methyl 2-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-5-carboxylate;2,2,2-trifluoroacetic acid

C27H28ClF7N4O5 — CID 118561273

IUPACmethyl 2-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-5-carboxylate;2,2,2-trifluoroacetic acid
SMILESCOC(=O)C1CC2CN(CC(=O)N3CCc4c(C(F)(F)F)nn(Cc5ccc(Cl)cc5F)c4C3)CC2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H27ClF4N4O3.C2HF3O2/c1-37-24(36)15-6-16-9-32(10-17(16)7-15)13-22(35)33-5-4-19-21(12-33)34(31-23(19)25(28,29)30)11-14-2-3-18(26)8-20(14)27;3-2(4,5)1(6)7/h2-3,8,15-17H,4-7,9-13H2,1H3;(H,6,7)
InChIKeyBMBZJQIOIVTMJX-UHFFFAOYSA-N
MW656.98 g/mol
LogP4.39
Rot. Bonds5

About methyl 2-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-5-carboxylate;2,2,2-trifluoroacetic acid

methyl 2-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-5-carboxylate;2,2,2-trifluoroacetic acid (PubChem CID 118561273) has the molecular formula C27H28ClF7N4O5 and a molecular weight of 656.98 g/mol. Its IUPAC name is methyl 2-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-5-carboxylate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namemethyl 2-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-5-carboxylate;2,2,2-trifluoroacetic acid
PubChem CID118561273
Molecular FormulaC27H28ClF7N4O5
Molecular Weight656.98 g/mol
Exact Mass656.16
IUPAC Namemethyl 2-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-5-carboxylate;2,2,2-trifluoroacetic acid
SMILESCOC(=O)C1CC2CN(CC(=O)N3CCc4c(C(F)(F)F)nn(Cc5ccc(Cl)cc5F)c4C3)CC2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H27ClF4N4O3.C2HF3O2/c1-37-24(36)15-6-16-9-32(10-17(16)7-15)13-22(35)33-5-4-19-21(12-33)34(31-23(19)25(28,29)30)11-14-2-3-18(26)8-20(14)27;3-2(4,5)1(6)7/h2-3,8,15-17H,4-7,9-13H2,1H3;(H,6,7)
InChIKeyBMBZJQIOIVTMJX-UHFFFAOYSA-N
XLogP4.39
TPSA104.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500656.98
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 2-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-5-carboxylate;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

1-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-2-oxoethyl]azepane-4-carboxylic acid
CID 118561185
4-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 118561204
4-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]pyrrolidine-2-carboxylic acid
CID 118561205
(2S)-4-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-2-oxoethyl]-1-propan-2-ylpyrrolidine-2-carboxylic acid
CID 118561253
ethyl 1-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-2-oxoethyl]piperidine-3-carboxylate
CID 118561263
3-[[2-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-2-oxoethyl]amino]-2,2-dimethylcyclobutane-1-carboxylic acid
CID 118561272
methyl 2-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-2-oxoethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-5-carboxylate
CID 118561274
methyl 2-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]-3-(2,2,2-trifluoroacetyl)oxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-5-carboxylate
CID 118561276
2-[3-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carbonyl]pyrrolidin-1-yl]acetic acid
CID 118561295
5-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-5-oxopentanoic acid
CID 118561299
4-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]-2-methylpiperidine-1-carboxylic acid
CID 118561320
1-[(4-chloro-2-fluorophenyl)methyl]-4-(4-ethoxycarbonylcyclohexyl)-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carboxylic acid
CID 118561322

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-5-carboxylate;2,2,2-trifluoroacetic acid?
The IUPAC name of methyl 2-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-5-carboxylate;2,2,2-trifluoroacetic acid (CID 118561273) is methyl 2-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-5-carboxylate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for methyl 2-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-5-carboxylate;2,2,2-trifluoroacetic acid?
The canonical SMILES for methyl 2-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-5-carboxylate;2,2,2-trifluoroacetic acid is COC(=O)C1CC2CN(CC(=O)N3CCc4c(C(F)(F)F)nn(Cc5ccc(Cl)cc5F)c4C3)CC2C1.O=C(O)C(F)(F)F.
What is the InChIKey of methyl 2-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-5-carboxylate;2,2,2-trifluoroacetic acid?
The InChIKey is BMBZJQIOIVTMJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClF4N4O3.C2HF3O2/c1-37-24(36)15-6-16-9-32(10-17(16)7-15)13-22(35)33-5-4-19-21(12-33)34(31-23(19)25(28,29)30)11-14-2-3-18(26)8-20(14)27;3-2(4,5)1(6)7/h2-3,8,15-17H,4-7,9-13H2,1H3;(H,6,7).
What are the key properties of methyl 2-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-5-carboxylate;2,2,2-trifluoroacetic acid?
methyl 2-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-5-carboxylate;2,2,2-trifluoroacetic acid has a molecular weight of 656.98 g/mol, XLogP of 4.39, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-5-carboxylate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118561273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).