N-tert-butyl-2-[2-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethylamino]-4-fluorobenzenecarboximidoyl]-5-tritylpyrrolo[2,3-b]pyrazine-7-carboxamide

C44H45FN6O3 — CID 144540505

About N-tert-butyl-2-[2-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethylamino]-4-fluorobenzenecarboximidoyl]-5-tritylpyrrolo[2,3-b]pyrazine-7-carboxamide

N-tert-butyl-2-[2-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethylamino]-4-fluorobenzenecarboximidoyl]-5-tritylpyrrolo[2,3-b]pyrazine-7-carboxamide (PubChem CID 144540505) has the molecular formula C44H45FN6O3 and a molecular weight of 724.88 g/mol. Its IUPAC name is N-tert-butyl-2-[2-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethylamino]-4-fluorobenzenecarboximidoyl]-5-tritylpyrrolo[2,3-b]pyrazine-7-carboxamide.

Molecular Properties

• Compound Name: N-tert-butyl-2-[2-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethylamino]-4-fluorobenzenecarboximidoyl]-5-tritylpyrrolo[2,3-b]pyrazine-7-carboxamide
• PubChem CID: 144540505
• Molecular Formula: C44H45FN6O3
• Molecular Weight: 724.88 g/mol
• Exact Mass: 724.35
• IUPAC Name: N-tert-butyl-2-[2-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethylamino]-4-fluorobenzenecarboximidoyl]-5-tritylpyrrolo[2,3-b]pyrazine-7-carboxamide
• SMILES: [H]/N=C(/c1cnc2c(n1)c(C(=O)NC(C)(C)C)cn2C(c1ccccc1)(c1ccccc1)c1ccccc1)c1ccc(F)cc1NCCC1COC(C)(C)O1
• InChI: InChI=1S/C44H45FN6O3/c1-42(2,3)50-41(52)35-27-51(44(29-15-9-6-10-16-29,30-17-11-7-12-18-30)31-19-13-8-14-20-31)40-39(35)49-37(26-48-40)38(46)34-22-21-32(45)25-36(34)47-24-23-33-28-53-43(4,5)54-33/h6-22,25-27,33,46-47H,23-24,28H2,1-5H3,(H,50,52)/b46-38+
• InChIKey: QOOLLIQLYMLXPJ-FEPYQSGSSA-N
• XLogP: 8.31
• TPSA: 114.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	724.88
LogP ≤ 5	8.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[2-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethylamino]-4-fluorobenzenecarboximidoyl]-5-tritylpyrrolo[2,3-b]pyrazine-7-carboxamide?

The IUPAC name of N-tert-butyl-2-[2-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethylamino]-4-fluorobenzenecarboximidoyl]-5-tritylpyrrolo[2,3-b]pyrazine-7-carboxamide (CID 144540505) is N-tert-butyl-2-[2-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethylamino]-4-fluorobenzenecarboximidoyl]-5-tritylpyrrolo[2,3-b]pyrazine-7-carboxamide.

What is the SMILES notation for N-tert-butyl-2-[2-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethylamino]-4-fluorobenzenecarboximidoyl]-5-tritylpyrrolo[2,3-b]pyrazine-7-carboxamide?

The canonical SMILES for N-tert-butyl-2-[2-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethylamino]-4-fluorobenzenecarboximidoyl]-5-tritylpyrrolo[2,3-b]pyrazine-7-carboxamide is [H]/N=C(/c1cnc2c(n1)c(C(=O)NC(C)(C)C)cn2C(c1ccccc1)(c1ccccc1)c1ccccc1)c1ccc(F)cc1NCCC1COC(C)(C)O1.

What is the InChIKey of N-tert-butyl-2-[2-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethylamino]-4-fluorobenzenecarboximidoyl]-5-tritylpyrrolo[2,3-b]pyrazine-7-carboxamide?

The InChIKey is QOOLLIQLYMLXPJ-FEPYQSGSSA-N. The full InChI is InChI=1S/C44H45FN6O3/c1-42(2,3)50-41(52)35-27-51(44(29-15-9-6-10-16-29,30-17-11-7-12-18-30)31-19-13-8-14-20-31)40-39(35)49-37(26-48-40)38(46)34-22-21-32(45)25-36(34)47-24-23-33-28-53-43(4,5)54-33/h6-22,25-27,33,46-47H,23-24,28H2,1-5H3,(H,50,52)/b46-38+.

What are the key properties of N-tert-butyl-2-[2-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethylamino]-4-fluorobenzenecarboximidoyl]-5-tritylpyrrolo[2,3-b]pyrazine-7-carboxamide?

N-tert-butyl-2-[2-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethylamino]-4-fluorobenzenecarboximidoyl]-5-tritylpyrrolo[2,3-b]pyrazine-7-carboxamide has a molecular weight of 724.88 g/mol, XLogP of 8.31, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-tert-butyl-2-[2-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethylamino]-4-fluorobenzenecarboximidoyl]-5-tritylpyrrolo[2,3-b]pyrazine-7-carboxamide is sourced from PubChem (CID 144540505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).