2-[4-[5-(4-carbamimidoylphenyl)-2-pyridinyl]piperazin-1-yl]-2-(4-fluorophenyl)acetic acid

C24H24FN5O2 — CID 54149599

IUPAC2-[4-[5-(4-carbamimidoylphenyl)-2-pyridinyl]piperazin-1-yl]-2-(4-fluorophenyl)acetic acid
SMILES[H]/N=C(\N)c1ccc(-c2ccc(N3CCN(C(C(=O)O)c4ccc(F)cc4)CC3)nc2)cc1
InChIInChI=1S/C24H24FN5O2/c25-20-8-5-17(6-9-20)22(24(31)32)30-13-11-29(12-14-30)21-10-7-19(15-28-21)16-1-3-18(4-2-16)23(26)27/h1-10,15,22H,11-14H2,(H3,26,27)(H,31,32)
InChIKeyOGVBIRKQKPZNQO-UHFFFAOYSA-N
MW433.49 g/mol
LogP3.12
Rot. Bonds6

About 2-[4-[5-(4-carbamimidoylphenyl)-2-pyridinyl]piperazin-1-yl]-2-(4-fluorophenyl)acetic acid

2-[4-[5-(4-carbamimidoylphenyl)-2-pyridinyl]piperazin-1-yl]-2-(4-fluorophenyl)acetic acid (PubChem CID 54149599) has the molecular formula C24H24FN5O2 and a molecular weight of 433.49 g/mol. Its IUPAC name is 2-[4-[5-(4-carbamimidoylphenyl)-2-pyridinyl]piperazin-1-yl]-2-(4-fluorophenyl)acetic acid.

Molecular Properties

Compound Name2-[4-[5-(4-carbamimidoylphenyl)-2-pyridinyl]piperazin-1-yl]-2-(4-fluorophenyl)acetic acid
PubChem CID54149599
Molecular FormulaC24H24FN5O2
Molecular Weight433.49 g/mol
Exact Mass433.19
IUPAC Name2-[4-[5-(4-carbamimidoylphenyl)-2-pyridinyl]piperazin-1-yl]-2-(4-fluorophenyl)acetic acid
SMILES[H]/N=C(\N)c1ccc(-c2ccc(N3CCN(C(C(=O)O)c4ccc(F)cc4)CC3)nc2)cc1
InChIInChI=1S/C24H24FN5O2/c25-20-8-5-17(6-9-20)22(24(31)32)30-13-11-29(12-14-30)21-10-7-19(15-28-21)16-1-3-18(4-2-16)23(26)27/h1-10,15,22H,11-14H2,(H3,26,27)(H,31,32)
InChIKeyOGVBIRKQKPZNQO-UHFFFAOYSA-N
XLogP3.12
TPSA106.54 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.49
LogP ≤ 53.12
H-Bond Donors ≤ 53
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-[4-[5-(4-carbamimidoylphenyl)-2-pyridinyl]piperazin-1-yl]-2-(4-fluorophenyl)acetic acid?
The IUPAC name of 2-[4-[5-(4-carbamimidoylphenyl)-2-pyridinyl]piperazin-1-yl]-2-(4-fluorophenyl)acetic acid (CID 54149599) is 2-[4-[5-(4-carbamimidoylphenyl)-2-pyridinyl]piperazin-1-yl]-2-(4-fluorophenyl)acetic acid.
What is the SMILES notation for 2-[4-[5-(4-carbamimidoylphenyl)-2-pyridinyl]piperazin-1-yl]-2-(4-fluorophenyl)acetic acid?
The canonical SMILES for 2-[4-[5-(4-carbamimidoylphenyl)-2-pyridinyl]piperazin-1-yl]-2-(4-fluorophenyl)acetic acid is [H]/N=C(\N)c1ccc(-c2ccc(N3CCN(C(C(=O)O)c4ccc(F)cc4)CC3)nc2)cc1.
What is the InChIKey of 2-[4-[5-(4-carbamimidoylphenyl)-2-pyridinyl]piperazin-1-yl]-2-(4-fluorophenyl)acetic acid?
The InChIKey is OGVBIRKQKPZNQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN5O2/c25-20-8-5-17(6-9-20)22(24(31)32)30-13-11-29(12-14-30)21-10-7-19(15-28-21)16-1-3-18(4-2-16)23(26)27/h1-10,15,22H,11-14H2,(H3,26,27)(H,31,32).
What are the key properties of 2-[4-[5-(4-carbamimidoylphenyl)-2-pyridinyl]piperazin-1-yl]-2-(4-fluorophenyl)acetic acid?
2-[4-[5-(4-carbamimidoylphenyl)-2-pyridinyl]piperazin-1-yl]-2-(4-fluorophenyl)acetic acid has a molecular weight of 433.49 g/mol, XLogP of 3.12, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-(4-carbamimidoylphenyl)-2-pyridinyl]piperazin-1-yl]-2-(4-fluorophenyl)acetic acid is sourced from PubChem (CID 54149599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).