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

C27H26ClF7N4O5 — CID 118561276

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-(2,2,2-trifluoroacetyl)oxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-5-carboxylate
SMILESCOC(=O)C1CC2CN(CC(=O)N3CCc4c(C(F)(F)F)nn(Cc5ccc(Cl)cc5F)c4C3)C(OC(=O)C(F)(F)F)C2C1
InChIInChI=1S/C27H26ClF7N4O5/c1-43-24(41)14-6-15-9-38(23(18(15)7-14)44-25(42)27(33,34)35)12-21(40)37-5-4-17-20(11-37)39(36-22(17)26(30,31)32)10-13-2-3-16(28)8-19(13)29/h2-3,8,14-15,18,23H,4-7,9-12H2,1H3
InChIKeyLMUMHOSJUQSPSM-UHFFFAOYSA-N
MW654.97 g/mol
LogP4.19
Rot. Bonds6

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-(2,2,2-trifluoroacetyl)oxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-5-carboxylate

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 (PubChem CID 118561276) has the molecular formula C27H26ClF7N4O5 and a molecular weight of 654.97 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-(2,2,2-trifluoroacetyl)oxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-5-carboxylate.

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-(2,2,2-trifluoroacetyl)oxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-5-carboxylate
PubChem CID118561276
Molecular FormulaC27H26ClF7N4O5
Molecular Weight654.97 g/mol
Exact Mass654.15
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-(2,2,2-trifluoroacetyl)oxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-5-carboxylate
SMILESCOC(=O)C1CC2CN(CC(=O)N3CCc4c(C(F)(F)F)nn(Cc5ccc(Cl)cc5F)c4C3)C(OC(=O)C(F)(F)F)C2C1
InChIInChI=1S/C27H26ClF7N4O5/c1-43-24(41)14-6-15-9-38(23(18(15)7-14)44-25(42)27(33,34)35)12-21(40)37-5-4-17-20(11-37)39(36-22(17)26(30,31)32)10-13-2-3-16(28)8-19(13)29/h2-3,8,14-15,18,23H,4-7,9-12H2,1H3
InChIKeyLMUMHOSJUQSPSM-UHFFFAOYSA-N
XLogP4.19
TPSA93.97 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500654.97
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-(2,2,2-trifluoroacetyl)oxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-5-carboxylate with MolForge

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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-(2,2,2-trifluoroacetyl)oxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-5-carboxylate?
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-(2,2,2-trifluoroacetyl)oxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-5-carboxylate (CID 118561276) 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-(2,2,2-trifluoroacetyl)oxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-5-carboxylate.
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-(2,2,2-trifluoroacetyl)oxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-5-carboxylate?
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-(2,2,2-trifluoroacetyl)oxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-5-carboxylate is COC(=O)C1CC2CN(CC(=O)N3CCc4c(C(F)(F)F)nn(Cc5ccc(Cl)cc5F)c4C3)C(OC(=O)C(F)(F)F)C2C1.
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-(2,2,2-trifluoroacetyl)oxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-5-carboxylate?
The InChIKey is LMUMHOSJUQSPSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClF7N4O5/c1-43-24(41)14-6-15-9-38(23(18(15)7-14)44-25(42)27(33,34)35)12-21(40)37-5-4-17-20(11-37)39(36-22(17)26(30,31)32)10-13-2-3-16(28)8-19(13)29/h2-3,8,14-15,18,23H,4-7,9-12H2,1H3.
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-(2,2,2-trifluoroacetyl)oxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-5-carboxylate?
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 has a molecular weight of 654.97 g/mol, XLogP of 4.19, 6 rotatable bonds, 0 hydrogen bond donors, and 8 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-(2,2,2-trifluoroacetyl)oxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-5-carboxylate is sourced from PubChem (CID 118561276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).