(3S,3aS,6aR)-2-(5-fluoro-1H-indole-2-carbonyl)-N-[(2R)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide

C26H28F4N4O5 — CID 166170645

About (3S,3aS,6aR)-2-(5-fluoro-1H-indole-2-carbonyl)-N-[(2R)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide

(3S,3aS,6aR)-2-(5-fluoro-1H-indole-2-carbonyl)-N-[(2R)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide (PubChem CID 166170645) has the molecular formula C26H28F4N4O5 and a molecular weight of 552.53 g/mol. Its IUPAC name is (3S,3aS,6aR)-2-(5-fluoro-1H-indole-2-carbonyl)-N-[(2R)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide.

Molecular Properties

• Compound Name: (3S,3aS,6aR)-2-(5-fluoro-1H-indole-2-carbonyl)-N-[(2R)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
• PubChem CID: 166170645
• Molecular Formula: C26H28F4N4O5
• Molecular Weight: 552.53 g/mol
• Exact Mass: 552.20
• IUPAC Name: (3S,3aS,6aR)-2-(5-fluoro-1H-indole-2-carbonyl)-N-[(2R)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
• SMILES: O=C1NCC[C@H]1C[C@@H](NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)c1cc2cc(F)ccc2[nH]1)C(=O)COC(F)(F)F
• InChI: InChI=1S/C26H28F4N4O5/c27-16-4-5-18-15(8-16)10-20(32-18)25(38)34-11-14-2-1-3-17(14)22(34)24(37)33-19(9-13-6-7-31-23(13)36)21(35)12-39-26(28,29)30/h4-5,8,10,13-14,17,19,22,32H,1-3,6-7,9,11-12H2,(H,31,36)(H,33,37)/t13-,14-,17-,19+,22-/m0/s1
• InChIKey: BRLRURIFSZPTCY-AHRMCGQRSA-N
• XLogP: 2.66
• TPSA: 120.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.53
LogP ≤ 5	2.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3S,3aS,6aR)-2-(5-fluoro-1H-indole-2-carbonyl)-N-[(2R)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide?

The IUPAC name of (3S,3aS,6aR)-2-(5-fluoro-1H-indole-2-carbonyl)-N-[(2R)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide (CID 166170645) is (3S,3aS,6aR)-2-(5-fluoro-1H-indole-2-carbonyl)-N-[(2R)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide.

What is the SMILES notation for (3S,3aS,6aR)-2-(5-fluoro-1H-indole-2-carbonyl)-N-[(2R)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide?

The canonical SMILES for (3S,3aS,6aR)-2-(5-fluoro-1H-indole-2-carbonyl)-N-[(2R)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide is O=C1NCC[C@H]1C[C@@H](NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)c1cc2cc(F)ccc2[nH]1)C(=O)COC(F)(F)F.

What is the InChIKey of (3S,3aS,6aR)-2-(5-fluoro-1H-indole-2-carbonyl)-N-[(2R)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide?

The InChIKey is BRLRURIFSZPTCY-AHRMCGQRSA-N. The full InChI is InChI=1S/C26H28F4N4O5/c27-16-4-5-18-15(8-16)10-20(32-18)25(38)34-11-14-2-1-3-17(14)22(34)24(37)33-19(9-13-6-7-31-23(13)36)21(35)12-39-26(28,29)30/h4-5,8,10,13-14,17,19,22,32H,1-3,6-7,9,11-12H2,(H,31,36)(H,33,37)/t13-,14-,17-,19+,22-/m0/s1.

What are the key properties of (3S,3aS,6aR)-2-(5-fluoro-1H-indole-2-carbonyl)-N-[(2R)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide?

(3S,3aS,6aR)-2-(5-fluoro-1H-indole-2-carbonyl)-N-[(2R)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide has a molecular weight of 552.53 g/mol, XLogP of 2.66, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,3aS,6aR)-2-(5-fluoro-1H-indole-2-carbonyl)-N-[(2R)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide is sourced from PubChem (CID 166170645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).