4-[1-[3-fluoro-5-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]ethyl]piperazine-1-carboxylic acid

C20H24FN5O3 — CID 68971267

About 4-[1-[3-fluoro-5-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]ethyl]piperazine-1-carboxylic acid

4-[1-[3-fluoro-5-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]ethyl]piperazine-1-carboxylic acid (PubChem CID 68971267) has the molecular formula C20H24FN5O3 and a molecular weight of 401.44 g/mol. Its IUPAC name is 4-[1-[3-fluoro-5-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]ethyl]piperazine-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[1-[3-fluoro-5-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]ethyl]piperazine-1-carboxylic acid
• PubChem CID: 68971267
• Molecular Formula: C20H24FN5O3
• Molecular Weight: 401.44 g/mol
• Exact Mass: 401.19
• IUPAC Name: 4-[1-[3-fluoro-5-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]ethyl]piperazine-1-carboxylic acid
• SMILES: Cc1ccc(NC(=O)Nc2cc(F)cc(C(C)N3CCN(C(=O)O)CC3)c2)cn1
• InChI: InChI=1S/C20H24FN5O3/c1-13-3-4-17(12-22-13)23-19(27)24-18-10-15(9-16(21)11-18)14(2)25-5-7-26(8-6-25)20(28)29/h3-4,9-12,14H,5-8H2,1-2H3,(H,28,29)(H2,23,24,27)
• InChIKey: LJWHHFCAGBGYRY-UHFFFAOYSA-N
• XLogP: 3.53
• TPSA: 97.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	401.44
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-[1-[3-fluoro-5-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]ethyl]piperazine-1-carboxylic acid?

The IUPAC name of 4-[1-[3-fluoro-5-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]ethyl]piperazine-1-carboxylic acid (CID 68971267) is 4-[1-[3-fluoro-5-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]ethyl]piperazine-1-carboxylic acid.

What is the SMILES notation for 4-[1-[3-fluoro-5-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]ethyl]piperazine-1-carboxylic acid?

The canonical SMILES for 4-[1-[3-fluoro-5-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]ethyl]piperazine-1-carboxylic acid is Cc1ccc(NC(=O)Nc2cc(F)cc(C(C)N3CCN(C(=O)O)CC3)c2)cn1.

What is the InChIKey of 4-[1-[3-fluoro-5-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]ethyl]piperazine-1-carboxylic acid?

The InChIKey is LJWHHFCAGBGYRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FN5O3/c1-13-3-4-17(12-22-13)23-19(27)24-18-10-15(9-16(21)11-18)14(2)25-5-7-26(8-6-25)20(28)29/h3-4,9-12,14H,5-8H2,1-2H3,(H,28,29)(H2,23,24,27).

What are the key properties of 4-[1-[3-fluoro-5-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]ethyl]piperazine-1-carboxylic acid?

4-[1-[3-fluoro-5-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]ethyl]piperazine-1-carboxylic acid has a molecular weight of 401.44 g/mol, XLogP of 3.53, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[3-fluoro-5-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]ethyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 68971267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).