N-[3-(3-fluorophenyl)-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-[2,3,5,6-tetrafluoro-4-(hydroxymethyl)phenoxy]butan-2-yl]amino]propan-2-yl]-4-methoxy-1H-indole-2-carboxamide

C34H31F5N4O7 — CID 177146693

About N-[3-(3-fluorophenyl)-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-[2,3,5,6-tetrafluoro-4-(hydroxymethyl)phenoxy]butan-2-yl]amino]propan-2-yl]-4-methoxy-1H-indole-2-carboxamide

N-[3-(3-fluorophenyl)-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-[2,3,5,6-tetrafluoro-4-(hydroxymethyl)phenoxy]butan-2-yl]amino]propan-2-yl]-4-methoxy-1H-indole-2-carboxamide (PubChem CID 177146693) has the molecular formula C34H31F5N4O7 and a molecular weight of 702.63 g/mol. Its IUPAC name is N-[3-(3-fluorophenyl)-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-[2,3,5,6-tetrafluoro-4-(hydroxymethyl)phenoxy]butan-2-yl]amino]propan-2-yl]-4-methoxy-1H-indole-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-(3-fluorophenyl)-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-[2,3,5,6-tetrafluoro-4-(hydroxymethyl)phenoxy]butan-2-yl]amino]propan-2-yl]-4-methoxy-1H-indole-2-carboxamide
• PubChem CID: 177146693
• Molecular Formula: C34H31F5N4O7
• Molecular Weight: 702.63 g/mol
• Exact Mass: 702.21
• IUPAC Name: N-[3-(3-fluorophenyl)-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-[2,3,5,6-tetrafluoro-4-(hydroxymethyl)phenoxy]butan-2-yl]amino]propan-2-yl]-4-methoxy-1H-indole-2-carboxamide
• SMILES: COc1cccc2[nH]c(C(=O)NC(Cc3cccc(F)c3)C(=O)N[C@@H](C[C@@H]3CCNC3=O)C(=O)COc3c(F)c(F)c(CO)c(F)c3F)cc12
• InChI: InChI=1S/C34H31F5N4O7/c1-49-26-7-3-6-21-19(26)13-24(41-21)34(48)43-23(11-16-4-2-5-18(35)10-16)33(47)42-22(12-17-8-9-40-32(17)46)25(45)15-50-31-29(38)27(36)20(14-44)28(37)30(31)39/h2-7,10,13,17,22-23,41,44H,8-9,11-12,14-15H2,1H3,(H,40,46)(H,42,47)(H,43,48)/t17-,22-,23?/m0/s1
• InChIKey: USZSPNRJPLHYAU-QPTFRZOZSA-N
• XLogP: 3.36
• TPSA: 158.85 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	702.63
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-fluorophenyl)-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-[2,3,5,6-tetrafluoro-4-(hydroxymethyl)phenoxy]butan-2-yl]amino]propan-2-yl]-4-methoxy-1H-indole-2-carboxamide?

The IUPAC name of N-[3-(3-fluorophenyl)-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-[2,3,5,6-tetrafluoro-4-(hydroxymethyl)phenoxy]butan-2-yl]amino]propan-2-yl]-4-methoxy-1H-indole-2-carboxamide (CID 177146693) is N-[3-(3-fluorophenyl)-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-[2,3,5,6-tetrafluoro-4-(hydroxymethyl)phenoxy]butan-2-yl]amino]propan-2-yl]-4-methoxy-1H-indole-2-carboxamide.

What is the SMILES notation for N-[3-(3-fluorophenyl)-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-[2,3,5,6-tetrafluoro-4-(hydroxymethyl)phenoxy]butan-2-yl]amino]propan-2-yl]-4-methoxy-1H-indole-2-carboxamide?

The canonical SMILES for N-[3-(3-fluorophenyl)-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-[2,3,5,6-tetrafluoro-4-(hydroxymethyl)phenoxy]butan-2-yl]amino]propan-2-yl]-4-methoxy-1H-indole-2-carboxamide is COc1cccc2[nH]c(C(=O)NC(Cc3cccc(F)c3)C(=O)N[C@@H](C[C@@H]3CCNC3=O)C(=O)COc3c(F)c(F)c(CO)c(F)c3F)cc12.

What is the InChIKey of N-[3-(3-fluorophenyl)-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-[2,3,5,6-tetrafluoro-4-(hydroxymethyl)phenoxy]butan-2-yl]amino]propan-2-yl]-4-methoxy-1H-indole-2-carboxamide?

The InChIKey is USZSPNRJPLHYAU-QPTFRZOZSA-N. The full InChI is InChI=1S/C34H31F5N4O7/c1-49-26-7-3-6-21-19(26)13-24(41-21)34(48)43-23(11-16-4-2-5-18(35)10-16)33(47)42-22(12-17-8-9-40-32(17)46)25(45)15-50-31-29(38)27(36)20(14-44)28(37)30(31)39/h2-7,10,13,17,22-23,41,44H,8-9,11-12,14-15H2,1H3,(H,40,46)(H,42,47)(H,43,48)/t17-,22-,23?/m0/s1.

What are the key properties of N-[3-(3-fluorophenyl)-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-[2,3,5,6-tetrafluoro-4-(hydroxymethyl)phenoxy]butan-2-yl]amino]propan-2-yl]-4-methoxy-1H-indole-2-carboxamide?

N-[3-(3-fluorophenyl)-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-[2,3,5,6-tetrafluoro-4-(hydroxymethyl)phenoxy]butan-2-yl]amino]propan-2-yl]-4-methoxy-1H-indole-2-carboxamide has a molecular weight of 702.63 g/mol, XLogP of 3.36, 14 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(3-fluorophenyl)-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-[2,3,5,6-tetrafluoro-4-(hydroxymethyl)phenoxy]butan-2-yl]amino]propan-2-yl]-4-methoxy-1H-indole-2-carboxamide is sourced from PubChem (CID 177146693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).