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

C35H38F3N3O2 — CID 157312484

IUPAC2-[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
SMILESCC(=O)C1=Cc2cc(CCc3cc(CC(=O)c4ccc(CN5CC[C@H](N(C)C)C5)c(C(F)(F)F)c4)ccc3C)cnc2C1
InChIInChI=1S/C35H38F3N3O2/c1-22-5-6-24(13-26(22)8-7-25-14-30-16-29(23(2)42)18-33(30)39-19-25)15-34(43)27-9-10-28(32(17-27)35(36,37)38)20-41-12-11-31(21-41)40(3)4/h5-6,9-10,13-14,16-17,19,31H,7-8,11-12,15,18,20-21H2,1-4H3/t31-/m0/s1
InChIKeyBDEXFDIUIXDSOZ-HKBQPEDESA-N
MW589.70 g/mol
LogP6.28
Rot. Bonds10

About 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

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 (PubChem CID 157312484) has the molecular formula C35H38F3N3O2 and a molecular weight of 589.70 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID157312484
Molecular FormulaC35H38F3N3O2
Molecular Weight589.70 g/mol
Exact Mass589.29
IUPAC Name2-[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
SMILESCC(=O)C1=Cc2cc(CCc3cc(CC(=O)c4ccc(CN5CC[C@H](N(C)C)C5)c(C(F)(F)F)c4)ccc3C)cnc2C1
InChIInChI=1S/C35H38F3N3O2/c1-22-5-6-24(13-26(22)8-7-25-14-30-16-29(23(2)42)18-33(30)39-19-25)15-34(43)27-9-10-28(32(17-27)35(36,37)38)20-41-12-11-31(21-41)40(3)4/h5-6,9-10,13-14,16-17,19,31H,7-8,11-12,15,18,20-21H2,1-4H3/t31-/m0/s1
InChIKeyBDEXFDIUIXDSOZ-HKBQPEDESA-N
XLogP6.28
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.70
LogP ≤ 56.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

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
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
4-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)benzoic acid
CID 68690348
N,N-diethyl-3-[2-[2-methyl-5-[2-(4-methylphenyl)-2-oxoethyl]phenyl]ethyl]-7H-cyclopenta[b]pyridine-6-carboxamide;3-[2-[2-methyl-5-[2-(4-methylphenyl)-2-oxoethyl]phenyl]ethyl]-7H-cyclopenta[b]pyridine-6-carboxylic acid
CID 158799587
2-(3-amino-4-methylphenyl)-1-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone
CID 160715227
2-[5-[[(6-acetyl-7H-cyclopenta[b]pyridin-3-yl)amino]methyl]-2-fluorophenyl]-1-[4-hydroxy-3-(trifluoromethyl)phenyl]ethanone
CID 159036480
2-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-1-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylphenyl]ethanone
CID 157298639
2-[4-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-methylphenyl]-1-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylphenyl]ethanone
CID 147241233
3-[[2-methyl-5-[2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-oxoethyl]phenyl]methylamino]-7H-cyclopenta[b]pyridine-6-carboxylic acid
CID 161345451
5-[[5-[[4-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]methylamino]-N-methyl-1H-pyrrolo[2,3-b]pyridine-2-carboxamide
CID 90269500
4-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]benzoic acid
CID 90269710
3-[(Z)-4-amino-3-(1H-triazin-2-yl)but-3-en-1-ynyl]-N-[4-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide
CID 163557215

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)C1=Cc2cc(CCc3cc(CC(=O)c4ccc(CN5CC[C@H](N(C)C)C5)c(C(F)(F)F)c4)ccc3C)cnc2C1.
What is the InChIKey of 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?
The InChIKey is BDEXFDIUIXDSOZ-HKBQPEDESA-N. The full InChI is InChI=1S/C35H38F3N3O2/c1-22-5-6-24(13-26(22)8-7-25-14-30-16-29(23(2)42)18-33(30)39-19-25)15-34(43)27-9-10-28(32(17-27)35(36,37)38)20-41-12-11-31(21-41)40(3)4/h5-6,9-10,13-14,16-17,19,31H,7-8,11-12,15,18,20-21H2,1-4H3/t31-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 589.70 g/mol, XLogP of 6.28, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 157312484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).