3-[(4R,7aS)-5-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-4-(4-fluorophenyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]cyclopent-2-en-1-one;3-[(4R,7aS)-5-[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-4-(4-fluorophenyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]cyclopent-2-en-1-one;3-[(4R,7aS)-5-[2-[3,5-bis(trifluoromethyl)phenyl]propanoyl]-4-(4-fluorophenyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]cyclopent-2-en-1-one

C87H81F21N6O6 — CID 158922949

IUPAC3-[(4R,7aS)-5-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-4-(4-fluorophenyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]cyclopent-2-en-1-one;3-[(4R,7aS)-5-[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-4-(4-fluorophenyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]cyclopent-2-en-1-one;3-[(4R,7aS)-5-[2-[3,5-bis(trifluoromethyl)phenyl]propanoyl]-4-(4-fluorophenyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]cyclopent-2-en-1-one
SMILESCC(C(=O)N1CC[C@@H]2CN(C3=CC(=O)CC3)CC2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.CC(C)(C(=O)N1CC[C@@H]2CN(C3=CC(=O)CC3)CC2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.O=C1C=C(N2CC3[C@H](CCN(C(=O)Cc4cc(C(F)(F)F)cc(C(F)(F)F)c4)[C@H]3c3ccc(F)cc3)C2)CC1
InChIInChI=1S/C30H29F7N2O2.C29H27F7N2O2.C28H25F7N2O2/c1-28(2,19-11-20(29(32,33)34)13-21(12-19)30(35,36)37)27(41)39-10-9-18-15-38(23-7-8-24(40)14-23)16-25(18)26(39)17-3-5-22(31)6-4-17;1-16(19-10-20(28(31,32)33)12-21(11-19)29(34,35)36)27(40)38-9-8-18-14-37(23-6-7-24(39)13-23)15-25(18)26(38)17-2-4-22(30)5-3-17;29-21-3-1-17(2-4-21)26-24-15-36(22-5-6-23(38)13-22)14-18(24)7-8-37(26)25(39)11-16-9-19(27(30,31)32)12-20(10-16)28(33,34)35/h3-6,11-14,18,25-26H,7-10,15-16H2,1-2H3;2-5,10-13,16,18,25-26H,6-9,14-15H2,1H3;1-4,9-10,12-13,18,24,26H,5-8,11,14-15H2/t18-,25?,26+;16?,18-,25?,26+;18-,24?,26+/m111/s1
InChIKeyJIBKXACHKPISDP-XBVPIGCWSA-N
MW1705.60 g/mol
LogP19.82
Rot. Bonds12

About 3-[(4R,7aS)-5-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-4-(4-fluorophenyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]cyclopent-2-en-1-one;3-[(4R,7aS)-5-[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-4-(4-fluorophenyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]cyclopent-2-en-1-one;3-[(4R,7aS)-5-[2-[3,5-bis(trifluoromethyl)phenyl]propanoyl]-4-(4-fluorophenyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]cyclopent-2-en-1-one

3-[(4R,7aS)-5-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-4-(4-fluorophenyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]cyclopent-2-en-1-one;3-[(4R,7aS)-5-[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-4-(4-fluorophenyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]cyclopent-2-en-1-one;3-[(4R,7aS)-5-[2-[3,5-bis(trifluoromethyl)phenyl]propanoyl]-4-(4-fluorophenyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]cyclopent-2-en-1-one (PubChem CID 158922949) has the molecular formula C87H81F21N6O6 and a molecular weight of 1705.60 g/mol. Its IUPAC name is 3-[(4R,7aS)-5-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-4-(4-fluorophenyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]cyclopent-2-en-1-one;3-[(4R,7aS)-5-[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-4-(4-fluorophenyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]cyclopent-2-en-1-one;3-[(4R,7aS)-5-[2-[3,5-bis(trifluoromethyl)phenyl]propanoyl]-4-(4-fluorophenyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]cyclopent-2-en-1-one.

Molecular Properties

Compound Name3-[(4R,7aS)-5-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-4-(4-fluorophenyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]cyclopent-2-en-1-one;3-[(4R,7aS)-5-[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-4-(4-fluorophenyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]cyclopent-2-en-1-one;3-[(4R,7aS)-5-[2-[3,5-bis(trifluoromethyl)phenyl]propanoyl]-4-(4-fluorophenyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]cyclopent-2-en-1-one
PubChem CID158922949
Molecular FormulaC87H81F21N6O6
Molecular Weight1705.60 g/mol
Exact Mass1704.59
IUPAC Name3-[(4R,7aS)-5-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-4-(4-fluorophenyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]cyclopent-2-en-1-one;3-[(4R,7aS)-5-[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-4-(4-fluorophenyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]cyclopent-2-en-1-one;3-[(4R,7aS)-5-[2-[3,5-bis(trifluoromethyl)phenyl]propanoyl]-4-(4-fluorophenyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]cyclopent-2-en-1-one
SMILESCC(C(=O)N1CC[C@@H]2CN(C3=CC(=O)CC3)CC2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.CC(C)(C(=O)N1CC[C@@H]2CN(C3=CC(=O)CC3)CC2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.O=C1C=C(N2CC3[C@H](CCN(C(=O)Cc4cc(C(F)(F)F)cc(C(F)(F)F)c4)[C@H]3c3ccc(F)cc3)C2)CC1
InChIInChI=1S/C30H29F7N2O2.C29H27F7N2O2.C28H25F7N2O2/c1-28(2,19-11-20(29(32,33)34)13-21(12-19)30(35,36)37)27(41)39-10-9-18-15-38(23-7-8-24(40)14-23)16-25(18)26(39)17-3-5-22(31)6-4-17;1-16(19-10-20(28(31,32)33)12-21(11-19)29(34,35)36)27(40)38-9-8-18-14-37(23-6-7-24(39)13-23)15-25(18)26(38)17-2-4-22(30)5-3-17;29-21-3-1-17(2-4-21)26-24-15-36(22-5-6-23(38)13-22)14-18(24)7-8-37(26)25(39)11-16-9-19(27(30,31)32)12-20(10-16)28(33,34)35/h3-6,11-14,18,25-26H,7-10,15-16H2,1-2H3;2-5,10-13,16,18,25-26H,6-9,14-15H2,1H3;1-4,9-10,12-13,18,24,26H,5-8,11,14-15H2/t18-,25?,26+;16?,18-,25?,26+;18-,24?,26+/m111/s1
InChIKeyJIBKXACHKPISDP-XBVPIGCWSA-N
XLogP19.82
TPSA121.86 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms120
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001705.60
LogP ≤ 519.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 3-[(4R,7aS)-5-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-4-(4-fluorophenyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]cyclopent-2-en-1-one;3-[(4R,7aS)-5-[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-4-(4-fluorophenyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]cyclopent-2-en-1-one;3-[(4R,7aS)-5-[2-[3,5-bis(trifluoromethyl)phenyl]propanoyl]-4-(4-fluorophenyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]cyclopent-2-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(4R,7aS)-5-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-4-(4-fluorophenyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]cyclopent-2-en-1-one;3-[(4R,7aS)-5-[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-4-(4-fluorophenyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]cyclopent-2-en-1-one;3-[(4R,7aS)-5-[2-[3,5-bis(trifluoromethyl)phenyl]propanoyl]-4-(4-fluorophenyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]cyclopent-2-en-1-one?
The IUPAC name of 3-[(4R,7aS)-5-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-4-(4-fluorophenyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]cyclopent-2-en-1-one;3-[(4R,7aS)-5-[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-4-(4-fluorophenyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]cyclopent-2-en-1-one;3-[(4R,7aS)-5-[2-[3,5-bis(trifluoromethyl)phenyl]propanoyl]-4-(4-fluorophenyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]cyclopent-2-en-1-one (CID 158922949) is 3-[(4R,7aS)-5-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-4-(4-fluorophenyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]cyclopent-2-en-1-one;3-[(4R,7aS)-5-[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-4-(4-fluorophenyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]cyclopent-2-en-1-one;3-[(4R,7aS)-5-[2-[3,5-bis(trifluoromethyl)phenyl]propanoyl]-4-(4-fluorophenyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]cyclopent-2-en-1-one.
What is the SMILES notation for 3-[(4R,7aS)-5-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-4-(4-fluorophenyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]cyclopent-2-en-1-one;3-[(4R,7aS)-5-[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-4-(4-fluorophenyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]cyclopent-2-en-1-one;3-[(4R,7aS)-5-[2-[3,5-bis(trifluoromethyl)phenyl]propanoyl]-4-(4-fluorophenyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]cyclopent-2-en-1-one?
The canonical SMILES for 3-[(4R,7aS)-5-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-4-(4-fluorophenyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]cyclopent-2-en-1-one;3-[(4R,7aS)-5-[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-4-(4-fluorophenyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]cyclopent-2-en-1-one;3-[(4R,7aS)-5-[2-[3,5-bis(trifluoromethyl)phenyl]propanoyl]-4-(4-fluorophenyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]cyclopent-2-en-1-one is CC(C(=O)N1CC[C@@H]2CN(C3=CC(=O)CC3)CC2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.CC(C)(C(=O)N1CC[C@@H]2CN(C3=CC(=O)CC3)CC2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.O=C1C=C(N2CC3[C@H](CCN(C(=O)Cc4cc(C(F)(F)F)cc(C(F)(F)F)c4)[C@H]3c3ccc(F)cc3)C2)CC1.
What is the InChIKey of 3-[(4R,7aS)-5-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-4-(4-fluorophenyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]cyclopent-2-en-1-one;3-[(4R,7aS)-5-[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-4-(4-fluorophenyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]cyclopent-2-en-1-one;3-[(4R,7aS)-5-[2-[3,5-bis(trifluoromethyl)phenyl]propanoyl]-4-(4-fluorophenyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]cyclopent-2-en-1-one?
The InChIKey is JIBKXACHKPISDP-XBVPIGCWSA-N. The full InChI is InChI=1S/C30H29F7N2O2.C29H27F7N2O2.C28H25F7N2O2/c1-28(2,19-11-20(29(32,33)34)13-21(12-19)30(35,36)37)27(41)39-10-9-18-15-38(23-7-8-24(40)14-23)16-25(18)26(39)17-3-5-22(31)6-4-17;1-16(19-10-20(28(31,32)33)12-21(11-19)29(34,35)36)27(40)38-9-8-18-14-37(23-6-7-24(39)13-23)15-25(18)26(38)17-2-4-22(30)5-3-17;29-21-3-1-17(2-4-21)26-24-15-36(22-5-6-23(38)13-22)14-18(24)7-8-37(26)25(39)11-16-9-19(27(30,31)32)12-20(10-16)28(33,34)35/h3-6,11-14,18,25-26H,7-10,15-16H2,1-2H3;2-5,10-13,16,18,25-26H,6-9,14-15H2,1H3;1-4,9-10,12-13,18,24,26H,5-8,11,14-15H2/t18-,25?,26+;16?,18-,25?,26+;18-,24?,26+/m111/s1.
What are the key properties of 3-[(4R,7aS)-5-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-4-(4-fluorophenyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]cyclopent-2-en-1-one;3-[(4R,7aS)-5-[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-4-(4-fluorophenyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]cyclopent-2-en-1-one;3-[(4R,7aS)-5-[2-[3,5-bis(trifluoromethyl)phenyl]propanoyl]-4-(4-fluorophenyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]cyclopent-2-en-1-one?
3-[(4R,7aS)-5-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-4-(4-fluorophenyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]cyclopent-2-en-1-one;3-[(4R,7aS)-5-[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-4-(4-fluorophenyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]cyclopent-2-en-1-one;3-[(4R,7aS)-5-[2-[3,5-bis(trifluoromethyl)phenyl]propanoyl]-4-(4-fluorophenyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]cyclopent-2-en-1-one has a molecular weight of 1705.60 g/mol, XLogP of 19.82, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4R,7aS)-5-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-4-(4-fluorophenyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]cyclopent-2-en-1-one;3-[(4R,7aS)-5-[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-4-(4-fluorophenyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]cyclopent-2-en-1-one;3-[(4R,7aS)-5-[2-[3,5-bis(trifluoromethyl)phenyl]propanoyl]-4-(4-fluorophenyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]cyclopent-2-en-1-one is sourced from PubChem (CID 158922949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).