6-[4-(2-chloro-4-cyanophenyl)piperazin-1-yl]-N-(5-hydroxy-2-adamantyl)pyridine-2-carboxamide

C27H30ClN5O2 — CID 54590878

IUPAC6-[4-(2-chloro-4-cyanophenyl)piperazin-1-yl]-N-(5-hydroxy-2-adamantyl)pyridine-2-carboxamide
SMILESN#Cc1ccc(N2CCN(c3cccc(C(=O)NC4C5CC6CC4CC(O)(C6)C5)n3)CC2)c(Cl)c1
InChIInChI=1S/C27H30ClN5O2/c28-21-12-17(16-29)4-5-23(21)32-6-8-33(9-7-32)24-3-1-2-22(30-24)26(34)31-25-19-10-18-11-20(25)15-27(35,13-18)14-19/h1-5,12,18-20,25,35H,6-11,13-15H2,(H,31,34)
InChIKeyCVJJQLKQRPNWMH-UHFFFAOYSA-N
MW492.02 g/mol
LogP3.60
Rot. Bonds4

About 6-[4-(2-chloro-4-cyanophenyl)piperazin-1-yl]-N-(5-hydroxy-2-adamantyl)pyridine-2-carboxamide

6-[4-(2-chloro-4-cyanophenyl)piperazin-1-yl]-N-(5-hydroxy-2-adamantyl)pyridine-2-carboxamide (PubChem CID 54590878) has the molecular formula C27H30ClN5O2 and a molecular weight of 492.02 g/mol. Its IUPAC name is 6-[4-(2-chloro-4-cyanophenyl)piperazin-1-yl]-N-(5-hydroxy-2-adamantyl)pyridine-2-carboxamide.

Molecular Properties

Compound Name6-[4-(2-chloro-4-cyanophenyl)piperazin-1-yl]-N-(5-hydroxy-2-adamantyl)pyridine-2-carboxamide
PubChem CID54590878
Molecular FormulaC27H30ClN5O2
Molecular Weight492.02 g/mol
Exact Mass491.21
IUPAC Name6-[4-(2-chloro-4-cyanophenyl)piperazin-1-yl]-N-(5-hydroxy-2-adamantyl)pyridine-2-carboxamide
SMILESN#Cc1ccc(N2CCN(c3cccc(C(=O)NC4C5CC6CC4CC(O)(C6)C5)n3)CC2)c(Cl)c1
InChIInChI=1S/C27H30ClN5O2/c28-21-12-17(16-29)4-5-23(21)32-6-8-33(9-7-32)24-3-1-2-22(30-24)26(34)31-25-19-10-18-11-20(25)15-27(35,13-18)14-19/h1-5,12,18-20,25,35H,6-11,13-15H2,(H,31,34)
InChIKeyCVJJQLKQRPNWMH-UHFFFAOYSA-N
XLogP3.60
TPSA92.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.02
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

6-[4-(4-carbamoylphenyl)piperazin-1-yl]-N-(5-hydroxy-2-adamantyl)pyridine-2-carboxamide
CID 67465189
6-[4-(4-aminophenyl)piperazin-1-yl]-N-(5-hydroxy-2-adamantyl)pyridine-2-carboxamide
CID 54590875
6-[4-(4-cyano-3-fluorophenyl)piperazin-1-yl]-N-(5-hydroxy-2-adamantyl)pyridine-2-carboxamide
CID 54590877
6-[4-(4-carbamoyl-3-fluorophenyl)piperazin-1-yl]-N-(5-hydroxy-2-adamantyl)pyridine-2-carboxamide
CID 54590965
6-[4-(4-carbamoyl-2-chlorophenyl)piperazin-1-yl]-N-(5-hydroxy-2-adamantyl)pyridine-2-carboxamide
CID 54590966
6-[4-(5-cyano-2-pyridinyl)piperazin-1-yl]-N-(5-hydroxy-2-adamantyl)pyridine-2-carboxamide
CID 54591053
N-(5-hydroxy-2-adamantyl)-6-[(2R)-2-methyl-4-[4-(methylcarbamoyl)phenyl]piperazin-1-yl]pyridine-2-carboxamide
CID 54591293
N-(5-hydroxy-2-adamantyl)-6-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]pyridine-2-carboxamide
CID 54591749
N-(5-hydroxy-2-adamantyl)-6-piperidin-1-ylpyridine-2-carboxamide
CID 54591819
N-(5-hydroxy-2-adamantyl)-6-(4-hydroxy-4-methylpiperidin-1-yl)pyridine-2-carboxamide
CID 54591821
6-(4-cyclopropyl-4-hydroxypiperidin-1-yl)-N-(5-hydroxy-2-adamantyl)pyridine-2-carboxamide
CID 54591822
N-(5-hydroxy-2-adamantyl)-6-[4-(hydroxymethyl)piperidin-1-yl]pyridine-2-carboxamide
CID 54591824

Frequently Asked Questions

What is the IUPAC name of 6-[4-(2-chloro-4-cyanophenyl)piperazin-1-yl]-N-(5-hydroxy-2-adamantyl)pyridine-2-carboxamide?
The IUPAC name of 6-[4-(2-chloro-4-cyanophenyl)piperazin-1-yl]-N-(5-hydroxy-2-adamantyl)pyridine-2-carboxamide (CID 54590878) is 6-[4-(2-chloro-4-cyanophenyl)piperazin-1-yl]-N-(5-hydroxy-2-adamantyl)pyridine-2-carboxamide.
What is the SMILES notation for 6-[4-(2-chloro-4-cyanophenyl)piperazin-1-yl]-N-(5-hydroxy-2-adamantyl)pyridine-2-carboxamide?
The canonical SMILES for 6-[4-(2-chloro-4-cyanophenyl)piperazin-1-yl]-N-(5-hydroxy-2-adamantyl)pyridine-2-carboxamide is N#Cc1ccc(N2CCN(c3cccc(C(=O)NC4C5CC6CC4CC(O)(C6)C5)n3)CC2)c(Cl)c1.
What is the InChIKey of 6-[4-(2-chloro-4-cyanophenyl)piperazin-1-yl]-N-(5-hydroxy-2-adamantyl)pyridine-2-carboxamide?
The InChIKey is CVJJQLKQRPNWMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClN5O2/c28-21-12-17(16-29)4-5-23(21)32-6-8-33(9-7-32)24-3-1-2-22(30-24)26(34)31-25-19-10-18-11-20(25)15-27(35,13-18)14-19/h1-5,12,18-20,25,35H,6-11,13-15H2,(H,31,34).
What are the key properties of 6-[4-(2-chloro-4-cyanophenyl)piperazin-1-yl]-N-(5-hydroxy-2-adamantyl)pyridine-2-carboxamide?
6-[4-(2-chloro-4-cyanophenyl)piperazin-1-yl]-N-(5-hydroxy-2-adamantyl)pyridine-2-carboxamide has a molecular weight of 492.02 g/mol, XLogP of 3.60, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(2-chloro-4-cyanophenyl)piperazin-1-yl]-N-(5-hydroxy-2-adamantyl)pyridine-2-carboxamide is sourced from PubChem (CID 54590878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).