2-[5-[[(6-acetyl-7H-cyclopenta[b]pyridin-3-yl)amino]methyl]-2-fluorophenyl]-1-[4-hydroxy-3-(trifluoromethyl)phenyl]ethanone

C26H20F4N2O3 — CID 159036480

IUPAC2-[5-[[(6-acetyl-7H-cyclopenta[b]pyridin-3-yl)amino]methyl]-2-fluorophenyl]-1-[4-hydroxy-3-(trifluoromethyl)phenyl]ethanone
SMILESCC(=O)C1=Cc2cc(NCc3ccc(F)c(CC(=O)c4ccc(O)c(C(F)(F)F)c4)c3)cnc2C1
InChIInChI=1S/C26H20F4N2O3/c1-14(33)17-7-19-8-20(13-32-23(19)10-17)31-12-15-2-4-22(27)18(6-15)11-25(35)16-3-5-24(34)21(9-16)26(28,29)30/h2-9,13,31,34H,10-12H2,1H3
InChIKeyJVNCNZVUDNFEGT-UHFFFAOYSA-N
MW484.45 g/mol
LogP5.51
Rot. Bonds7

About 2-[5-[[(6-acetyl-7H-cyclopenta[b]pyridin-3-yl)amino]methyl]-2-fluorophenyl]-1-[4-hydroxy-3-(trifluoromethyl)phenyl]ethanone

2-[5-[[(6-acetyl-7H-cyclopenta[b]pyridin-3-yl)amino]methyl]-2-fluorophenyl]-1-[4-hydroxy-3-(trifluoromethyl)phenyl]ethanone (PubChem CID 159036480) has the molecular formula C26H20F4N2O3 and a molecular weight of 484.45 g/mol. Its IUPAC name is 2-[5-[[(6-acetyl-7H-cyclopenta[b]pyridin-3-yl)amino]methyl]-2-fluorophenyl]-1-[4-hydroxy-3-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

Compound Name2-[5-[[(6-acetyl-7H-cyclopenta[b]pyridin-3-yl)amino]methyl]-2-fluorophenyl]-1-[4-hydroxy-3-(trifluoromethyl)phenyl]ethanone
PubChem CID159036480
Molecular FormulaC26H20F4N2O3
Molecular Weight484.45 g/mol
Exact Mass484.14
IUPAC Name2-[5-[[(6-acetyl-7H-cyclopenta[b]pyridin-3-yl)amino]methyl]-2-fluorophenyl]-1-[4-hydroxy-3-(trifluoromethyl)phenyl]ethanone
SMILESCC(=O)C1=Cc2cc(NCc3ccc(F)c(CC(=O)c4ccc(O)c(C(F)(F)F)c4)c3)cnc2C1
InChIInChI=1S/C26H20F4N2O3/c1-14(33)17-7-19-8-20(13-32-23(19)10-17)31-12-15-2-4-22(27)18(6-15)11-25(35)16-3-5-24(34)21(9-16)26(28,29)30/h2-9,13,31,34H,10-12H2,1H3
InChIKeyJVNCNZVUDNFEGT-UHFFFAOYSA-N
XLogP5.51
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.45
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[5-[[(6-acetyl-7H-cyclopenta[b]pyridin-3-yl)amino]methyl]-2-fluorophenyl]-1-[4-hydroxy-3-(trifluoromethyl)phenyl]ethanone with MolForge

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Related Compounds

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
2-[3-[[(6-acetyl-7H-cyclopenta[b]pyridin-3-yl)amino]methyl]phenyl]-1-[5-(trifluoromethyl)-3-pyridinyl]ethanone
CID 147702115
2-[3-[2-(6-acetyl-7H-cyclopenta[b]pyridin-3-yl)ethyl]-4-methylphenyl]-1-[4-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]ethanone
CID 157312484
methyl 3-[2-[3-[2-[4-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-2-oxoethyl]-4-methylphenyl]ethyl]-7H-cyclopenta[b]pyridine-6-carboxylate
CID 157160006
4-[[4-fluoro-3-(trifluoromethyl)anilino]methyl]benzene-1,2-diol
CID 61229965
1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-(1-methylpyrazol-4-yl)propan-1-one
CID 103023677
1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-(methylamino)ethanone
CID 84698309
4-[[(5-fluoro-3-pyridinyl)amino]methyl]-2-methoxyphenol
CID 114254373
4-[(5,6,7,8-tetrahydroquinolin-3-ylamino)methyl]benzoic acid
CID 122032731
2-fluoro-4-[[[6-(2-methoxyethoxy)-3-pyridinyl]amino]methyl]phenol
CID 107685440
2-(ethylamino)-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethanone
CID 107290933
1-[4-hydroxy-3-(trifluoromethyl)phenyl]ethanone;[2-(trifluoromethyl)phenyl] acetate
CID 157142178

Frequently Asked Questions

What is the IUPAC name of 2-[5-[[(6-acetyl-7H-cyclopenta[b]pyridin-3-yl)amino]methyl]-2-fluorophenyl]-1-[4-hydroxy-3-(trifluoromethyl)phenyl]ethanone?
The IUPAC name of 2-[5-[[(6-acetyl-7H-cyclopenta[b]pyridin-3-yl)amino]methyl]-2-fluorophenyl]-1-[4-hydroxy-3-(trifluoromethyl)phenyl]ethanone (CID 159036480) is 2-[5-[[(6-acetyl-7H-cyclopenta[b]pyridin-3-yl)amino]methyl]-2-fluorophenyl]-1-[4-hydroxy-3-(trifluoromethyl)phenyl]ethanone.
What is the SMILES notation for 2-[5-[[(6-acetyl-7H-cyclopenta[b]pyridin-3-yl)amino]methyl]-2-fluorophenyl]-1-[4-hydroxy-3-(trifluoromethyl)phenyl]ethanone?
The canonical SMILES for 2-[5-[[(6-acetyl-7H-cyclopenta[b]pyridin-3-yl)amino]methyl]-2-fluorophenyl]-1-[4-hydroxy-3-(trifluoromethyl)phenyl]ethanone is CC(=O)C1=Cc2cc(NCc3ccc(F)c(CC(=O)c4ccc(O)c(C(F)(F)F)c4)c3)cnc2C1.
What is the InChIKey of 2-[5-[[(6-acetyl-7H-cyclopenta[b]pyridin-3-yl)amino]methyl]-2-fluorophenyl]-1-[4-hydroxy-3-(trifluoromethyl)phenyl]ethanone?
The InChIKey is JVNCNZVUDNFEGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F4N2O3/c1-14(33)17-7-19-8-20(13-32-23(19)10-17)31-12-15-2-4-22(27)18(6-15)11-25(35)16-3-5-24(34)21(9-16)26(28,29)30/h2-9,13,31,34H,10-12H2,1H3.
What are the key properties of 2-[5-[[(6-acetyl-7H-cyclopenta[b]pyridin-3-yl)amino]methyl]-2-fluorophenyl]-1-[4-hydroxy-3-(trifluoromethyl)phenyl]ethanone?
2-[5-[[(6-acetyl-7H-cyclopenta[b]pyridin-3-yl)amino]methyl]-2-fluorophenyl]-1-[4-hydroxy-3-(trifluoromethyl)phenyl]ethanone has a molecular weight of 484.45 g/mol, XLogP of 5.51, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[(6-acetyl-7H-cyclopenta[b]pyridin-3-yl)amino]methyl]-2-fluorophenyl]-1-[4-hydroxy-3-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 159036480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).