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

C24H22F4N6O2 — CID 56597517

IUPAC5-(4-acetylpiperazin-1-yl)-N-[[5-fluoro-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(F)c3)nc2)CC1
InChIInChI=1S/C24H22F4N6O2/c1-15(35)33-6-8-34(9-7-33)18-2-3-20(30-14-18)23(36)32-13-16-10-19(25)22(31-12-16)17-4-5-29-21(11-17)24(26,27)28/h2-5,10-12,14H,6-9,13H2,1H3,(H,32,36)
InChIKeyPGDYQVRAPSHCRF-UHFFFAOYSA-N
MW502.47 g/mol
LogP3.30
Rot. Bonds5

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

5-(4-acetylpiperazin-1-yl)-N-[[5-fluoro-6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methyl]pyridine-2-carboxamide (PubChem CID 56597517) has the molecular formula C24H22F4N6O2 and a molecular weight of 502.47 g/mol. Its IUPAC name is 5-(4-acetylpiperazin-1-yl)-N-[[5-fluoro-6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methyl]pyridine-2-carboxamide.

Molecular Properties

Compound Name5-(4-acetylpiperazin-1-yl)-N-[[5-fluoro-6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methyl]pyridine-2-carboxamide
PubChem CID56597517
Molecular FormulaC24H22F4N6O2
Molecular Weight502.47 g/mol
Exact Mass502.17
IUPAC Name5-(4-acetylpiperazin-1-yl)-N-[[5-fluoro-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(F)c3)nc2)CC1
InChIInChI=1S/C24H22F4N6O2/c1-15(35)33-6-8-34(9-7-33)18-2-3-20(30-14-18)23(36)32-13-16-10-19(25)22(31-12-16)17-4-5-29-21(11-17)24(26,27)28/h2-5,10-12,14H,6-9,13H2,1H3,(H,32,36)
InChIKeyPGDYQVRAPSHCRF-UHFFFAOYSA-N
XLogP3.30
TPSA91.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.47
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-(4-acetylpiperazin-1-yl)-N-[[5-fluoro-6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methyl]pyridine-2-carboxamide 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 5-(4-acetylpiperazin-1-yl)-N-[[5-fluoro-6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methyl]pyridine-2-carboxamide?
The IUPAC name of 5-(4-acetylpiperazin-1-yl)-N-[[5-fluoro-6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methyl]pyridine-2-carboxamide (CID 56597517) is 5-(4-acetylpiperazin-1-yl)-N-[[5-fluoro-6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methyl]pyridine-2-carboxamide.
What is the SMILES notation for 5-(4-acetylpiperazin-1-yl)-N-[[5-fluoro-6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methyl]pyridine-2-carboxamide?
The canonical SMILES for 5-(4-acetylpiperazin-1-yl)-N-[[5-fluoro-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(F)c3)nc2)CC1.
What is the InChIKey of 5-(4-acetylpiperazin-1-yl)-N-[[5-fluoro-6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methyl]pyridine-2-carboxamide?
The InChIKey is PGDYQVRAPSHCRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F4N6O2/c1-15(35)33-6-8-34(9-7-33)18-2-3-20(30-14-18)23(36)32-13-16-10-19(25)22(31-12-16)17-4-5-29-21(11-17)24(26,27)28/h2-5,10-12,14H,6-9,13H2,1H3,(H,32,36).
What are the key properties of 5-(4-acetylpiperazin-1-yl)-N-[[5-fluoro-6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methyl]pyridine-2-carboxamide?
5-(4-acetylpiperazin-1-yl)-N-[[5-fluoro-6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methyl]pyridine-2-carboxamide has a molecular weight of 502.47 g/mol, XLogP of 3.30, 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-fluoro-6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methyl]pyridine-2-carboxamide is sourced from PubChem (CID 56597517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).