2-[(3aR,6aS)-5-[4-[2-[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-4-carboxypyrimidin-5-yl]-2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-5-[[4-[(3aS,6aR)-2-(5-carboxypyrimidin-2-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-3-(trifluoromethyl)phenyl]methyl]pyrimidine-4-carboxylic acid

C58H52F9N9O6 — CID 130378019

IUPAC2-[(3aR,6aS)-5-[4-[2-[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-4-carboxypyrimidin-5-yl]-2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-5-[[4-[(3aS,6aR)-2-(5-carboxypyrimidin-2-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-3-(trifluoromethyl)phenyl]methyl]pyrimidine-4-carboxylic acid
SMILESO=C(O)c1cnc(N2C[C@H]3CC(c4ccc(Cc5cnc(N6C[C@H]7CC(c8ccc(-c9cnc(N%10C[C@H]%11CC(c%12ccccc%12C(F)(F)F)C[C@H]%11C%10)nc9C(=O)O)cc8C(F)(F)F)C[C@H]7C6)nc5C(=O)O)cc4C(F)(F)F)C[C@H]3C2)nc1
InChIInChI=1S/C58H52F9N9O6/c59-56(60,61)45-4-2-1-3-41(45)30-11-36-26-76(27-37(36)12-30)55-71-21-44(49(73-55)52(81)82)29-6-8-43(47(17-29)58(65,66)67)32-15-38-24-75(25-39(38)16-32)54-70-18-33(48(72-54)51(79)80)9-28-5-7-42(46(10-28)57(62,63)64)31-13-34-22-74(23-35(34)14-31)53-68-19-40(20-69-53)50(77)78/h1-8,10,17-21,30-32,34-39H,9,11-16,22-27H2,(H,77,78)(H,79,80)(H,81,82)/t30?,31?,32?,34-,35+,36-,37+,38-,39+
InChIKeyAQAKCYVETUZLND-DPTOLPIDSA-N
MW1142.09 g/mol
LogP11.36
Rot. Bonds12

About 2-[(3aR,6aS)-5-[4-[2-[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-4-carboxypyrimidin-5-yl]-2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-5-[[4-[(3aS,6aR)-2-(5-carboxypyrimidin-2-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-3-(trifluoromethyl)phenyl]methyl]pyrimidine-4-carboxylic acid

2-[(3aR,6aS)-5-[4-[2-[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-4-carboxypyrimidin-5-yl]-2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-5-[[4-[(3aS,6aR)-2-(5-carboxypyrimidin-2-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-3-(trifluoromethyl)phenyl]methyl]pyrimidine-4-carboxylic acid (PubChem CID 130378019) has the molecular formula C58H52F9N9O6 and a molecular weight of 1142.09 g/mol. Its IUPAC name is 2-[(3aR,6aS)-5-[4-[2-[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-4-carboxypyrimidin-5-yl]-2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-5-[[4-[(3aS,6aR)-2-(5-carboxypyrimidin-2-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-3-(trifluoromethyl)phenyl]methyl]pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name2-[(3aR,6aS)-5-[4-[2-[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-4-carboxypyrimidin-5-yl]-2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-5-[[4-[(3aS,6aR)-2-(5-carboxypyrimidin-2-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-3-(trifluoromethyl)phenyl]methyl]pyrimidine-4-carboxylic acid
PubChem CID130378019
Molecular FormulaC58H52F9N9O6
Molecular Weight1142.09 g/mol
Exact Mass1141.39
IUPAC Name2-[(3aR,6aS)-5-[4-[2-[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-4-carboxypyrimidin-5-yl]-2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-5-[[4-[(3aS,6aR)-2-(5-carboxypyrimidin-2-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-3-(trifluoromethyl)phenyl]methyl]pyrimidine-4-carboxylic acid
SMILESO=C(O)c1cnc(N2C[C@H]3CC(c4ccc(Cc5cnc(N6C[C@H]7CC(c8ccc(-c9cnc(N%10C[C@H]%11CC(c%12ccccc%12C(F)(F)F)C[C@H]%11C%10)nc9C(=O)O)cc8C(F)(F)F)C[C@H]7C6)nc5C(=O)O)cc4C(F)(F)F)C[C@H]3C2)nc1
InChIInChI=1S/C58H52F9N9O6/c59-56(60,61)45-4-2-1-3-41(45)30-11-36-26-76(27-37(36)12-30)55-71-21-44(49(73-55)52(81)82)29-6-8-43(47(17-29)58(65,66)67)32-15-38-24-75(25-39(38)16-32)54-70-18-33(48(72-54)51(79)80)9-28-5-7-42(46(10-28)57(62,63)64)31-13-34-22-74(23-35(34)14-31)53-68-19-40(20-69-53)50(77)78/h1-8,10,17-21,30-32,34-39H,9,11-16,22-27H2,(H,77,78)(H,79,80)(H,81,82)/t30?,31?,32?,34-,35+,36-,37+,38-,39+
InChIKeyAQAKCYVETUZLND-DPTOLPIDSA-N
XLogP11.36
TPSA198.96 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001142.09
LogP ≤ 511.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze 2-[(3aR,6aS)-5-[4-[2-[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-4-carboxypyrimidin-5-yl]-2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-5-[[4-[(3aS,6aR)-2-(5-carboxypyrimidin-2-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-3-(trifluoromethyl)phenyl]methyl]pyrimidine-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(3aR,6aS)-5-[4-[2-[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-4-carboxypyrimidin-5-yl]-2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-5-[[4-[(3aS,6aR)-2-(5-carboxypyrimidin-2-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-3-(trifluoromethyl)phenyl]methyl]pyrimidine-4-carboxylic acid?
The IUPAC name of 2-[(3aR,6aS)-5-[4-[2-[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-4-carboxypyrimidin-5-yl]-2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-5-[[4-[(3aS,6aR)-2-(5-carboxypyrimidin-2-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-3-(trifluoromethyl)phenyl]methyl]pyrimidine-4-carboxylic acid (CID 130378019) is 2-[(3aR,6aS)-5-[4-[2-[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-4-carboxypyrimidin-5-yl]-2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-5-[[4-[(3aS,6aR)-2-(5-carboxypyrimidin-2-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-3-(trifluoromethyl)phenyl]methyl]pyrimidine-4-carboxylic acid.
What is the SMILES notation for 2-[(3aR,6aS)-5-[4-[2-[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-4-carboxypyrimidin-5-yl]-2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-5-[[4-[(3aS,6aR)-2-(5-carboxypyrimidin-2-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-3-(trifluoromethyl)phenyl]methyl]pyrimidine-4-carboxylic acid?
The canonical SMILES for 2-[(3aR,6aS)-5-[4-[2-[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-4-carboxypyrimidin-5-yl]-2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-5-[[4-[(3aS,6aR)-2-(5-carboxypyrimidin-2-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-3-(trifluoromethyl)phenyl]methyl]pyrimidine-4-carboxylic acid is O=C(O)c1cnc(N2C[C@H]3CC(c4ccc(Cc5cnc(N6C[C@H]7CC(c8ccc(-c9cnc(N%10C[C@H]%11CC(c%12ccccc%12C(F)(F)F)C[C@H]%11C%10)nc9C(=O)O)cc8C(F)(F)F)C[C@H]7C6)nc5C(=O)O)cc4C(F)(F)F)C[C@H]3C2)nc1.
What is the InChIKey of 2-[(3aR,6aS)-5-[4-[2-[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-4-carboxypyrimidin-5-yl]-2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-5-[[4-[(3aS,6aR)-2-(5-carboxypyrimidin-2-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-3-(trifluoromethyl)phenyl]methyl]pyrimidine-4-carboxylic acid?
The InChIKey is AQAKCYVETUZLND-DPTOLPIDSA-N. The full InChI is InChI=1S/C58H52F9N9O6/c59-56(60,61)45-4-2-1-3-41(45)30-11-36-26-76(27-37(36)12-30)55-71-21-44(49(73-55)52(81)82)29-6-8-43(47(17-29)58(65,66)67)32-15-38-24-75(25-39(38)16-32)54-70-18-33(48(72-54)51(79)80)9-28-5-7-42(46(10-28)57(62,63)64)31-13-34-22-74(23-35(34)14-31)53-68-19-40(20-69-53)50(77)78/h1-8,10,17-21,30-32,34-39H,9,11-16,22-27H2,(H,77,78)(H,79,80)(H,81,82)/t30?,31?,32?,34-,35+,36-,37+,38-,39+.
What are the key properties of 2-[(3aR,6aS)-5-[4-[2-[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-4-carboxypyrimidin-5-yl]-2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-5-[[4-[(3aS,6aR)-2-(5-carboxypyrimidin-2-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-3-(trifluoromethyl)phenyl]methyl]pyrimidine-4-carboxylic acid?
2-[(3aR,6aS)-5-[4-[2-[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-4-carboxypyrimidin-5-yl]-2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-5-[[4-[(3aS,6aR)-2-(5-carboxypyrimidin-2-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-3-(trifluoromethyl)phenyl]methyl]pyrimidine-4-carboxylic acid has a molecular weight of 1142.09 g/mol, XLogP of 11.36, 12 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aR,6aS)-5-[4-[2-[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-4-carboxypyrimidin-5-yl]-2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-5-[[4-[(3aS,6aR)-2-(5-carboxypyrimidin-2-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-3-(trifluoromethyl)phenyl]methyl]pyrimidine-4-carboxylic acid is sourced from PubChem (CID 130378019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).