N-[(1S)-1-(3,4-difluorophenyl)ethyl]-2-[[(2R)-1-[[(3Z)-3-(1H-imidazol-5-ylmethylidene)-2-oxo-1H-indol-6-yl]oxy]propan-2-yl]amino]pyridine-3-carboxamide

C29H26F2N6O3 — CID 122697919

About N-[(1S)-1-(3,4-difluorophenyl)ethyl]-2-[[(2R)-1-[[(3Z)-3-(1H-imidazol-5-ylmethylidene)-2-oxo-1H-indol-6-yl]oxy]propan-2-yl]amino]pyridine-3-carboxamide

N-[(1S)-1-(3,4-difluorophenyl)ethyl]-2-[[(2R)-1-[[(3Z)-3-(1H-imidazol-5-ylmethylidene)-2-oxo-1H-indol-6-yl]oxy]propan-2-yl]amino]pyridine-3-carboxamide (PubChem CID 122697919) has the molecular formula C29H26F2N6O3 and a molecular weight of 544.56 g/mol. Its IUPAC name is N-[(1S)-1-(3,4-difluorophenyl)ethyl]-2-[[(2R)-1-[[(3Z)-3-(1H-imidazol-5-ylmethylidene)-2-oxo-1H-indol-6-yl]oxy]propan-2-yl]amino]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[(1S)-1-(3,4-difluorophenyl)ethyl]-2-[[(2R)-1-[[(3Z)-3-(1H-imidazol-5-ylmethylidene)-2-oxo-1H-indol-6-yl]oxy]propan-2-yl]amino]pyridine-3-carboxamide
• PubChem CID: 122697919
• Molecular Formula: C29H26F2N6O3
• Molecular Weight: 544.56 g/mol
• Exact Mass: 544.20
• IUPAC Name: N-[(1S)-1-(3,4-difluorophenyl)ethyl]-2-[[(2R)-1-[[(3Z)-3-(1H-imidazol-5-ylmethylidene)-2-oxo-1H-indol-6-yl]oxy]propan-2-yl]amino]pyridine-3-carboxamide
• SMILES: C[C@H](COc1ccc2c(c1)NC(=O)/C2=C\c1cnc[nH]1)Nc1ncccc1C(=O)N[C@@H](C)c1ccc(F)c(F)c1
• InChI: InChI=1S/C29H26F2N6O3/c1-16(14-40-20-6-7-21-23(11-19-13-32-15-34-19)29(39)37-26(21)12-20)35-27-22(4-3-9-33-27)28(38)36-17(2)18-5-8-24(30)25(31)10-18/h3-13,15-17H,14H2,1-2H3,(H,32,34)(H,33,35)(H,36,38)(H,37,39)/b23-11-/t16-,17+/m1/s1
• InChIKey: FSRIYRRHIRDXOO-FIWXJYLDSA-N
• XLogP: 4.95
• TPSA: 121.03 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.56
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(3,4-difluorophenyl)ethyl]-2-[[(2R)-1-[[(3Z)-3-(1H-imidazol-5-ylmethylidene)-2-oxo-1H-indol-6-yl]oxy]propan-2-yl]amino]pyridine-3-carboxamide?

The IUPAC name of N-[(1S)-1-(3,4-difluorophenyl)ethyl]-2-[[(2R)-1-[[(3Z)-3-(1H-imidazol-5-ylmethylidene)-2-oxo-1H-indol-6-yl]oxy]propan-2-yl]amino]pyridine-3-carboxamide (CID 122697919) is N-[(1S)-1-(3,4-difluorophenyl)ethyl]-2-[[(2R)-1-[[(3Z)-3-(1H-imidazol-5-ylmethylidene)-2-oxo-1H-indol-6-yl]oxy]propan-2-yl]amino]pyridine-3-carboxamide.

What is the SMILES notation for N-[(1S)-1-(3,4-difluorophenyl)ethyl]-2-[[(2R)-1-[[(3Z)-3-(1H-imidazol-5-ylmethylidene)-2-oxo-1H-indol-6-yl]oxy]propan-2-yl]amino]pyridine-3-carboxamide?

The canonical SMILES for N-[(1S)-1-(3,4-difluorophenyl)ethyl]-2-[[(2R)-1-[[(3Z)-3-(1H-imidazol-5-ylmethylidene)-2-oxo-1H-indol-6-yl]oxy]propan-2-yl]amino]pyridine-3-carboxamide is C[C@H](COc1ccc2c(c1)NC(=O)/C2=C\c1cnc[nH]1)Nc1ncccc1C(=O)N[C@@H](C)c1ccc(F)c(F)c1.

What is the InChIKey of N-[(1S)-1-(3,4-difluorophenyl)ethyl]-2-[[(2R)-1-[[(3Z)-3-(1H-imidazol-5-ylmethylidene)-2-oxo-1H-indol-6-yl]oxy]propan-2-yl]amino]pyridine-3-carboxamide?

The InChIKey is FSRIYRRHIRDXOO-FIWXJYLDSA-N. The full InChI is InChI=1S/C29H26F2N6O3/c1-16(14-40-20-6-7-21-23(11-19-13-32-15-34-19)29(39)37-26(21)12-20)35-27-22(4-3-9-33-27)28(38)36-17(2)18-5-8-24(30)25(31)10-18/h3-13,15-17H,14H2,1-2H3,(H,32,34)(H,33,35)(H,36,38)(H,37,39)/b23-11-/t16-,17+/m1/s1.

What are the key properties of N-[(1S)-1-(3,4-difluorophenyl)ethyl]-2-[[(2R)-1-[[(3Z)-3-(1H-imidazol-5-ylmethylidene)-2-oxo-1H-indol-6-yl]oxy]propan-2-yl]amino]pyridine-3-carboxamide?

N-[(1S)-1-(3,4-difluorophenyl)ethyl]-2-[[(2R)-1-[[(3Z)-3-(1H-imidazol-5-ylmethylidene)-2-oxo-1H-indol-6-yl]oxy]propan-2-yl]amino]pyridine-3-carboxamide has a molecular weight of 544.56 g/mol, XLogP of 4.95, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-(3,4-difluorophenyl)ethyl]-2-[[(2R)-1-[[(3Z)-3-(1H-imidazol-5-ylmethylidene)-2-oxo-1H-indol-6-yl]oxy]propan-2-yl]amino]pyridine-3-carboxamide is sourced from PubChem (CID 122697919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).