bis(carboxymethyl)-bis[3-[4-(4-cyanophenyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]propyl]azanium

C50H42F6N9O8+ — CID 42603281

About bis(carboxymethyl)-bis[3-[4-(4-cyanophenyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]propyl]azanium

bis(carboxymethyl)-bis[3-[4-(4-cyanophenyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]propyl]azanium (PubChem CID 42603281) has the molecular formula C50H42F6N9O8+ and a molecular weight of 1010.93 g/mol. Its IUPAC name is bis(carboxymethyl)-bis[3-[4-(4-cyanophenyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]propyl]azanium.

Molecular Properties

• Compound Name: bis(carboxymethyl)-bis[3-[4-(4-cyanophenyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]propyl]azanium
• PubChem CID: 42603281
• Molecular Formula: C50H42F6N9O8+
• Molecular Weight: 1010.93 g/mol
• Exact Mass: 1010.31
• IUPAC Name: bis(carboxymethyl)-bis[3-[4-(4-cyanophenyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]propyl]azanium
• SMILES: N#Cc1ccc(C2NC(=O)N(c3cccc(C(F)(F)F)c3)C3=C2C(=O)N(CCC[N+](CCCN2CC4=C(C2=O)C(c2ccc(C#N)cc2)NC(=O)N4c2cccc(C(F)(F)F)c2)(CC(=O)O)CC(=O)O)C3)cc1
• InChI: InChI=1S/C50H41F6N9O8/c51-49(52,53)33-5-1-7-35(21-33)63-37-25-61(45(70)41(37)43(59-47(63)72)31-13-9-29(23-57)10-14-31)17-3-19-65(27-39(66)67,28-40(68)69)20-4-18-62-26-38-42(46(62)71)44(32-15-11-30(24-58)12-16-32)60-48(73)64(38)36-8-2-6-34(22-36)50(54,55)56/h1-2,5-16,21-22,43-44H,3-4,17-20,25-28H2,(H3-,59,60,66,67,68,69,72,73)/p+1
• InChIKey: FYAUQTXIJIUFLW-UHFFFAOYSA-O
• XLogP: 6.67
• TPSA: 227.48 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1010.93
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(carboxymethyl)-bis[3-[4-(4-cyanophenyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]propyl]azanium?

The IUPAC name of bis(carboxymethyl)-bis[3-[4-(4-cyanophenyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]propyl]azanium (CID 42603281) is bis(carboxymethyl)-bis[3-[4-(4-cyanophenyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]propyl]azanium.

What is the SMILES notation for bis(carboxymethyl)-bis[3-[4-(4-cyanophenyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]propyl]azanium?

The canonical SMILES for bis(carboxymethyl)-bis[3-[4-(4-cyanophenyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]propyl]azanium is N#Cc1ccc(C2NC(=O)N(c3cccc(C(F)(F)F)c3)C3=C2C(=O)N(CCC[N+](CCCN2CC4=C(C2=O)C(c2ccc(C#N)cc2)NC(=O)N4c2cccc(C(F)(F)F)c2)(CC(=O)O)CC(=O)O)C3)cc1.

What is the InChIKey of bis(carboxymethyl)-bis[3-[4-(4-cyanophenyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]propyl]azanium?

The InChIKey is FYAUQTXIJIUFLW-UHFFFAOYSA-O. The full InChI is InChI=1S/C50H41F6N9O8/c51-49(52,53)33-5-1-7-35(21-33)63-37-25-61(45(70)41(37)43(59-47(63)72)31-13-9-29(23-57)10-14-31)17-3-19-65(27-39(66)67,28-40(68)69)20-4-18-62-26-38-42(46(62)71)44(32-15-11-30(24-58)12-16-32)60-48(73)64(38)36-8-2-6-34(22-36)50(54,55)56/h1-2,5-16,21-22,43-44H,3-4,17-20,25-28H2,(H3-,59,60,66,67,68,69,72,73)/p+1.

What are the key properties of bis(carboxymethyl)-bis[3-[4-(4-cyanophenyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]propyl]azanium?

bis(carboxymethyl)-bis[3-[4-(4-cyanophenyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]propyl]azanium has a molecular weight of 1010.93 g/mol, XLogP of 6.67, 16 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for bis(carboxymethyl)-bis[3-[4-(4-cyanophenyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]propyl]azanium is sourced from PubChem (CID 42603281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).