(3S)-N-[(3S,5S,6R)-6-methyl-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)piperidin-3-yl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,5'-6,7-dihydro-4H-1-benzofuran]-2'-carboxamide

C29H27F3N4O4 — CID 175969307

About (3S)-N-[(3S,5S,6R)-6-methyl-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)piperidin-3-yl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,5'-6,7-dihydro-4H-1-benzofuran]-2'-carboxamide

(3S)-N-[(3S,5S,6R)-6-methyl-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)piperidin-3-yl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,5'-6,7-dihydro-4H-1-benzofuran]-2'-carboxamide (PubChem CID 175969307) has the molecular formula C29H27F3N4O4 and a molecular weight of 552.55 g/mol. Its IUPAC name is (3S)-N-[(3S,5S,6R)-6-methyl-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)piperidin-3-yl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,5'-6,7-dihydro-4H-1-benzofuran]-2'-carboxamide.

Molecular Properties

• Compound Name: (3S)-N-[(3S,5S,6R)-6-methyl-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)piperidin-3-yl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,5'-6,7-dihydro-4H-1-benzofuran]-2'-carboxamide
• PubChem CID: 175969307
• Molecular Formula: C29H27F3N4O4
• Molecular Weight: 552.55 g/mol
• Exact Mass: 552.20
• IUPAC Name: (3S)-N-[(3S,5S,6R)-6-methyl-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)piperidin-3-yl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,5'-6,7-dihydro-4H-1-benzofuran]-2'-carboxamide
• SMILES: C[C@@H]1[C@H](c2ccccc2)C[C@H](NC(=O)c2cc3c(o2)CC[C@@]2(C3)C(=O)Nc3ncccc32)C(=O)N1CC(F)(F)F
• InChI: InChI=1S/C29H27F3N4O4/c1-16-19(17-6-3-2-4-7-17)13-21(26(38)36(16)15-29(30,31)32)34-25(37)23-12-18-14-28(10-9-22(18)40-23)20-8-5-11-33-24(20)35-27(28)39/h2-8,11-12,16,19,21H,9-10,13-15H2,1H3,(H,34,37)(H,33,35,39)/t16-,19-,21+,28+/m1/s1
• InChIKey: LXWVCUAXMWADOR-HNAXLCHDSA-N
• XLogP: 4.12
• TPSA: 104.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.55
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(3S,5S,6R)-6-methyl-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)piperidin-3-yl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,5'-6,7-dihydro-4H-1-benzofuran]-2'-carboxamide?

The IUPAC name of (3S)-N-[(3S,5S,6R)-6-methyl-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)piperidin-3-yl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,5'-6,7-dihydro-4H-1-benzofuran]-2'-carboxamide (CID 175969307) is (3S)-N-[(3S,5S,6R)-6-methyl-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)piperidin-3-yl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,5'-6,7-dihydro-4H-1-benzofuran]-2'-carboxamide.

What is the SMILES notation for (3S)-N-[(3S,5S,6R)-6-methyl-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)piperidin-3-yl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,5'-6,7-dihydro-4H-1-benzofuran]-2'-carboxamide?

The canonical SMILES for (3S)-N-[(3S,5S,6R)-6-methyl-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)piperidin-3-yl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,5'-6,7-dihydro-4H-1-benzofuran]-2'-carboxamide is C[C@@H]1[C@H](c2ccccc2)C[C@H](NC(=O)c2cc3c(o2)CC[C@@]2(C3)C(=O)Nc3ncccc32)C(=O)N1CC(F)(F)F.

What is the InChIKey of (3S)-N-[(3S,5S,6R)-6-methyl-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)piperidin-3-yl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,5'-6,7-dihydro-4H-1-benzofuran]-2'-carboxamide?

The InChIKey is LXWVCUAXMWADOR-HNAXLCHDSA-N. The full InChI is InChI=1S/C29H27F3N4O4/c1-16-19(17-6-3-2-4-7-17)13-21(26(38)36(16)15-29(30,31)32)34-25(37)23-12-18-14-28(10-9-22(18)40-23)20-8-5-11-33-24(20)35-27(28)39/h2-8,11-12,16,19,21H,9-10,13-15H2,1H3,(H,34,37)(H,33,35,39)/t16-,19-,21+,28+/m1/s1.

What are the key properties of (3S)-N-[(3S,5S,6R)-6-methyl-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)piperidin-3-yl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,5'-6,7-dihydro-4H-1-benzofuran]-2'-carboxamide?

(3S)-N-[(3S,5S,6R)-6-methyl-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)piperidin-3-yl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,5'-6,7-dihydro-4H-1-benzofuran]-2'-carboxamide has a molecular weight of 552.55 g/mol, XLogP of 4.12, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-[(3S,5S,6R)-6-methyl-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)piperidin-3-yl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,5'-6,7-dihydro-4H-1-benzofuran]-2'-carboxamide is sourced from PubChem (CID 175969307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).