VMFSXMKOTZCREE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32FN5O3/c28-21-12-19(4-5-20(21)25(29)34)32-6-8-33(9-7-32)23-3-1-2-22(30-23)26(35)31-24-17-10-16-11-18(24)15-27(36,13-16)14-17/h1-5,12,16-18,24,36H,6-11,13-15H2,(H2,29,34)(H,31,35).
What are the key properties of 6-[4-(4-carbamoyl-3-fluorophenyl)piperazin-1-yl]-N-(5-hydroxy-2-adamantyl)pyridine-2-carboxamide?
6-[4-(4-carbamoyl-3-fluorophenyl)piperazin-1-yl]-N-(5-hydroxy-2-adamantyl)pyridine-2-carboxamide has a molecular weight of 493.58 g/mol, XLogP of 2.32, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(4-carbamoyl-3-fluorophenyl)piperazin-1-yl]-N-(5-hydroxy-2-adamantyl)pyridine-2-carboxamide is sourced from PubChem (CID 54590965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).