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

C42H39F6N5O5 — CID 139513761

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

4-[[(3aR,6aS)-5-[4-[6-[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-5-carboxy-3-pyridinyl]-2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]amino]-6-methylpyridine-3-carboxylic acid (PubChem CID 139513761) has the molecular formula C42H39F6N5O5 and a molecular weight of 807.79 g/mol. Its IUPAC name is 4-[[(3aR,6aS)-5-[4-[6-[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-5-carboxy-3-pyridinyl]-2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]amino]-6-methylpyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 4-[[(3aR,6aS)-5-[4-[6-[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-5-carboxy-3-pyridinyl]-2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]amino]-6-methylpyridine-3-carboxylic acid
• PubChem CID: 139513761
• Molecular Formula: C42H39F6N5O5
• Molecular Weight: 807.79 g/mol
• Exact Mass: 807.29
• IUPAC Name: 4-[[(3aR,6aS)-5-[4-[6-[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-5-carboxy-3-pyridinyl]-2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]amino]-6-methylpyridine-3-carboxylic acid
• SMILES: Cc1cc(NC(=O)N2C[C@H]3CC(c4ccc(-c5cnc(N6C[C@H]7CC(c8ccccc8C(F)(F)F)C[C@H]7C6)c(C(=O)O)c5)cc4C(F)(F)F)C[C@H]3C2)c(C(=O)O)cn1
• InChI: InChI=1S/C42H39F6N5O5/c1-21-8-36(33(16-49-21)39(56)57)51-40(58)53-19-28-11-24(12-29(28)20-53)31-7-6-22(14-35(31)42(46,47)48)25-13-32(38(54)55)37(50-15-25)52-17-26-9-23(10-27(26)18-52)30-4-2-3-5-34(30)41(43,44)45/h2-8,13-16,23-24,26-29H,9-12,17-20H2,1H3,(H,54,55)(H,56,57)(H,49,51,58)/t23?,24?,26-,27+,28-,29+
• InChIKey: LNFRXONVKMQWAP-HTHDGNPJSA-N
• XLogP: 9.17
• TPSA: 135.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	807.79
LogP ≤ 5	9.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[[(3aR,6aS)-5-[4-[6-[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-5-carboxy-3-pyridinyl]-2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]amino]-6-methylpyridine-3-carboxylic acid?

The IUPAC name of 4-[[(3aR,6aS)-5-[4-[6-[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-5-carboxy-3-pyridinyl]-2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]amino]-6-methylpyridine-3-carboxylic acid (CID 139513761) is 4-[[(3aR,6aS)-5-[4-[6-[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-5-carboxy-3-pyridinyl]-2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]amino]-6-methylpyridine-3-carboxylic acid.

What is the SMILES notation for 4-[[(3aR,6aS)-5-[4-[6-[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-5-carboxy-3-pyridinyl]-2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]amino]-6-methylpyridine-3-carboxylic acid?

The canonical SMILES for 4-[[(3aR,6aS)-5-[4-[6-[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-5-carboxy-3-pyridinyl]-2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]amino]-6-methylpyridine-3-carboxylic acid is Cc1cc(NC(=O)N2C[C@H]3CC(c4ccc(-c5cnc(N6C[C@H]7CC(c8ccccc8C(F)(F)F)C[C@H]7C6)c(C(=O)O)c5)cc4C(F)(F)F)C[C@H]3C2)c(C(=O)O)cn1.

What is the InChIKey of 4-[[(3aR,6aS)-5-[4-[6-[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-5-carboxy-3-pyridinyl]-2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]amino]-6-methylpyridine-3-carboxylic acid?

The InChIKey is LNFRXONVKMQWAP-HTHDGNPJSA-N. The full InChI is InChI=1S/C42H39F6N5O5/c1-21-8-36(33(16-49-21)39(56)57)51-40(58)53-19-28-11-24(12-29(28)20-53)31-7-6-22(14-35(31)42(46,47)48)25-13-32(38(54)55)37(50-15-25)52-17-26-9-23(10-27(26)18-52)30-4-2-3-5-34(30)41(43,44)45/h2-8,13-16,23-24,26-29H,9-12,17-20H2,1H3,(H,54,55)(H,56,57)(H,49,51,58)/t23?,24?,26-,27+,28-,29+.

What are the key properties of 4-[[(3aR,6aS)-5-[4-[6-[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-5-carboxy-3-pyridinyl]-2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]amino]-6-methylpyridine-3-carboxylic acid?

4-[[(3aR,6aS)-5-[4-[6-[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-5-carboxy-3-pyridinyl]-2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]amino]-6-methylpyridine-3-carboxylic acid has a molecular weight of 807.79 g/mol, XLogP of 9.17, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(3aR,6aS)-5-[4-[6-[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-5-carboxy-3-pyridinyl]-2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]amino]-6-methylpyridine-3-carboxylic acid is sourced from PubChem (CID 139513761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).