2-[2-[(4-carbamimidoyl-3-fluorophenyl)carbamoyl]-6-methyl-3-pyridinyl]-5-(2,2-dimethylpropylcarbamoyl)benzoic acid

C27H28FN5O4 — CID 22626407

IUPAC2-[2-[(4-carbamimidoyl-3-fluorophenyl)carbamoyl]-6-methyl-3-pyridinyl]-5-(2,2-dimethylpropylcarbamoyl)benzoic acid
SMILES[H]/N=C(\N)c1ccc(NC(=O)c2nc(C)ccc2-c2ccc(C(=O)NCC(C)(C)C)cc2C(=O)O)cc1F
InChIInChI=1S/C27H28FN5O4/c1-14-5-8-18(22(32-14)25(35)33-16-7-10-19(23(29)30)21(28)12-16)17-9-6-15(11-20(17)26(36)37)24(34)31-13-27(2,3)4/h5-12H,13H2,1-4H3,(H3,29,30)(H,31,34)(H,33,35)(H,36,37)
InChIKeyWLFHTKWJRQZCRP-UHFFFAOYSA-N
MW505.55 g/mol
LogP4.21
Rot. Bonds7

About 2-[2-[(4-carbamimidoyl-3-fluorophenyl)carbamoyl]-6-methyl-3-pyridinyl]-5-(2,2-dimethylpropylcarbamoyl)benzoic acid

2-[2-[(4-carbamimidoyl-3-fluorophenyl)carbamoyl]-6-methyl-3-pyridinyl]-5-(2,2-dimethylpropylcarbamoyl)benzoic acid (PubChem CID 22626407) has the molecular formula C27H28FN5O4 and a molecular weight of 505.55 g/mol. Its IUPAC name is 2-[2-[(4-carbamimidoyl-3-fluorophenyl)carbamoyl]-6-methyl-3-pyridinyl]-5-(2,2-dimethylpropylcarbamoyl)benzoic acid.

Molecular Properties

Compound Name2-[2-[(4-carbamimidoyl-3-fluorophenyl)carbamoyl]-6-methyl-3-pyridinyl]-5-(2,2-dimethylpropylcarbamoyl)benzoic acid
PubChem CID22626407
Molecular FormulaC27H28FN5O4
Molecular Weight505.55 g/mol
Exact Mass505.21
IUPAC Name2-[2-[(4-carbamimidoyl-3-fluorophenyl)carbamoyl]-6-methyl-3-pyridinyl]-5-(2,2-dimethylpropylcarbamoyl)benzoic acid
SMILES[H]/N=C(\N)c1ccc(NC(=O)c2nc(C)ccc2-c2ccc(C(=O)NCC(C)(C)C)cc2C(=O)O)cc1F
InChIInChI=1S/C27H28FN5O4/c1-14-5-8-18(22(32-14)25(35)33-16-7-10-19(23(29)30)21(28)12-16)17-9-6-15(11-20(17)26(36)37)24(34)31-13-27(2,3)4/h5-12H,13H2,1-4H3,(H3,29,30)(H,31,34)(H,33,35)(H,36,37)
InChIKeyWLFHTKWJRQZCRP-UHFFFAOYSA-N
XLogP4.21
TPSA158.26 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.55
LogP ≤ 54.21
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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-carbamimidoyl-3-fluorophenyl)carbamoyl]-6-methyl-3-pyridinyl]-5-(2,2-dimethylpropylcarbamoyl)benzoic acid?
The IUPAC name of 2-[2-[(4-carbamimidoyl-3-fluorophenyl)carbamoyl]-6-methyl-3-pyridinyl]-5-(2,2-dimethylpropylcarbamoyl)benzoic acid (CID 22626407) is 2-[2-[(4-carbamimidoyl-3-fluorophenyl)carbamoyl]-6-methyl-3-pyridinyl]-5-(2,2-dimethylpropylcarbamoyl)benzoic acid.
What is the SMILES notation for 2-[2-[(4-carbamimidoyl-3-fluorophenyl)carbamoyl]-6-methyl-3-pyridinyl]-5-(2,2-dimethylpropylcarbamoyl)benzoic acid?
The canonical SMILES for 2-[2-[(4-carbamimidoyl-3-fluorophenyl)carbamoyl]-6-methyl-3-pyridinyl]-5-(2,2-dimethylpropylcarbamoyl)benzoic acid is [H]/N=C(\N)c1ccc(NC(=O)c2nc(C)ccc2-c2ccc(C(=O)NCC(C)(C)C)cc2C(=O)O)cc1F.
What is the InChIKey of 2-[2-[(4-carbamimidoyl-3-fluorophenyl)carbamoyl]-6-methyl-3-pyridinyl]-5-(2,2-dimethylpropylcarbamoyl)benzoic acid?
The InChIKey is WLFHTKWJRQZCRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN5O4/c1-14-5-8-18(22(32-14)25(35)33-16-7-10-19(23(29)30)21(28)12-16)17-9-6-15(11-20(17)26(36)37)24(34)31-13-27(2,3)4/h5-12H,13H2,1-4H3,(H3,29,30)(H,31,34)(H,33,35)(H,36,37).
What are the key properties of 2-[2-[(4-carbamimidoyl-3-fluorophenyl)carbamoyl]-6-methyl-3-pyridinyl]-5-(2,2-dimethylpropylcarbamoyl)benzoic acid?
2-[2-[(4-carbamimidoyl-3-fluorophenyl)carbamoyl]-6-methyl-3-pyridinyl]-5-(2,2-dimethylpropylcarbamoyl)benzoic acid has a molecular weight of 505.55 g/mol, XLogP of 4.21, 7 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-carbamimidoyl-3-fluorophenyl)carbamoyl]-6-methyl-3-pyridinyl]-5-(2,2-dimethylpropylcarbamoyl)benzoic acid is sourced from PubChem (CID 22626407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).