N-[4-[[[2-(4-carbamimidoylanilino)-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetyl]amino]carbamoyl]-3-pyridinyl]acetamide;2,2,2-trifluoroacetic acid

C30H34F3N7O7 — CID 69239608

About N-[4-[[[2-(4-carbamimidoylanilino)-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetyl]amino]carbamoyl]-3-pyridinyl]acetamide;2,2,2-trifluoroacetic acid

N-[4-[[[2-(4-carbamimidoylanilino)-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetyl]amino]carbamoyl]-3-pyridinyl]acetamide;2,2,2-trifluoroacetic acid (PubChem CID 69239608) has the molecular formula C30H34F3N7O7 and a molecular weight of 661.64 g/mol. Its IUPAC name is N-[4-[[[2-(4-carbamimidoylanilino)-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetyl]amino]carbamoyl]-3-pyridinyl]acetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-[4-[[[2-(4-carbamimidoylanilino)-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetyl]amino]carbamoyl]-3-pyridinyl]acetamide;2,2,2-trifluoroacetic acid
• PubChem CID: 69239608
• Molecular Formula: C30H34F3N7O7
• Molecular Weight: 661.64 g/mol
• Exact Mass: 661.25
• IUPAC Name: N-[4-[[[2-(4-carbamimidoylanilino)-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetyl]amino]carbamoyl]-3-pyridinyl]acetamide;2,2,2-trifluoroacetic acid
• SMILES: O=C(O)C(F)(F)F.[H]/N=C(\N)c1ccc(NC(C(=O)NNC(=O)c2ccncc2NC(C)=O)c2ccc(OC(C)C)c(OCC)c2)cc1
• InChI: InChI=1S/C28H33N7O5.C2HF3O2/c1-5-39-24-14-19(8-11-23(24)40-16(2)3)25(33-20-9-6-18(7-10-20)26(29)30)28(38)35-34-27(37)21-12-13-31-15-22(21)32-17(4)36;3-2(4,5)1(6)7/h6-16,25,33H,5H2,1-4H3,(H3,29,30)(H,32,36)(H,34,37)(H,35,38);(H,6,7)
• InChIKey: QTTAWNSQQOZEEW-UHFFFAOYSA-N
• XLogP: 3.76
• TPSA: 217.85 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.64
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[[[2-(4-carbamimidoylanilino)-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetyl]amino]carbamoyl]-3-pyridinyl]acetamide;2,2,2-trifluoroacetic acid?

The IUPAC name of N-[4-[[[2-(4-carbamimidoylanilino)-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetyl]amino]carbamoyl]-3-pyridinyl]acetamide;2,2,2-trifluoroacetic acid (CID 69239608) is N-[4-[[[2-(4-carbamimidoylanilino)-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetyl]amino]carbamoyl]-3-pyridinyl]acetamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for N-[4-[[[2-(4-carbamimidoylanilino)-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetyl]amino]carbamoyl]-3-pyridinyl]acetamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for N-[4-[[[2-(4-carbamimidoylanilino)-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetyl]amino]carbamoyl]-3-pyridinyl]acetamide;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.[H]/N=C(\N)c1ccc(NC(C(=O)NNC(=O)c2ccncc2NC(C)=O)c2ccc(OC(C)C)c(OCC)c2)cc1.

What is the InChIKey of N-[4-[[[2-(4-carbamimidoylanilino)-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetyl]amino]carbamoyl]-3-pyridinyl]acetamide;2,2,2-trifluoroacetic acid?

The InChIKey is QTTAWNSQQOZEEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N7O5.C2HF3O2/c1-5-39-24-14-19(8-11-23(24)40-16(2)3)25(33-20-9-6-18(7-10-20)26(29)30)28(38)35-34-27(37)21-12-13-31-15-22(21)32-17(4)36;3-2(4,5)1(6)7/h6-16,25,33H,5H2,1-4H3,(H3,29,30)(H,32,36)(H,34,37)(H,35,38);(H,6,7).

What are the key properties of N-[4-[[[2-(4-carbamimidoylanilino)-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetyl]amino]carbamoyl]-3-pyridinyl]acetamide;2,2,2-trifluoroacetic acid?

N-[4-[[[2-(4-carbamimidoylanilino)-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetyl]amino]carbamoyl]-3-pyridinyl]acetamide;2,2,2-trifluoroacetic acid has a molecular weight of 661.64 g/mol, XLogP of 3.76, 11 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[[2-(4-carbamimidoylanilino)-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetyl]amino]carbamoyl]-3-pyridinyl]acetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 69239608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).