5-fluoro-N-[(2S)-4-fluoro-4-methyl-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(2,3,5,6-tetrafluorophenoxy)butan-2-yl]amino]pentan-2-yl]-1H-indole-2-carboxamide

C29H28F6N4O5 — CID 166170304

About 5-fluoro-N-[(2S)-4-fluoro-4-methyl-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(2,3,5,6-tetrafluorophenoxy)butan-2-yl]amino]pentan-2-yl]-1H-indole-2-carboxamide

5-fluoro-N-[(2S)-4-fluoro-4-methyl-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(2,3,5,6-tetrafluorophenoxy)butan-2-yl]amino]pentan-2-yl]-1H-indole-2-carboxamide (PubChem CID 166170304) has the molecular formula C29H28F6N4O5 and a molecular weight of 626.55 g/mol. Its IUPAC name is 5-fluoro-N-[(2S)-4-fluoro-4-methyl-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(2,3,5,6-tetrafluorophenoxy)butan-2-yl]amino]pentan-2-yl]-1H-indole-2-carboxamide.

Molecular Properties

• Compound Name: 5-fluoro-N-[(2S)-4-fluoro-4-methyl-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(2,3,5,6-tetrafluorophenoxy)butan-2-yl]amino]pentan-2-yl]-1H-indole-2-carboxamide
• PubChem CID: 166170304
• Molecular Formula: C29H28F6N4O5
• Molecular Weight: 626.55 g/mol
• Exact Mass: 626.20
• IUPAC Name: 5-fluoro-N-[(2S)-4-fluoro-4-methyl-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(2,3,5,6-tetrafluorophenoxy)butan-2-yl]amino]pentan-2-yl]-1H-indole-2-carboxamide
• SMILES: CC(C)(F)C[C@H](NC(=O)c1cc2cc(F)ccc2[nH]1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)COc1c(F)c(F)cc(F)c1F
• InChI: InChI=1S/C29H28F6N4O5/c1-29(2,35)11-21(39-27(42)20-9-14-7-15(30)3-4-18(14)37-20)28(43)38-19(8-13-5-6-36-26(13)41)22(40)12-44-25-23(33)16(31)10-17(32)24(25)34/h3-4,7,9-10,13,19,21,37H,5-6,8,11-12H2,1-2H3,(H,36,41)(H,38,43)(H,39,42)/t13-,19-,21-/m0/s1
• InChIKey: WCYQKIKFUGRMKY-LPLGYCIKSA-N
• XLogP: 3.76
• TPSA: 129.39 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	626.55
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	4
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 5-fluoro-N-[(2S)-4-fluoro-4-methyl-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(2,3,5,6-tetrafluorophenoxy)butan-2-yl]amino]pentan-2-yl]-1H-indole-2-carboxamide?

The IUPAC name of 5-fluoro-N-[(2S)-4-fluoro-4-methyl-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(2,3,5,6-tetrafluorophenoxy)butan-2-yl]amino]pentan-2-yl]-1H-indole-2-carboxamide (CID 166170304) is 5-fluoro-N-[(2S)-4-fluoro-4-methyl-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(2,3,5,6-tetrafluorophenoxy)butan-2-yl]amino]pentan-2-yl]-1H-indole-2-carboxamide.

What is the SMILES notation for 5-fluoro-N-[(2S)-4-fluoro-4-methyl-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(2,3,5,6-tetrafluorophenoxy)butan-2-yl]amino]pentan-2-yl]-1H-indole-2-carboxamide?

The canonical SMILES for 5-fluoro-N-[(2S)-4-fluoro-4-methyl-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(2,3,5,6-tetrafluorophenoxy)butan-2-yl]amino]pentan-2-yl]-1H-indole-2-carboxamide is CC(C)(F)C[C@H](NC(=O)c1cc2cc(F)ccc2[nH]1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)COc1c(F)c(F)cc(F)c1F.

What is the InChIKey of 5-fluoro-N-[(2S)-4-fluoro-4-methyl-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(2,3,5,6-tetrafluorophenoxy)butan-2-yl]amino]pentan-2-yl]-1H-indole-2-carboxamide?

The InChIKey is WCYQKIKFUGRMKY-LPLGYCIKSA-N. The full InChI is InChI=1S/C29H28F6N4O5/c1-29(2,35)11-21(39-27(42)20-9-14-7-15(30)3-4-18(14)37-20)28(43)38-19(8-13-5-6-36-26(13)41)22(40)12-44-25-23(33)16(31)10-17(32)24(25)34/h3-4,7,9-10,13,19,21,37H,5-6,8,11-12H2,1-2H3,(H,36,41)(H,38,43)(H,39,42)/t13-,19-,21-/m0/s1.

What are the key properties of 5-fluoro-N-[(2S)-4-fluoro-4-methyl-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(2,3,5,6-tetrafluorophenoxy)butan-2-yl]amino]pentan-2-yl]-1H-indole-2-carboxamide?

5-fluoro-N-[(2S)-4-fluoro-4-methyl-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(2,3,5,6-tetrafluorophenoxy)butan-2-yl]amino]pentan-2-yl]-1H-indole-2-carboxamide has a molecular weight of 626.55 g/mol, XLogP of 3.76, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-fluoro-N-[(2S)-4-fluoro-4-methyl-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(2,3,5,6-tetrafluorophenoxy)butan-2-yl]amino]pentan-2-yl]-1H-indole-2-carboxamide is sourced from PubChem (CID 166170304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).