N-[3-[4-[4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]acetamide

C25H23F3N6O2 — CID 90001314

IUPACN-[3-[4-[4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]acetamide
SMILESCC(=O)Nc1cccc(-c2cc3c(N4CCN(c5ccc(OC(F)(F)F)cc5)CC4)ncnc3[nH]2)c1
InChIInChI=1S/C25H23F3N6O2/c1-16(35)31-18-4-2-3-17(13-18)22-14-21-23(32-22)29-15-30-24(21)34-11-9-33(10-12-34)19-5-7-20(8-6-19)36-25(26,27)28/h2-8,13-15H,9-12H2,1H3,(H,31,35)(H,29,30,32)
InChIKeySHECLFWQEOFIPU-UHFFFAOYSA-N
MW496.49 g/mol
LogP4.81
Rot. Bonds5

About N-[3-[4-[4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]acetamide

N-[3-[4-[4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]acetamide (PubChem CID 90001314) has the molecular formula C25H23F3N6O2 and a molecular weight of 496.49 g/mol. Its IUPAC name is N-[3-[4-[4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[3-[4-[4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]acetamide
PubChem CID90001314
Molecular FormulaC25H23F3N6O2
Molecular Weight496.49 g/mol
Exact Mass496.18
IUPAC NameN-[3-[4-[4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]acetamide
SMILESCC(=O)Nc1cccc(-c2cc3c(N4CCN(c5ccc(OC(F)(F)F)cc5)CC4)ncnc3[nH]2)c1
InChIInChI=1S/C25H23F3N6O2/c1-16(35)31-18-4-2-3-17(13-18)22-14-21-23(32-22)29-15-30-24(21)34-11-9-33(10-12-34)19-5-7-20(8-6-19)36-25(26,27)28/h2-8,13-15H,9-12H2,1H3,(H,31,35)(H,29,30,32)
InChIKeySHECLFWQEOFIPU-UHFFFAOYSA-N
XLogP4.81
TPSA86.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.49
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze N-[3-[4-[4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]acetamide with MolForge

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

Launch Full Analysis

Related Compounds

4-[6-[4-(1-cyanocyclopropyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide
CID 90115039
N-[3-[[6-[4-(4-acetylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide
CID 142410504
6-(4-fluorophenyl)-4-[4-[5-methyl-4-[3-(trifluoromethoxy)phenyl]-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine
CID 118356342
(E)-4-[cyclopropyl(methyl)amino]-N-[3-[[6-[4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]but-2-enamide
CID 146189805
N-[3-[[5-fluoro-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]prop-2-enamide
CID 142410514
4-(4-methylpiperazin-1-yl)-6-[4-[(1S)-1-phenylethoxy]phenyl]-7H-pyrrolo[2,3-d]pyrimidine
CID 175937711
N-[3-[2-(3-sulfamoylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]acetamide
CID 67182767
4-[4-(4-fluorophenyl)piperazin-1-yl]-6-methyl-7H-pyrrolo[2,3-d]pyrimidine
CID 110430797
N-[3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]prop-2-enamide
CID 142410466
2-(4-ethoxyphenyl)-1-[4-(6-pyridin-3-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone
CID 158584684
N-[1-[4-(trifluoromethoxy)phenyl]piperidin-4-yl]acetamide
CID 60583825
N-[(4-fluorophenyl)methyl]-4-[6-[3-(methylcarbamoyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide
CID 90137142

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]acetamide?
The IUPAC name of N-[3-[4-[4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]acetamide (CID 90001314) is N-[3-[4-[4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]acetamide.
What is the SMILES notation for N-[3-[4-[4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]acetamide?
The canonical SMILES for N-[3-[4-[4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]acetamide is CC(=O)Nc1cccc(-c2cc3c(N4CCN(c5ccc(OC(F)(F)F)cc5)CC4)ncnc3[nH]2)c1.
What is the InChIKey of N-[3-[4-[4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]acetamide?
The InChIKey is SHECLFWQEOFIPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3N6O2/c1-16(35)31-18-4-2-3-17(13-18)22-14-21-23(32-22)29-15-30-24(21)34-11-9-33(10-12-34)19-5-7-20(8-6-19)36-25(26,27)28/h2-8,13-15H,9-12H2,1H3,(H,31,35)(H,29,30,32).
What are the key properties of N-[3-[4-[4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]acetamide?
N-[3-[4-[4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]acetamide has a molecular weight of 496.49 g/mol, XLogP of 4.81, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-[4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]acetamide is sourced from PubChem (CID 90001314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).