[(E)-5-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrido[3,4-d]pyrimidin-6-yl]-4-oxopent-2-enyl]-dimethyl-[[5-nitro-2-(trifluoromethyl)-3H-pyrrol-4-yl]methyl]azanium

C34H30F4N9O3+ — CID 158705915

About [(E)-5-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrido[3,4-d]pyrimidin-6-yl]-4-oxopent-2-enyl]-dimethyl-[[5-nitro-2-(trifluoromethyl)-3H-pyrrol-4-yl]methyl]azanium

[(E)-5-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrido[3,4-d]pyrimidin-6-yl]-4-oxopent-2-enyl]-dimethyl-[[5-nitro-2-(trifluoromethyl)-3H-pyrrol-4-yl]methyl]azanium (PubChem CID 158705915) has the molecular formula C34H30F4N9O3+ and a molecular weight of 688.67 g/mol. Its IUPAC name is [(E)-5-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrido[3,4-d]pyrimidin-6-yl]-4-oxopent-2-enyl]-dimethyl-[[5-nitro-2-(trifluoromethyl)-3H-pyrrol-4-yl]methyl]azanium.

Molecular Properties

• Compound Name: [(E)-5-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrido[3,4-d]pyrimidin-6-yl]-4-oxopent-2-enyl]-dimethyl-[[5-nitro-2-(trifluoromethyl)-3H-pyrrol-4-yl]methyl]azanium
• PubChem CID: 158705915
• Molecular Formula: C34H30F4N9O3+
• Molecular Weight: 688.67 g/mol
• Exact Mass: 688.24
• IUPAC Name: [(E)-5-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrido[3,4-d]pyrimidin-6-yl]-4-oxopent-2-enyl]-dimethyl-[[5-nitro-2-(trifluoromethyl)-3H-pyrrol-4-yl]methyl]azanium
• SMILES: C[N+](C)(C/C=C/C(=O)Cc1cc2c(Nc3ccc4c(cnn4Cc4cccc(F)c4)c3)ncnc2cn1)CC1=C([N+](=O)[O-])N=C(C(F)(F)F)C1
• InChI: InChI=1S/C34H30F4N9O3/c1-47(2,19-23-13-31(34(36,37)38)44-33(23)46(49)50)10-4-7-27(48)14-26-15-28-29(17-39-26)40-20-41-32(28)43-25-8-9-30-22(12-25)16-42-45(30)18-21-5-3-6-24(35)11-21/h3-9,11-12,15-17,20H,10,13-14,18-19H2,1-2H3,(H,40,41,43)/q+1/b7-4+
• InChIKey: AFZJEKFYRIFEIE-QPJJXVBHSA-N
• XLogP: 5.95
• TPSA: 141.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.67
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(E)-5-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrido[3,4-d]pyrimidin-6-yl]-4-oxopent-2-enyl]-dimethyl-[[5-nitro-2-(trifluoromethyl)-3H-pyrrol-4-yl]methyl]azanium?

The IUPAC name of [(E)-5-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrido[3,4-d]pyrimidin-6-yl]-4-oxopent-2-enyl]-dimethyl-[[5-nitro-2-(trifluoromethyl)-3H-pyrrol-4-yl]methyl]azanium (CID 158705915) is [(E)-5-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrido[3,4-d]pyrimidin-6-yl]-4-oxopent-2-enyl]-dimethyl-[[5-nitro-2-(trifluoromethyl)-3H-pyrrol-4-yl]methyl]azanium.

What is the SMILES notation for [(E)-5-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrido[3,4-d]pyrimidin-6-yl]-4-oxopent-2-enyl]-dimethyl-[[5-nitro-2-(trifluoromethyl)-3H-pyrrol-4-yl]methyl]azanium?

The canonical SMILES for [(E)-5-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrido[3,4-d]pyrimidin-6-yl]-4-oxopent-2-enyl]-dimethyl-[[5-nitro-2-(trifluoromethyl)-3H-pyrrol-4-yl]methyl]azanium is C[N+](C)(C/C=C/C(=O)Cc1cc2c(Nc3ccc4c(cnn4Cc4cccc(F)c4)c3)ncnc2cn1)CC1=C([N+](=O)[O-])N=C(C(F)(F)F)C1.

What is the InChIKey of [(E)-5-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrido[3,4-d]pyrimidin-6-yl]-4-oxopent-2-enyl]-dimethyl-[[5-nitro-2-(trifluoromethyl)-3H-pyrrol-4-yl]methyl]azanium?

The InChIKey is AFZJEKFYRIFEIE-QPJJXVBHSA-N. The full InChI is InChI=1S/C34H30F4N9O3/c1-47(2,19-23-13-31(34(36,37)38)44-33(23)46(49)50)10-4-7-27(48)14-26-15-28-29(17-39-26)40-20-41-32(28)43-25-8-9-30-22(12-25)16-42-45(30)18-21-5-3-6-24(35)11-21/h3-9,11-12,15-17,20H,10,13-14,18-19H2,1-2H3,(H,40,41,43)/q+1/b7-4+.

What are the key properties of [(E)-5-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrido[3,4-d]pyrimidin-6-yl]-4-oxopent-2-enyl]-dimethyl-[[5-nitro-2-(trifluoromethyl)-3H-pyrrol-4-yl]methyl]azanium?

[(E)-5-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrido[3,4-d]pyrimidin-6-yl]-4-oxopent-2-enyl]-dimethyl-[[5-nitro-2-(trifluoromethyl)-3H-pyrrol-4-yl]methyl]azanium has a molecular weight of 688.67 g/mol, XLogP of 5.95, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(E)-5-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrido[3,4-d]pyrimidin-6-yl]-4-oxopent-2-enyl]-dimethyl-[[5-nitro-2-(trifluoromethyl)-3H-pyrrol-4-yl]methyl]azanium is sourced from PubChem (CID 158705915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).