N-(5-hydroxy-2-adamantyl)-2-[(2R)-2-methyl-4-[5-(trifluoromethyl)-1H-pyrazol-4-yl]piperazin-1-yl]pyrimidine-4-carboxamide

C24H30F3N7O2 — CID 67466677

About N-(5-hydroxy-2-adamantyl)-2-[(2R)-2-methyl-4-[5-(trifluoromethyl)-1H-pyrazol-4-yl]piperazin-1-yl]pyrimidine-4-carboxamide

N-(5-hydroxy-2-adamantyl)-2-[(2R)-2-methyl-4-[5-(trifluoromethyl)-1H-pyrazol-4-yl]piperazin-1-yl]pyrimidine-4-carboxamide (PubChem CID 67466677) has the molecular formula C24H30F3N7O2 and a molecular weight of 505.55 g/mol. Its IUPAC name is N-(5-hydroxy-2-adamantyl)-2-[(2R)-2-methyl-4-[5-(trifluoromethyl)-1H-pyrazol-4-yl]piperazin-1-yl]pyrimidine-4-carboxamide.

Molecular Properties

• Compound Name: N-(5-hydroxy-2-adamantyl)-2-[(2R)-2-methyl-4-[5-(trifluoromethyl)-1H-pyrazol-4-yl]piperazin-1-yl]pyrimidine-4-carboxamide
• PubChem CID: 67466677
• Molecular Formula: C24H30F3N7O2
• Molecular Weight: 505.55 g/mol
• Exact Mass: 505.24
• IUPAC Name: N-(5-hydroxy-2-adamantyl)-2-[(2R)-2-methyl-4-[5-(trifluoromethyl)-1H-pyrazol-4-yl]piperazin-1-yl]pyrimidine-4-carboxamide
• SMILES: C[C@@H]1CN(c2cn[nH]c2C(F)(F)F)CCN1c1nccc(C(=O)NC2C3CC4CC2CC(O)(C4)C3)n1
• InChI: InChI=1S/C24H30F3N7O2/c1-13-12-33(18-11-29-32-20(18)24(25,26)27)4-5-34(13)22-28-3-2-17(30-22)21(35)31-19-15-6-14-7-16(19)10-23(36,8-14)9-15/h2-3,11,13-16,19,36H,4-10,12H2,1H3,(H,29,32)(H,31,35)/t13-,14?,15?,16?,19?,23?/m1/s1
• InChIKey: GVQDXOLGWNEFMM-ISOGQAFUSA-N
• XLogP: 2.60
• TPSA: 110.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.55
LogP ≤ 5	2.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(5-hydroxy-2-adamantyl)-2-[(2R)-2-methyl-4-[5-(trifluoromethyl)-1H-pyrazol-4-yl]piperazin-1-yl]pyrimidine-4-carboxamide?

The IUPAC name of N-(5-hydroxy-2-adamantyl)-2-[(2R)-2-methyl-4-[5-(trifluoromethyl)-1H-pyrazol-4-yl]piperazin-1-yl]pyrimidine-4-carboxamide (CID 67466677) is N-(5-hydroxy-2-adamantyl)-2-[(2R)-2-methyl-4-[5-(trifluoromethyl)-1H-pyrazol-4-yl]piperazin-1-yl]pyrimidine-4-carboxamide.

What is the SMILES notation for N-(5-hydroxy-2-adamantyl)-2-[(2R)-2-methyl-4-[5-(trifluoromethyl)-1H-pyrazol-4-yl]piperazin-1-yl]pyrimidine-4-carboxamide?

The canonical SMILES for N-(5-hydroxy-2-adamantyl)-2-[(2R)-2-methyl-4-[5-(trifluoromethyl)-1H-pyrazol-4-yl]piperazin-1-yl]pyrimidine-4-carboxamide is C[C@@H]1CN(c2cn[nH]c2C(F)(F)F)CCN1c1nccc(C(=O)NC2C3CC4CC2CC(O)(C4)C3)n1.

What is the InChIKey of N-(5-hydroxy-2-adamantyl)-2-[(2R)-2-methyl-4-[5-(trifluoromethyl)-1H-pyrazol-4-yl]piperazin-1-yl]pyrimidine-4-carboxamide?

The InChIKey is GVQDXOLGWNEFMM-ISOGQAFUSA-N. The full InChI is InChI=1S/C24H30F3N7O2/c1-13-12-33(18-11-29-32-20(18)24(25,26)27)4-5-34(13)22-28-3-2-17(30-22)21(35)31-19-15-6-14-7-16(19)10-23(36,8-14)9-15/h2-3,11,13-16,19,36H,4-10,12H2,1H3,(H,29,32)(H,31,35)/t13-,14?,15?,16?,19?,23?/m1/s1.

What are the key properties of N-(5-hydroxy-2-adamantyl)-2-[(2R)-2-methyl-4-[5-(trifluoromethyl)-1H-pyrazol-4-yl]piperazin-1-yl]pyrimidine-4-carboxamide?

N-(5-hydroxy-2-adamantyl)-2-[(2R)-2-methyl-4-[5-(trifluoromethyl)-1H-pyrazol-4-yl]piperazin-1-yl]pyrimidine-4-carboxamide has a molecular weight of 505.55 g/mol, XLogP of 2.60, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5-hydroxy-2-adamantyl)-2-[(2R)-2-methyl-4-[5-(trifluoromethyl)-1H-pyrazol-4-yl]piperazin-1-yl]pyrimidine-4-carboxamide is sourced from PubChem (CID 67466677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).