2-[[(3aR,6aS)-5-[4-[5-[[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]amino]-6-carboxypyrazin-2-yl]-2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]amino]-6-methylpyrimidine-4-carboxylic acid

C41H38F6N8O6 — CID 129081945

IUPAC2-[[(3aR,6aS)-5-[4-[5-[[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]amino]-6-carboxypyrazin-2-yl]-2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]amino]-6-methylpyrimidine-4-carboxylic acid
SMILESCc1cc(C(=O)O)nc(NC(=O)N2C[C@H]3CC(c4ccc(-c5cnc(NC(=O)N6C[C@H]7CC(c8ccccc8C(F)(F)F)C[C@H]7C6)c(C(=O)O)n5)cc4C(F)(F)F)C[C@H]3C2)n1
InChIInChI=1S/C41H38F6N8O6/c1-19-8-31(35(56)57)51-37(49-19)53-39(61)55-17-25-11-22(12-26(25)18-55)28-7-6-20(13-30(28)41(45,46)47)32-14-48-34(33(50-32)36(58)59)52-38(60)54-15-23-9-21(10-24(23)16-54)27-4-2-3-5-29(27)40(42,43)44/h2-8,13-14,21-26H,9-12,15-18H2,1H3,(H,56,57)(H,58,59)(H,48,52,60)(H,49,51,53,61)/t21?,22?,23-,24+,25-,26+
InChIKeyLOMRLXLWUFTYQG-SVUFUNOJSA-N
MW852.79 g/mol
LogP7.99
Rot. Bonds7

About 2-[[(3aR,6aS)-5-[4-[5-[[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]amino]-6-carboxypyrazin-2-yl]-2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]amino]-6-methylpyrimidine-4-carboxylic acid

2-[[(3aR,6aS)-5-[4-[5-[[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]amino]-6-carboxypyrazin-2-yl]-2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]amino]-6-methylpyrimidine-4-carboxylic acid (PubChem CID 129081945) has the molecular formula C41H38F6N8O6 and a molecular weight of 852.79 g/mol. Its IUPAC name is 2-[[(3aR,6aS)-5-[4-[5-[[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]amino]-6-carboxypyrazin-2-yl]-2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]amino]-6-methylpyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name2-[[(3aR,6aS)-5-[4-[5-[[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]amino]-6-carboxypyrazin-2-yl]-2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]amino]-6-methylpyrimidine-4-carboxylic acid
PubChem CID129081945
Molecular FormulaC41H38F6N8O6
Molecular Weight852.79 g/mol
Exact Mass852.28
IUPAC Name2-[[(3aR,6aS)-5-[4-[5-[[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]amino]-6-carboxypyrazin-2-yl]-2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]amino]-6-methylpyrimidine-4-carboxylic acid
SMILESCc1cc(C(=O)O)nc(NC(=O)N2C[C@H]3CC(c4ccc(-c5cnc(NC(=O)N6C[C@H]7CC(c8ccccc8C(F)(F)F)C[C@H]7C6)c(C(=O)O)n5)cc4C(F)(F)F)C[C@H]3C2)n1
InChIInChI=1S/C41H38F6N8O6/c1-19-8-31(35(56)57)51-37(49-19)53-39(61)55-17-25-11-22(12-26(25)18-55)28-7-6-20(13-30(28)41(45,46)47)32-14-48-34(33(50-32)36(58)59)52-38(60)54-15-23-9-21(10-24(23)16-54)27-4-2-3-5-29(27)40(42,43)44/h2-8,13-14,21-26H,9-12,15-18H2,1H3,(H,56,57)(H,58,59)(H,48,52,60)(H,49,51,53,61)/t21?,22?,23-,24+,25-,26+
InChIKeyLOMRLXLWUFTYQG-SVUFUNOJSA-N
XLogP7.99
TPSA190.84 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500852.79
LogP ≤ 57.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 2-[[(3aR,6aS)-5-[4-[5-[[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]amino]-6-carboxypyrazin-2-yl]-2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]amino]-6-methylpyrimidine-4-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3aR,6aS)-5-[4-[5-[[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]amino]-6-carboxypyrazin-2-yl]-2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]amino]-6-methylpyrimidine-4-carboxylic acid?
The IUPAC name of 2-[[(3aR,6aS)-5-[4-[5-[[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]amino]-6-carboxypyrazin-2-yl]-2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]amino]-6-methylpyrimidine-4-carboxylic acid (CID 129081945) is 2-[[(3aR,6aS)-5-[4-[5-[[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]amino]-6-carboxypyrazin-2-yl]-2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]amino]-6-methylpyrimidine-4-carboxylic acid.
What is the SMILES notation for 2-[[(3aR,6aS)-5-[4-[5-[[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]amino]-6-carboxypyrazin-2-yl]-2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]amino]-6-methylpyrimidine-4-carboxylic acid?
The canonical SMILES for 2-[[(3aR,6aS)-5-[4-[5-[[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]amino]-6-carboxypyrazin-2-yl]-2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]amino]-6-methylpyrimidine-4-carboxylic acid is Cc1cc(C(=O)O)nc(NC(=O)N2C[C@H]3CC(c4ccc(-c5cnc(NC(=O)N6C[C@H]7CC(c8ccccc8C(F)(F)F)C[C@H]7C6)c(C(=O)O)n5)cc4C(F)(F)F)C[C@H]3C2)n1.
What is the InChIKey of 2-[[(3aR,6aS)-5-[4-[5-[[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]amino]-6-carboxypyrazin-2-yl]-2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]amino]-6-methylpyrimidine-4-carboxylic acid?
The InChIKey is LOMRLXLWUFTYQG-SVUFUNOJSA-N. The full InChI is InChI=1S/C41H38F6N8O6/c1-19-8-31(35(56)57)51-37(49-19)53-39(61)55-17-25-11-22(12-26(25)18-55)28-7-6-20(13-30(28)41(45,46)47)32-14-48-34(33(50-32)36(58)59)52-38(60)54-15-23-9-21(10-24(23)16-54)27-4-2-3-5-29(27)40(42,43)44/h2-8,13-14,21-26H,9-12,15-18H2,1H3,(H,56,57)(H,58,59)(H,48,52,60)(H,49,51,53,61)/t21?,22?,23-,24+,25-,26+.
What are the key properties of 2-[[(3aR,6aS)-5-[4-[5-[[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]amino]-6-carboxypyrazin-2-yl]-2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]amino]-6-methylpyrimidine-4-carboxylic acid?
2-[[(3aR,6aS)-5-[4-[5-[[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]amino]-6-carboxypyrazin-2-yl]-2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]amino]-6-methylpyrimidine-4-carboxylic acid has a molecular weight of 852.79 g/mol, XLogP of 7.99, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3aR,6aS)-5-[4-[5-[[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]amino]-6-carboxypyrazin-2-yl]-2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]amino]-6-methylpyrimidine-4-carboxylic acid is sourced from PubChem (CID 129081945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).