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

C29H24F7N5O3 — CID 162590423

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

(3S)-5-fluoro-N-[(3S,5S,6R)-2-hydroxy-6-methyl-1-(2,2,2-trifluoroethyl)-5-(2,3,6-trifluorophenyl)piperidin-3-yl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-3'-carboxamide (PubChem CID 162590423) has the molecular formula C29H24F7N5O3 and a molecular weight of 623.53 g/mol. Its IUPAC name is (3S)-5-fluoro-N-[(3S,5S,6R)-2-hydroxy-6-methyl-1-(2,2,2-trifluoroethyl)-5-(2,3,6-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)-5-fluoro-N-[(3S,5S,6R)-2-hydroxy-6-methyl-1-(2,2,2-trifluoroethyl)-5-(2,3,6-trifluorophenyl)piperidin-3-yl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-3'-carboxamide
• PubChem CID: 162590423
• Molecular Formula: C29H24F7N5O3
• Molecular Weight: 623.53 g/mol
• Exact Mass: 623.18
• IUPAC Name: (3S)-5-fluoro-N-[(3S,5S,6R)-2-hydroxy-6-methyl-1-(2,2,2-trifluoroethyl)-5-(2,3,6-trifluorophenyl)piperidin-3-yl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-3'-carboxamide
• SMILES: C[C@@H]1[C@H](c2c(F)ccc(F)c2F)C[C@H](NC(=O)c2cnc3c(c2)C[C@@]2(C3)C(=O)Nc3ncc(F)cc32)C(O)N1CC(F)(F)F
• InChI: InChI=1S/C29H24F7N5O3/c1-12-16(22-18(31)2-3-19(32)23(22)33)6-20(26(43)41(12)11-29(34,35)36)39-25(42)14-4-13-7-28(8-21(13)37-9-14)17-5-15(30)10-38-24(17)40-27(28)44/h2-5,9-10,12,16,20,26,43H,6-8,11H2,1H3,(H,39,42)(H,38,40,44)/t12-,16-,20+,26?,28+/m1/s1
• InChIKey: FPXUTWGLLSGNPM-NDUXZLHDSA-N
• XLogP: 3.88
• TPSA: 107.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	623.53
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-5-fluoro-N-[(3S,5S,6R)-2-hydroxy-6-methyl-1-(2,2,2-trifluoroethyl)-5-(2,3,6-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)-5-fluoro-N-[(3S,5S,6R)-2-hydroxy-6-methyl-1-(2,2,2-trifluoroethyl)-5-(2,3,6-trifluorophenyl)piperidin-3-yl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-3'-carboxamide (CID 162590423) is (3S)-5-fluoro-N-[(3S,5S,6R)-2-hydroxy-6-methyl-1-(2,2,2-trifluoroethyl)-5-(2,3,6-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)-5-fluoro-N-[(3S,5S,6R)-2-hydroxy-6-methyl-1-(2,2,2-trifluoroethyl)-5-(2,3,6-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)-5-fluoro-N-[(3S,5S,6R)-2-hydroxy-6-methyl-1-(2,2,2-trifluoroethyl)-5-(2,3,6-trifluorophenyl)piperidin-3-yl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-3'-carboxamide is C[C@@H]1[C@H](c2c(F)ccc(F)c2F)C[C@H](NC(=O)c2cnc3c(c2)C[C@@]2(C3)C(=O)Nc3ncc(F)cc32)C(O)N1CC(F)(F)F.

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

The InChIKey is FPXUTWGLLSGNPM-NDUXZLHDSA-N. The full InChI is InChI=1S/C29H24F7N5O3/c1-12-16(22-18(31)2-3-19(32)23(22)33)6-20(26(43)41(12)11-29(34,35)36)39-25(42)14-4-13-7-28(8-21(13)37-9-14)17-5-15(30)10-38-24(17)40-27(28)44/h2-5,9-10,12,16,20,26,43H,6-8,11H2,1H3,(H,39,42)(H,38,40,44)/t12-,16-,20+,26?,28+/m1/s1.

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

(3S)-5-fluoro-N-[(3S,5S,6R)-2-hydroxy-6-methyl-1-(2,2,2-trifluoroethyl)-5-(2,3,6-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 623.53 g/mol, XLogP of 3.88, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-5-fluoro-N-[(3S,5S,6R)-2-hydroxy-6-methyl-1-(2,2,2-trifluoroethyl)-5-(2,3,6-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 162590423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).