2-[3-[[(6-acetyl-7H-cyclopenta[b]pyridin-3-yl)amino]methyl]phenyl]-1-[5-(trifluoromethyl)-3-pyridinyl]ethanone

C25H20F3N3O2 — CID 147702115

IUPAC2-[3-[[(6-acetyl-7H-cyclopenta[b]pyridin-3-yl)amino]methyl]phenyl]-1-[5-(trifluoromethyl)-3-pyridinyl]ethanone
SMILESCC(=O)C1=Cc2cc(NCc3cccc(CC(=O)c4cncc(C(F)(F)F)c4)c3)cnc2C1
InChIInChI=1S/C25H20F3N3O2/c1-15(32)18-7-19-9-22(14-31-23(19)10-18)30-11-17-4-2-3-16(5-17)6-24(33)20-8-21(13-29-12-20)25(26,27)28/h2-5,7-9,12-14,30H,6,10-11H2,1H3
InChIKeyGTBFVIZRAYHFRJ-UHFFFAOYSA-N
MW451.45 g/mol
LogP5.06
Rot. Bonds7

About 2-[3-[[(6-acetyl-7H-cyclopenta[b]pyridin-3-yl)amino]methyl]phenyl]-1-[5-(trifluoromethyl)-3-pyridinyl]ethanone

2-[3-[[(6-acetyl-7H-cyclopenta[b]pyridin-3-yl)amino]methyl]phenyl]-1-[5-(trifluoromethyl)-3-pyridinyl]ethanone (PubChem CID 147702115) has the molecular formula C25H20F3N3O2 and a molecular weight of 451.45 g/mol. Its IUPAC name is 2-[3-[[(6-acetyl-7H-cyclopenta[b]pyridin-3-yl)amino]methyl]phenyl]-1-[5-(trifluoromethyl)-3-pyridinyl]ethanone.

Molecular Properties

Compound Name2-[3-[[(6-acetyl-7H-cyclopenta[b]pyridin-3-yl)amino]methyl]phenyl]-1-[5-(trifluoromethyl)-3-pyridinyl]ethanone
PubChem CID147702115
Molecular FormulaC25H20F3N3O2
Molecular Weight451.45 g/mol
Exact Mass451.15
IUPAC Name2-[3-[[(6-acetyl-7H-cyclopenta[b]pyridin-3-yl)amino]methyl]phenyl]-1-[5-(trifluoromethyl)-3-pyridinyl]ethanone
SMILESCC(=O)C1=Cc2cc(NCc3cccc(CC(=O)c4cncc(C(F)(F)F)c4)c3)cnc2C1
InChIInChI=1S/C25H20F3N3O2/c1-15(32)18-7-19-9-22(14-31-23(19)10-18)30-11-17-4-2-3-16(5-17)6-24(33)20-8-21(13-29-12-20)25(26,27)28/h2-5,7-9,12-14,30H,6,10-11H2,1H3
InChIKeyGTBFVIZRAYHFRJ-UHFFFAOYSA-N
XLogP5.06
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.45
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[3-[[(6-acetyl-7H-cyclopenta[b]pyridin-3-yl)amino]methyl]phenyl]-1-[5-(trifluoromethyl)-3-pyridinyl]ethanone with MolForge

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Related Compounds

2-[5-[[(6-acetyl-7H-cyclopenta[b]pyridin-3-yl)amino]methyl]-2-fluorophenyl]-1-[4-hydroxy-3-(trifluoromethyl)phenyl]ethanone
CID 159036480
2-[3-[[(6-acetyl-7H-cyclopenta[b]pyridin-3-yl)amino]methyl]-4-fluorophenyl]-1-[4-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]ethanone
CID 157437447
methyl 3-[[3-[[[3-(trifluoromethyl)benzenecarbothioyl]amino]methyl]benzoyl]amino]-7H-cyclopenta[b]pyridine-6-carboxylate
CID 162208735
2-(3-methylphenyl)-1-[3-(trifluoromethyl)phenyl]ethanone
CID 60798946
[2-[(3-methylphenyl)methylamino]-1,3-thiazol-5-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 142615581
ethyl 3-oxo-3-[5-(trifluoromethyl)-3-pyridinyl]propanoate
CID 165166476
3-[[3-(trifluoromethyl)anilino]methyl]benzoic acid
CID 82095988
1-[4-(4-fluorophenyl)phenyl]-2-[3-(trifluoromethyl)phenyl]ethanone
CID 57090023
3-[[(5-methyl-3-pyridinyl)amino]methyl]benzamide
CID 103824002
1,3-oxazinan-3-yl-[2-[[3-(trifluoromethyl)phenyl]methylamino]pyrimidin-5-yl]methanone
CID 154938773
3-N-methyl-5-N-[[4-(trifluoromethyl)phenyl]methyl]pyridine-3,5-diamine
CID 104534362
(4-ethylpiperazin-1-yl)-[5-[(3-methylphenyl)methylamino]-3-pyridinyl]methanone
CID 109230416

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[(6-acetyl-7H-cyclopenta[b]pyridin-3-yl)amino]methyl]phenyl]-1-[5-(trifluoromethyl)-3-pyridinyl]ethanone?
The IUPAC name of 2-[3-[[(6-acetyl-7H-cyclopenta[b]pyridin-3-yl)amino]methyl]phenyl]-1-[5-(trifluoromethyl)-3-pyridinyl]ethanone (CID 147702115) is 2-[3-[[(6-acetyl-7H-cyclopenta[b]pyridin-3-yl)amino]methyl]phenyl]-1-[5-(trifluoromethyl)-3-pyridinyl]ethanone.
What is the SMILES notation for 2-[3-[[(6-acetyl-7H-cyclopenta[b]pyridin-3-yl)amino]methyl]phenyl]-1-[5-(trifluoromethyl)-3-pyridinyl]ethanone?
The canonical SMILES for 2-[3-[[(6-acetyl-7H-cyclopenta[b]pyridin-3-yl)amino]methyl]phenyl]-1-[5-(trifluoromethyl)-3-pyridinyl]ethanone is CC(=O)C1=Cc2cc(NCc3cccc(CC(=O)c4cncc(C(F)(F)F)c4)c3)cnc2C1.
What is the InChIKey of 2-[3-[[(6-acetyl-7H-cyclopenta[b]pyridin-3-yl)amino]methyl]phenyl]-1-[5-(trifluoromethyl)-3-pyridinyl]ethanone?
The InChIKey is GTBFVIZRAYHFRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F3N3O2/c1-15(32)18-7-19-9-22(14-31-23(19)10-18)30-11-17-4-2-3-16(5-17)6-24(33)20-8-21(13-29-12-20)25(26,27)28/h2-5,7-9,12-14,30H,6,10-11H2,1H3.
What are the key properties of 2-[3-[[(6-acetyl-7H-cyclopenta[b]pyridin-3-yl)amino]methyl]phenyl]-1-[5-(trifluoromethyl)-3-pyridinyl]ethanone?
2-[3-[[(6-acetyl-7H-cyclopenta[b]pyridin-3-yl)amino]methyl]phenyl]-1-[5-(trifluoromethyl)-3-pyridinyl]ethanone has a molecular weight of 451.45 g/mol, XLogP of 5.06, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[(6-acetyl-7H-cyclopenta[b]pyridin-3-yl)amino]methyl]phenyl]-1-[5-(trifluoromethyl)-3-pyridinyl]ethanone is sourced from PubChem (CID 147702115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).