(2'R,3R)-1'-[(2S)-4-fluoro-2-[[hydroxy(1H-pyrrolo[2,3-b]pyridin-2-yl)methyl]amino]-4-methylpentanoyl]-2'-methylspiro[1H-indole-3,4'-pyrrolidine]-2-one

C26H30FN5O3 — CID 168880575

About (2'R,3R)-1'-[(2S)-4-fluoro-2-[[hydroxy(1H-pyrrolo[2,3-b]pyridin-2-yl)methyl]amino]-4-methylpentanoyl]-2'-methylspiro[1H-indole-3,4'-pyrrolidine]-2-one

(2'R,3R)-1'-[(2S)-4-fluoro-2-[[hydroxy(1H-pyrrolo[2,3-b]pyridin-2-yl)methyl]amino]-4-methylpentanoyl]-2'-methylspiro[1H-indole-3,4'-pyrrolidine]-2-one (PubChem CID 168880575) has the molecular formula C26H30FN5O3 and a molecular weight of 479.56 g/mol. Its IUPAC name is (2'R,3R)-1'-[(2S)-4-fluoro-2-[[hydroxy(1H-pyrrolo[2,3-b]pyridin-2-yl)methyl]amino]-4-methylpentanoyl]-2'-methylspiro[1H-indole-3,4'-pyrrolidine]-2-one.

Molecular Properties

• Compound Name: (2'R,3R)-1'-[(2S)-4-fluoro-2-[[hydroxy(1H-pyrrolo[2,3-b]pyridin-2-yl)methyl]amino]-4-methylpentanoyl]-2'-methylspiro[1H-indole-3,4'-pyrrolidine]-2-one
• PubChem CID: 168880575
• Molecular Formula: C26H30FN5O3
• Molecular Weight: 479.56 g/mol
• Exact Mass: 479.23
• IUPAC Name: (2'R,3R)-1'-[(2S)-4-fluoro-2-[[hydroxy(1H-pyrrolo[2,3-b]pyridin-2-yl)methyl]amino]-4-methylpentanoyl]-2'-methylspiro[1H-indole-3,4'-pyrrolidine]-2-one
• SMILES: C[C@@H]1C[C@@]2(CN1C(=O)[C@H](CC(C)(C)F)NC(O)c1cc3cccnc3[nH]1)C(=O)Nc1ccccc12
• InChI: InChI=1S/C26H30FN5O3/c1-15-12-26(17-8-4-5-9-18(17)31-24(26)35)14-32(15)23(34)20(13-25(2,3)27)30-22(33)19-11-16-7-6-10-28-21(16)29-19/h4-11,15,20,22,30,33H,12-14H2,1-3H3,(H,28,29)(H,31,35)/t15-,20+,22?,26+/m1/s1
• InChIKey: LBRFXEAUEAXHLP-FAIAARLJSA-N
• XLogP: 3.16
• TPSA: 110.35 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.56
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2'R,3R)-1'-[(2S)-4-fluoro-2-[[hydroxy(1H-pyrrolo[2,3-b]pyridin-2-yl)methyl]amino]-4-methylpentanoyl]-2'-methylspiro[1H-indole-3,4'-pyrrolidine]-2-one?

The IUPAC name of (2'R,3R)-1'-[(2S)-4-fluoro-2-[[hydroxy(1H-pyrrolo[2,3-b]pyridin-2-yl)methyl]amino]-4-methylpentanoyl]-2'-methylspiro[1H-indole-3,4'-pyrrolidine]-2-one (CID 168880575) is (2'R,3R)-1'-[(2S)-4-fluoro-2-[[hydroxy(1H-pyrrolo[2,3-b]pyridin-2-yl)methyl]amino]-4-methylpentanoyl]-2'-methylspiro[1H-indole-3,4'-pyrrolidine]-2-one.

What is the SMILES notation for (2'R,3R)-1'-[(2S)-4-fluoro-2-[[hydroxy(1H-pyrrolo[2,3-b]pyridin-2-yl)methyl]amino]-4-methylpentanoyl]-2'-methylspiro[1H-indole-3,4'-pyrrolidine]-2-one?

The canonical SMILES for (2'R,3R)-1'-[(2S)-4-fluoro-2-[[hydroxy(1H-pyrrolo[2,3-b]pyridin-2-yl)methyl]amino]-4-methylpentanoyl]-2'-methylspiro[1H-indole-3,4'-pyrrolidine]-2-one is C[C@@H]1C[C@@]2(CN1C(=O)[C@H](CC(C)(C)F)NC(O)c1cc3cccnc3[nH]1)C(=O)Nc1ccccc12.

What is the InChIKey of (2'R,3R)-1'-[(2S)-4-fluoro-2-[[hydroxy(1H-pyrrolo[2,3-b]pyridin-2-yl)methyl]amino]-4-methylpentanoyl]-2'-methylspiro[1H-indole-3,4'-pyrrolidine]-2-one?

The InChIKey is LBRFXEAUEAXHLP-FAIAARLJSA-N. The full InChI is InChI=1S/C26H30FN5O3/c1-15-12-26(17-8-4-5-9-18(17)31-24(26)35)14-32(15)23(34)20(13-25(2,3)27)30-22(33)19-11-16-7-6-10-28-21(16)29-19/h4-11,15,20,22,30,33H,12-14H2,1-3H3,(H,28,29)(H,31,35)/t15-,20+,22?,26+/m1/s1.

What are the key properties of (2'R,3R)-1'-[(2S)-4-fluoro-2-[[hydroxy(1H-pyrrolo[2,3-b]pyridin-2-yl)methyl]amino]-4-methylpentanoyl]-2'-methylspiro[1H-indole-3,4'-pyrrolidine]-2-one?

(2'R,3R)-1'-[(2S)-4-fluoro-2-[[hydroxy(1H-pyrrolo[2,3-b]pyridin-2-yl)methyl]amino]-4-methylpentanoyl]-2'-methylspiro[1H-indole-3,4'-pyrrolidine]-2-one has a molecular weight of 479.56 g/mol, XLogP of 3.16, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2'R,3R)-1'-[(2S)-4-fluoro-2-[[hydroxy(1H-pyrrolo[2,3-b]pyridin-2-yl)methyl]amino]-4-methylpentanoyl]-2'-methylspiro[1H-indole-3,4'-pyrrolidine]-2-one is sourced from PubChem (CID 168880575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).