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

C35H38F3N3O3 — CID 157160006

IUPACmethyl 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
SMILESCOC(=O)C1=Cc2cc(CCc3ccc(C)c(CC(=O)c4ccc(CN5CCC(N(C)C)C5)c(C(F)(F)F)c4)c3)cnc2C1
InChIInChI=1S/C35H38F3N3O3/c1-22-5-6-23(7-8-24-14-28-15-29(34(43)44-4)17-32(28)39-19-24)13-27(22)18-33(42)25-9-10-26(31(16-25)35(36,37)38)20-41-12-11-30(21-41)40(2)3/h5-6,9-10,13-16,19,30H,7-8,11-12,17-18,20-21H2,1-4H3
InChIKeyAMGKJTZMXUERFW-UHFFFAOYSA-N
MW605.70 g/mol
LogP5.87
Rot. Bonds10

About 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

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 (PubChem CID 157160006) has the molecular formula C35H38F3N3O3 and a molecular weight of 605.70 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID157160006
Molecular FormulaC35H38F3N3O3
Molecular Weight605.70 g/mol
Exact Mass605.29
IUPAC Namemethyl 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
SMILESCOC(=O)C1=Cc2cc(CCc3ccc(C)c(CC(=O)c4ccc(CN5CCC(N(C)C)C5)c(C(F)(F)F)c4)c3)cnc2C1
InChIInChI=1S/C35H38F3N3O3/c1-22-5-6-23(7-8-24-14-28-15-29(34(43)44-4)17-32(28)39-19-24)13-27(22)18-33(42)25-9-10-26(31(16-25)35(36,37)38)20-41-12-11-30(21-41)40(2)3/h5-6,9-10,13-16,19,30H,7-8,11-12,17-18,20-21H2,1-4H3
InChIKeyAMGKJTZMXUERFW-UHFFFAOYSA-N
XLogP5.87
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.70
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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
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
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
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
2-[5-[[(6-acetyl-7H-cyclopenta[b]pyridin-3-yl)amino]methyl]-2-fluorophenyl]-1-[4-hydroxy-3-(trifluoromethyl)phenyl]ethanone
CID 159036480
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
4-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]benzoic acid
CID 90269710
2-[(5-chloro-2-ethylsulfonylphenyl)methylamino]-1-[4-[[(3S)-3-(dimethylamino)piperidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]ethanone
CID 134548671
2-(3-amino-4-methylphenyl)-1-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone
CID 160715227
N,N-dimethyl-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-amine
CID 90269557

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)C1=Cc2cc(CCc3ccc(C)c(CC(=O)c4ccc(CN5CCC(N(C)C)C5)c(C(F)(F)F)c4)c3)cnc2C1.
What is the InChIKey of 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?
The InChIKey is AMGKJTZMXUERFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38F3N3O3/c1-22-5-6-23(7-8-24-14-28-15-29(34(43)44-4)17-32(28)39-19-24)13-27(22)18-33(42)25-9-10-26(31(16-25)35(36,37)38)20-41-12-11-30(21-41)40(2)3/h5-6,9-10,13-16,19,30H,7-8,11-12,17-18,20-21H2,1-4H3.
What are the key properties of 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?
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 has a molecular weight of 605.70 g/mol, XLogP of 5.87, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 157160006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).