1-[(3,4-difluorophenyl)methyl]-N-[(E)-3-[(3Z)-3-[[4-(methylaminomethyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-6-yl]prop-2-enyl]-6-oxopyrimidine-5-carboxamide

C30H26F2N6O3 — CID 143926279

About 1-[(3,4-difluorophenyl)methyl]-N-[(E)-3-[(3Z)-3-[[4-(methylaminomethyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-6-yl]prop-2-enyl]-6-oxopyrimidine-5-carboxamide

1-[(3,4-difluorophenyl)methyl]-N-[(E)-3-[(3Z)-3-[[4-(methylaminomethyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-6-yl]prop-2-enyl]-6-oxopyrimidine-5-carboxamide (PubChem CID 143926279) has the molecular formula C30H26F2N6O3 and a molecular weight of 556.57 g/mol. Its IUPAC name is 1-[(3,4-difluorophenyl)methyl]-N-[(E)-3-[(3Z)-3-[[4-(methylaminomethyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-6-yl]prop-2-enyl]-6-oxopyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: 1-[(3,4-difluorophenyl)methyl]-N-[(E)-3-[(3Z)-3-[[4-(methylaminomethyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-6-yl]prop-2-enyl]-6-oxopyrimidine-5-carboxamide
• PubChem CID: 143926279
• Molecular Formula: C30H26F2N6O3
• Molecular Weight: 556.57 g/mol
• Exact Mass: 556.20
• IUPAC Name: 1-[(3,4-difluorophenyl)methyl]-N-[(E)-3-[(3Z)-3-[[4-(methylaminomethyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-6-yl]prop-2-enyl]-6-oxopyrimidine-5-carboxamide
• SMILES: CNCc1c[nH]c(/C=C2\C(=O)Nc3cc(/C=C/CNC(=O)c4cncn(Cc5ccc(F)c(F)c5)c4=O)ccc32)c1
• InChI: InChI=1S/C30H26F2N6O3/c1-33-13-20-9-21(36-14-20)12-23-22-6-4-18(11-27(22)37-29(23)40)3-2-8-35-28(39)24-15-34-17-38(30(24)41)16-19-5-7-25(31)26(32)10-19/h2-7,9-12,14-15,17,33,36H,8,13,16H2,1H3,(H,35,39)(H,37,40)/b3-2+,23-12-
• InChIKey: JRDCNOKZXWIPCJ-OGAKNONBSA-N
• XLogP: 3.55
• TPSA: 120.91 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.57
LogP ≤ 5	3.55
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 1-[(3,4-difluorophenyl)methyl]-N-[(E)-3-[(3Z)-3-[[4-(methylaminomethyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-6-yl]prop-2-enyl]-6-oxopyrimidine-5-carboxamide?

The IUPAC name of 1-[(3,4-difluorophenyl)methyl]-N-[(E)-3-[(3Z)-3-[[4-(methylaminomethyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-6-yl]prop-2-enyl]-6-oxopyrimidine-5-carboxamide (CID 143926279) is 1-[(3,4-difluorophenyl)methyl]-N-[(E)-3-[(3Z)-3-[[4-(methylaminomethyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-6-yl]prop-2-enyl]-6-oxopyrimidine-5-carboxamide.

What is the SMILES notation for 1-[(3,4-difluorophenyl)methyl]-N-[(E)-3-[(3Z)-3-[[4-(methylaminomethyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-6-yl]prop-2-enyl]-6-oxopyrimidine-5-carboxamide?

The canonical SMILES for 1-[(3,4-difluorophenyl)methyl]-N-[(E)-3-[(3Z)-3-[[4-(methylaminomethyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-6-yl]prop-2-enyl]-6-oxopyrimidine-5-carboxamide is CNCc1c[nH]c(/C=C2\C(=O)Nc3cc(/C=C/CNC(=O)c4cncn(Cc5ccc(F)c(F)c5)c4=O)ccc32)c1.

What is the InChIKey of 1-[(3,4-difluorophenyl)methyl]-N-[(E)-3-[(3Z)-3-[[4-(methylaminomethyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-6-yl]prop-2-enyl]-6-oxopyrimidine-5-carboxamide?

The InChIKey is JRDCNOKZXWIPCJ-OGAKNONBSA-N. The full InChI is InChI=1S/C30H26F2N6O3/c1-33-13-20-9-21(36-14-20)12-23-22-6-4-18(11-27(22)37-29(23)40)3-2-8-35-28(39)24-15-34-17-38(30(24)41)16-19-5-7-25(31)26(32)10-19/h2-7,9-12,14-15,17,33,36H,8,13,16H2,1H3,(H,35,39)(H,37,40)/b3-2+,23-12-.

What are the key properties of 1-[(3,4-difluorophenyl)methyl]-N-[(E)-3-[(3Z)-3-[[4-(methylaminomethyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-6-yl]prop-2-enyl]-6-oxopyrimidine-5-carboxamide?

1-[(3,4-difluorophenyl)methyl]-N-[(E)-3-[(3Z)-3-[[4-(methylaminomethyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-6-yl]prop-2-enyl]-6-oxopyrimidine-5-carboxamide has a molecular weight of 556.57 g/mol, XLogP of 3.55, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3,4-difluorophenyl)methyl]-N-[(E)-3-[(3Z)-3-[[4-(methylaminomethyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-6-yl]prop-2-enyl]-6-oxopyrimidine-5-carboxamide is sourced from PubChem (CID 143926279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).