(3S)-N-[(3S,5S,6R)-1-ethyl-6-methyl-2-oxo-5-(2,3,5-trifluorophenyl)piperidin-3-yl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-3'-carboxamide

C29H26F3N5O3 — CID 118028746

About (3S)-N-[(3S,5S,6R)-1-ethyl-6-methyl-2-oxo-5-(2,3,5-trifluorophenyl)piperidin-3-yl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-3'-carboxamide

(3S)-N-[(3S,5S,6R)-1-ethyl-6-methyl-2-oxo-5-(2,3,5-trifluorophenyl)piperidin-3-yl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-3'-carboxamide (PubChem CID 118028746) has the molecular formula C29H26F3N5O3 and a molecular weight of 549.55 g/mol. Its IUPAC name is (3S)-N-[(3S,5S,6R)-1-ethyl-6-methyl-2-oxo-5-(2,3,5-trifluorophenyl)piperidin-3-yl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-3'-carboxamide.

Molecular Properties

• Compound Name: (3S)-N-[(3S,5S,6R)-1-ethyl-6-methyl-2-oxo-5-(2,3,5-trifluorophenyl)piperidin-3-yl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-3'-carboxamide
• PubChem CID: 118028746
• Molecular Formula: C29H26F3N5O3
• Molecular Weight: 549.55 g/mol
• Exact Mass: 549.20
• IUPAC Name: (3S)-N-[(3S,5S,6R)-1-ethyl-6-methyl-2-oxo-5-(2,3,5-trifluorophenyl)piperidin-3-yl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-3'-carboxamide
• SMILES: CCN1C(=O)[C@@H](NC(=O)c2cnc3c(c2)C[C@@]2(C3)C(=O)Nc3ncccc32)C[C@@H](c2cc(F)cc(F)c2F)[C@H]1C
• InChI: InChI=1S/C29H26F3N5O3/c1-3-37-14(2)18(19-8-17(30)9-21(31)24(19)32)10-22(27(37)39)35-26(38)16-7-15-11-29(12-23(15)34-13-16)20-5-4-6-33-25(20)36-28(29)40/h4-9,13-14,18,22H,3,10-12H2,1-2H3,(H,35,38)(H,33,36,40)/t14-,18-,22+,29+/m1/s1
• InChIKey: MUVGEPVUKZHVJQ-BUJGTURPSA-N
• XLogP: 3.41
• TPSA: 104.29 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	549.55
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (3S)-N-[(3S,5S,6R)-1-ethyl-6-methyl-2-oxo-5-(2,3,5-trifluorophenyl)piperidin-3-yl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-3'-carboxamide (CID 118028746) is (3S)-N-[(3S,5S,6R)-1-ethyl-6-methyl-2-oxo-5-(2,3,5-trifluorophenyl)piperidin-3-yl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-3'-carboxamide.

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

The canonical SMILES for (3S)-N-[(3S,5S,6R)-1-ethyl-6-methyl-2-oxo-5-(2,3,5-trifluorophenyl)piperidin-3-yl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-3'-carboxamide is CCN1C(=O)[C@@H](NC(=O)c2cnc3c(c2)C[C@@]2(C3)C(=O)Nc3ncccc32)C[C@@H](c2cc(F)cc(F)c2F)[C@H]1C.

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

The InChIKey is MUVGEPVUKZHVJQ-BUJGTURPSA-N. The full InChI is InChI=1S/C29H26F3N5O3/c1-3-37-14(2)18(19-8-17(30)9-21(31)24(19)32)10-22(27(37)39)35-26(38)16-7-15-11-29(12-23(15)34-13-16)20-5-4-6-33-25(20)36-28(29)40/h4-9,13-14,18,22H,3,10-12H2,1-2H3,(H,35,38)(H,33,36,40)/t14-,18-,22+,29+/m1/s1.

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

(3S)-N-[(3S,5S,6R)-1-ethyl-6-methyl-2-oxo-5-(2,3,5-trifluorophenyl)piperidin-3-yl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-3'-carboxamide has a molecular weight of 549.55 g/mol, XLogP of 3.41, 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)-1-ethyl-6-methyl-2-oxo-5-(2,3,5-trifluorophenyl)piperidin-3-yl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-3'-carboxamide is sourced from PubChem (CID 118028746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).