N-(3-amino-1-adamantyl)-6-methylpyrazine-2-carboxamide;4-(trifluoromethyl)pyrimidine-2-carboxylic acid

C22H25F3N6O3 — CID 162621516

IUPACN-(3-amino-1-adamantyl)-6-methylpyrazine-2-carboxamide;4-(trifluoromethyl)pyrimidine-2-carboxylic acid
SMILESCc1cncc(C(=O)NC23CC4CC(CC(N)(C4)C2)C3)n1.O=C(O)c1nccc(C(F)(F)F)n1
InChIInChI=1S/C16H22N4O.C6H3F3N2O2/c1-10-7-18-8-13(19-10)14(21)20-16-5-11-2-12(6-16)4-15(17,3-11)9-16;7-6(8,9)3-1-2-10-4(11-3)5(12)13/h7-8,11-12H,2-6,9,17H2,1H3,(H,20,21);1-2H,(H,12,13)
InChIKeyVVUFCHZJFCXHNJ-UHFFFAOYSA-N
MW478.48 g/mol
LogP2.76
Rot. Bonds3

About N-(3-amino-1-adamantyl)-6-methylpyrazine-2-carboxamide;4-(trifluoromethyl)pyrimidine-2-carboxylic acid

N-(3-amino-1-adamantyl)-6-methylpyrazine-2-carboxamide;4-(trifluoromethyl)pyrimidine-2-carboxylic acid (PubChem CID 162621516) has the molecular formula C22H25F3N6O3 and a molecular weight of 478.48 g/mol. Its IUPAC name is N-(3-amino-1-adamantyl)-6-methylpyrazine-2-carboxamide;4-(trifluoromethyl)pyrimidine-2-carboxylic acid.

Molecular Properties

Compound NameN-(3-amino-1-adamantyl)-6-methylpyrazine-2-carboxamide;4-(trifluoromethyl)pyrimidine-2-carboxylic acid
PubChem CID162621516
Molecular FormulaC22H25F3N6O3
Molecular Weight478.48 g/mol
Exact Mass478.19
IUPAC NameN-(3-amino-1-adamantyl)-6-methylpyrazine-2-carboxamide;4-(trifluoromethyl)pyrimidine-2-carboxylic acid
SMILESCc1cncc(C(=O)NC23CC4CC(CC(N)(C4)C2)C3)n1.O=C(O)c1nccc(C(F)(F)F)n1
InChIInChI=1S/C16H22N4O.C6H3F3N2O2/c1-10-7-18-8-13(19-10)14(21)20-16-5-11-2-12(6-16)4-15(17,3-11)9-16;7-6(8,9)3-1-2-10-4(11-3)5(12)13/h7-8,11-12H,2-6,9,17H2,1H3,(H,20,21);1-2H,(H,12,13)
InChIKeyVVUFCHZJFCXHNJ-UHFFFAOYSA-N
XLogP2.76
TPSA143.98 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.48
LogP ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-(3-amino-1-adamantyl)-6-methylpyrazine-2-carboxamide;4-(trifluoromethyl)pyrimidine-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-1-adamantyl)-6-methylpyrazine-2-carboxamide;4-(trifluoromethyl)pyrimidine-2-carboxylic acid?
The IUPAC name of N-(3-amino-1-adamantyl)-6-methylpyrazine-2-carboxamide;4-(trifluoromethyl)pyrimidine-2-carboxylic acid (CID 162621516) is N-(3-amino-1-adamantyl)-6-methylpyrazine-2-carboxamide;4-(trifluoromethyl)pyrimidine-2-carboxylic acid.
What is the SMILES notation for N-(3-amino-1-adamantyl)-6-methylpyrazine-2-carboxamide;4-(trifluoromethyl)pyrimidine-2-carboxylic acid?
The canonical SMILES for N-(3-amino-1-adamantyl)-6-methylpyrazine-2-carboxamide;4-(trifluoromethyl)pyrimidine-2-carboxylic acid is Cc1cncc(C(=O)NC23CC4CC(CC(N)(C4)C2)C3)n1.O=C(O)c1nccc(C(F)(F)F)n1.
What is the InChIKey of N-(3-amino-1-adamantyl)-6-methylpyrazine-2-carboxamide;4-(trifluoromethyl)pyrimidine-2-carboxylic acid?
The InChIKey is VVUFCHZJFCXHNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O.C6H3F3N2O2/c1-10-7-18-8-13(19-10)14(21)20-16-5-11-2-12(6-16)4-15(17,3-11)9-16;7-6(8,9)3-1-2-10-4(11-3)5(12)13/h7-8,11-12H,2-6,9,17H2,1H3,(H,20,21);1-2H,(H,12,13).
What are the key properties of N-(3-amino-1-adamantyl)-6-methylpyrazine-2-carboxamide;4-(trifluoromethyl)pyrimidine-2-carboxylic acid?
N-(3-amino-1-adamantyl)-6-methylpyrazine-2-carboxamide;4-(trifluoromethyl)pyrimidine-2-carboxylic acid has a molecular weight of 478.48 g/mol, XLogP of 2.76, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-1-adamantyl)-6-methylpyrazine-2-carboxamide;4-(trifluoromethyl)pyrimidine-2-carboxylic acid is sourced from PubChem (CID 162621516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).