2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methoxy-3-pyridinyl]-5-(2,2,2-trifluoroethylcarbamoyl)benzoic acid

C24H20F3N5O5 — CID 22626192

IUPAC2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methoxy-3-pyridinyl]-5-(2,2,2-trifluoroethylcarbamoyl)benzoic acid
SMILES[H]/N=C(\N)c1ccc(NC(=O)c2nc(OC)ccc2-c2ccc(C(=O)NCC(F)(F)F)cc2C(=O)O)cc1
InChIInChI=1S/C24H20F3N5O5/c1-37-18-9-8-16(19(32-18)22(34)31-14-5-2-12(3-6-14)20(28)29)15-7-4-13(10-17(15)23(35)36)21(33)30-11-24(25,26)27/h2-10H,11H2,1H3,(H3,28,29)(H,30,33)(H,31,34)(H,35,36)
InChIKeyIAXZGNIBFJWREX-UHFFFAOYSA-N
MW515.45 g/mol
LogP3.28
Rot. Bonds8

About 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methoxy-3-pyridinyl]-5-(2,2,2-trifluoroethylcarbamoyl)benzoic acid

2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methoxy-3-pyridinyl]-5-(2,2,2-trifluoroethylcarbamoyl)benzoic acid (PubChem CID 22626192) has the molecular formula C24H20F3N5O5 and a molecular weight of 515.45 g/mol. Its IUPAC name is 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methoxy-3-pyridinyl]-5-(2,2,2-trifluoroethylcarbamoyl)benzoic acid.

Molecular Properties

Compound Name2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methoxy-3-pyridinyl]-5-(2,2,2-trifluoroethylcarbamoyl)benzoic acid
PubChem CID22626192
Molecular FormulaC24H20F3N5O5
Molecular Weight515.45 g/mol
Exact Mass515.14
IUPAC Name2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methoxy-3-pyridinyl]-5-(2,2,2-trifluoroethylcarbamoyl)benzoic acid
SMILES[H]/N=C(\N)c1ccc(NC(=O)c2nc(OC)ccc2-c2ccc(C(=O)NCC(F)(F)F)cc2C(=O)O)cc1
InChIInChI=1S/C24H20F3N5O5/c1-37-18-9-8-16(19(32-18)22(34)31-14-5-2-12(3-6-14)20(28)29)15-7-4-13(10-17(15)23(35)36)21(33)30-11-24(25,26)27/h2-10H,11H2,1H3,(H3,28,29)(H,30,33)(H,31,34)(H,35,36)
InChIKeyIAXZGNIBFJWREX-UHFFFAOYSA-N
XLogP3.28
TPSA167.49 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.45
LogP ≤ 53.28
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methoxy-3-pyridinyl]-5-(2,2,2-trifluoroethylcarbamoyl)benzoic acid?
The IUPAC name of 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methoxy-3-pyridinyl]-5-(2,2,2-trifluoroethylcarbamoyl)benzoic acid (CID 22626192) is 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methoxy-3-pyridinyl]-5-(2,2,2-trifluoroethylcarbamoyl)benzoic acid.
What is the SMILES notation for 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methoxy-3-pyridinyl]-5-(2,2,2-trifluoroethylcarbamoyl)benzoic acid?
The canonical SMILES for 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methoxy-3-pyridinyl]-5-(2,2,2-trifluoroethylcarbamoyl)benzoic acid is [H]/N=C(\N)c1ccc(NC(=O)c2nc(OC)ccc2-c2ccc(C(=O)NCC(F)(F)F)cc2C(=O)O)cc1.
What is the InChIKey of 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methoxy-3-pyridinyl]-5-(2,2,2-trifluoroethylcarbamoyl)benzoic acid?
The InChIKey is IAXZGNIBFJWREX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F3N5O5/c1-37-18-9-8-16(19(32-18)22(34)31-14-5-2-12(3-6-14)20(28)29)15-7-4-13(10-17(15)23(35)36)21(33)30-11-24(25,26)27/h2-10H,11H2,1H3,(H3,28,29)(H,30,33)(H,31,34)(H,35,36).
What are the key properties of 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methoxy-3-pyridinyl]-5-(2,2,2-trifluoroethylcarbamoyl)benzoic acid?
2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methoxy-3-pyridinyl]-5-(2,2,2-trifluoroethylcarbamoyl)benzoic acid has a molecular weight of 515.45 g/mol, XLogP of 3.28, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methoxy-3-pyridinyl]-5-(2,2,2-trifluoroethylcarbamoyl)benzoic acid is sourced from PubChem (CID 22626192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).