2-[[(3aS,6aR)-5-[4-[6-[[[(3aR,6aS)-5-[4-[2-[(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-4-methoxycarbonyl-6-methylpyrimidin-5-yl]-2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-hydroxymethyl]amino]-5-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

C62H60F9N11O8 — CID 139513757

About 2-[[(3aS,6aR)-5-[4-[6-[[[(3aR,6aS)-5-[4-[2-[(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-4-methoxycarbonyl-6-methylpyrimidin-5-yl]-2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-hydroxymethyl]amino]-5-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-[[(3aS,6aR)-5-[4-[6-[[[(3aR,6aS)-5-[4-[2-[(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-4-methoxycarbonyl-6-methylpyrimidin-5-yl]-2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-hydroxymethyl]amino]-5-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 139513757) has the molecular formula C62H60F9N11O8 and a molecular weight of 1258.21 g/mol. Its IUPAC name is 2-[[(3aS,6aR)-5-[4-[6-[[[(3aR,6aS)-5-[4-[2-[(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-4-methoxycarbonyl-6-methylpyrimidin-5-yl]-2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-hydroxymethyl]amino]-5-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 Name: 2-[[(3aS,6aR)-5-[4-[6-[[[(3aR,6aS)-5-[4-[2-[(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-4-methoxycarbonyl-6-methylpyrimidin-5-yl]-2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-hydroxymethyl]amino]-5-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: 139513757
• Molecular Formula: C62H60F9N11O8
• Molecular Weight: 1258.21 g/mol
• Exact Mass: 1257.45
• IUPAC Name: 2-[[(3aS,6aR)-5-[4-[6-[[[(3aR,6aS)-5-[4-[2-[(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-4-methoxycarbonyl-6-methylpyrimidin-5-yl]-2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-hydroxymethyl]amino]-5-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
• SMILES: COC(=O)c1nc(N2C[C@H]3CC(c4ccccc4C(F)(F)F)C[C@H]3C2)nc(C)c1-c1ccc(C2C[C@@H]3CN(C(O)Nc4nc(-c5ccc(C6C[C@@H]7CN(C(=O)Nc8nc(C)cc(C(=O)O)n8)C[C@@H]7C6)c(C(F)(F)F)c5)cnc4C(=O)O)C[C@@H]3C2)c(C(F)(F)F)c1
• InChI: InChI=1S/C62H60F9N11O8/c1-28-12-47(53(83)84)76-56(73-28)79-59(89)82-26-39-15-33(16-40(39)27-82)42-10-8-30(19-45(42)61(66,67)68)48-21-72-51(54(85)86)52(75-48)78-58(88)81-24-37-17-34(18-38(37)25-81)43-11-9-31(20-46(43)62(69,70)71)49-29(2)74-57(77-50(49)55(87)90-3)80-22-35-13-32(14-36(35)23-80)41-6-4-5-7-44(41)60(63,64)65/h4-12,19-21,32-40,58,88H,13-18,22-27H2,1-3H3,(H,75,78)(H,83,84)(H,85,86)(H,73,76,79,89)/t32?,33?,34?,35-,36+,37-,38+,39-,40+,58?
• InChIKey: QTVUKONXUSUSCM-VKWVQCDLSA-N
• XLogP: 11.35
• TPSA: 249.32 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 13
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1258.21
LogP ≤ 5	11.35
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[(3aS,6aR)-5-[4-[6-[[[(3aR,6aS)-5-[4-[2-[(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-4-methoxycarbonyl-6-methylpyrimidin-5-yl]-2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-hydroxymethyl]amino]-5-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-[[(3aS,6aR)-5-[4-[6-[[[(3aR,6aS)-5-[4-[2-[(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-4-methoxycarbonyl-6-methylpyrimidin-5-yl]-2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-hydroxymethyl]amino]-5-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 139513757) is 2-[[(3aS,6aR)-5-[4-[6-[[[(3aR,6aS)-5-[4-[2-[(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-4-methoxycarbonyl-6-methylpyrimidin-5-yl]-2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-hydroxymethyl]amino]-5-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-[[(3aS,6aR)-5-[4-[6-[[[(3aR,6aS)-5-[4-[2-[(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-4-methoxycarbonyl-6-methylpyrimidin-5-yl]-2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-hydroxymethyl]amino]-5-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-[[(3aS,6aR)-5-[4-[6-[[[(3aR,6aS)-5-[4-[2-[(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-4-methoxycarbonyl-6-methylpyrimidin-5-yl]-2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-hydroxymethyl]amino]-5-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 COC(=O)c1nc(N2C[C@H]3CC(c4ccccc4C(F)(F)F)C[C@H]3C2)nc(C)c1-c1ccc(C2C[C@@H]3CN(C(O)Nc4nc(-c5ccc(C6C[C@@H]7CN(C(=O)Nc8nc(C)cc(C(=O)O)n8)C[C@@H]7C6)c(C(F)(F)F)c5)cnc4C(=O)O)C[C@@H]3C2)c(C(F)(F)F)c1.

What is the InChIKey of 2-[[(3aS,6aR)-5-[4-[6-[[[(3aR,6aS)-5-[4-[2-[(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-4-methoxycarbonyl-6-methylpyrimidin-5-yl]-2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-hydroxymethyl]amino]-5-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 QTVUKONXUSUSCM-VKWVQCDLSA-N. The full InChI is InChI=1S/C62H60F9N11O8/c1-28-12-47(53(83)84)76-56(73-28)79-59(89)82-26-39-15-33(16-40(39)27-82)42-10-8-30(19-45(42)61(66,67)68)48-21-72-51(54(85)86)52(75-48)78-58(88)81-24-37-17-34(18-38(37)25-81)43-11-9-31(20-46(43)62(69,70)71)49-29(2)74-57(77-50(49)55(87)90-3)80-22-35-13-32(14-36(35)23-80)41-6-4-5-7-44(41)60(63,64)65/h4-12,19-21,32-40,58,88H,13-18,22-27H2,1-3H3,(H,75,78)(H,83,84)(H,85,86)(H,73,76,79,89)/t32?,33?,34?,35-,36+,37-,38+,39-,40+,58?.

What are the key properties of 2-[[(3aS,6aR)-5-[4-[6-[[[(3aR,6aS)-5-[4-[2-[(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-4-methoxycarbonyl-6-methylpyrimidin-5-yl]-2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-hydroxymethyl]amino]-5-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-[[(3aS,6aR)-5-[4-[6-[[[(3aR,6aS)-5-[4-[2-[(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-4-methoxycarbonyl-6-methylpyrimidin-5-yl]-2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-hydroxymethyl]amino]-5-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 1258.21 g/mol, XLogP of 11.35, 13 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(3aS,6aR)-5-[4-[6-[[[(3aR,6aS)-5-[4-[2-[(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-4-methoxycarbonyl-6-methylpyrimidin-5-yl]-2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-hydroxymethyl]amino]-5-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 139513757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).