5-(4-acetylpiperazin-1-yl)-N-[[5-methyl-6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methyl]pyridine-2-carboxamide

C25H25F3N6O2 — CID 56599028

IUPAC5-(4-acetylpiperazin-1-yl)-N-[[5-methyl-6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methyl]pyridine-2-carboxamide
SMILESCC(=O)N1CCN(c2ccc(C(=O)NCc3cnc(-c4ccnc(C(F)(F)F)c4)c(C)c3)nc2)CC1
InChIInChI=1S/C25H25F3N6O2/c1-16-11-18(13-31-23(16)19-5-6-29-22(12-19)25(26,27)28)14-32-24(36)21-4-3-20(15-30-21)34-9-7-33(8-10-34)17(2)35/h3-6,11-13,15H,7-10,14H2,1-2H3,(H,32,36)
InChIKeyJAUQOEGLCGSWMF-UHFFFAOYSA-N
MW498.51 g/mol
LogP3.46
Rot. Bonds5

About 5-(4-acetylpiperazin-1-yl)-N-[[5-methyl-6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methyl]pyridine-2-carboxamide

5-(4-acetylpiperazin-1-yl)-N-[[5-methyl-6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methyl]pyridine-2-carboxamide (PubChem CID 56599028) has the molecular formula C25H25F3N6O2 and a molecular weight of 498.51 g/mol. Its IUPAC name is 5-(4-acetylpiperazin-1-yl)-N-[[5-methyl-6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methyl]pyridine-2-carboxamide.

Molecular Properties

Compound Name5-(4-acetylpiperazin-1-yl)-N-[[5-methyl-6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methyl]pyridine-2-carboxamide
PubChem CID56599028
Molecular FormulaC25H25F3N6O2
Molecular Weight498.51 g/mol
Exact Mass498.20
IUPAC Name5-(4-acetylpiperazin-1-yl)-N-[[5-methyl-6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methyl]pyridine-2-carboxamide
SMILESCC(=O)N1CCN(c2ccc(C(=O)NCc3cnc(-c4ccnc(C(F)(F)F)c4)c(C)c3)nc2)CC1
InChIInChI=1S/C25H25F3N6O2/c1-16-11-18(13-31-23(16)19-5-6-29-22(12-19)25(26,27)28)14-32-24(36)21-4-3-20(15-30-21)34-9-7-33(8-10-34)17(2)35/h3-6,11-13,15H,7-10,14H2,1-2H3,(H,32,36)
InChIKeyJAUQOEGLCGSWMF-UHFFFAOYSA-N
XLogP3.46
TPSA91.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.51
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(4-acetylpiperazin-1-yl)-N-[[5-methyl-6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methyl]pyridine-2-carboxamide?
The IUPAC name of 5-(4-acetylpiperazin-1-yl)-N-[[5-methyl-6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methyl]pyridine-2-carboxamide (CID 56599028) is 5-(4-acetylpiperazin-1-yl)-N-[[5-methyl-6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methyl]pyridine-2-carboxamide.
What is the SMILES notation for 5-(4-acetylpiperazin-1-yl)-N-[[5-methyl-6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methyl]pyridine-2-carboxamide?
The canonical SMILES for 5-(4-acetylpiperazin-1-yl)-N-[[5-methyl-6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methyl]pyridine-2-carboxamide is CC(=O)N1CCN(c2ccc(C(=O)NCc3cnc(-c4ccnc(C(F)(F)F)c4)c(C)c3)nc2)CC1.
What is the InChIKey of 5-(4-acetylpiperazin-1-yl)-N-[[5-methyl-6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methyl]pyridine-2-carboxamide?
The InChIKey is JAUQOEGLCGSWMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3N6O2/c1-16-11-18(13-31-23(16)19-5-6-29-22(12-19)25(26,27)28)14-32-24(36)21-4-3-20(15-30-21)34-9-7-33(8-10-34)17(2)35/h3-6,11-13,15H,7-10,14H2,1-2H3,(H,32,36).
What are the key properties of 5-(4-acetylpiperazin-1-yl)-N-[[5-methyl-6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methyl]pyridine-2-carboxamide?
5-(4-acetylpiperazin-1-yl)-N-[[5-methyl-6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methyl]pyridine-2-carboxamide has a molecular weight of 498.51 g/mol, XLogP of 3.46, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-acetylpiperazin-1-yl)-N-[[5-methyl-6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methyl]pyridine-2-carboxamide is sourced from PubChem (CID 56599028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).