2-[3-[[6-[(Z)-1,3-diaminoprop-1-enyl]-3-pyridinyl]oxymethyl]-2-fluorophenyl]cyclopropane-1-carboxylic acid

C19H20FN3O3 — CID 154931044

About 2-[3-[[6-[(Z)-1,3-diaminoprop-1-enyl]-3-pyridinyl]oxymethyl]-2-fluorophenyl]cyclopropane-1-carboxylic acid

2-[3-[[6-[(Z)-1,3-diaminoprop-1-enyl]-3-pyridinyl]oxymethyl]-2-fluorophenyl]cyclopropane-1-carboxylic acid (PubChem CID 154931044) has the molecular formula C19H20FN3O3 and a molecular weight of 357.39 g/mol. Its IUPAC name is 2-[3-[[6-[(Z)-1,3-diaminoprop-1-enyl]-3-pyridinyl]oxymethyl]-2-fluorophenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: 2-[3-[[6-[(Z)-1,3-diaminoprop-1-enyl]-3-pyridinyl]oxymethyl]-2-fluorophenyl]cyclopropane-1-carboxylic acid
• PubChem CID: 154931044
• Molecular Formula: C19H20FN3O3
• Molecular Weight: 357.39 g/mol
• Exact Mass: 357.15
• IUPAC Name: 2-[3-[[6-[(Z)-1,3-diaminoprop-1-enyl]-3-pyridinyl]oxymethyl]-2-fluorophenyl]cyclopropane-1-carboxylic acid
• SMILES: NC/C=C(\N)c1ccc(OCc2cccc(C3CC3C(=O)O)c2F)cn1
• InChI: InChI=1S/C19H20FN3O3/c20-18-11(2-1-3-13(18)14-8-15(14)19(24)25)10-26-12-4-5-17(23-9-12)16(22)6-7-21/h1-6,9,14-15H,7-8,10,21-22H2,(H,24,25)/b16-6-
• InChIKey: KDGZRTUHFDMDMK-SOFYXZRVSA-N
• XLogP: 2.25
• TPSA: 111.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	357.39
LogP ≤ 5	2.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[6-[(Z)-1,3-diaminoprop-1-enyl]-3-pyridinyl]oxymethyl]-2-fluorophenyl]cyclopropane-1-carboxylic acid?

The IUPAC name of 2-[3-[[6-[(Z)-1,3-diaminoprop-1-enyl]-3-pyridinyl]oxymethyl]-2-fluorophenyl]cyclopropane-1-carboxylic acid (CID 154931044) is 2-[3-[[6-[(Z)-1,3-diaminoprop-1-enyl]-3-pyridinyl]oxymethyl]-2-fluorophenyl]cyclopropane-1-carboxylic acid.

What is the SMILES notation for 2-[3-[[6-[(Z)-1,3-diaminoprop-1-enyl]-3-pyridinyl]oxymethyl]-2-fluorophenyl]cyclopropane-1-carboxylic acid?

The canonical SMILES for 2-[3-[[6-[(Z)-1,3-diaminoprop-1-enyl]-3-pyridinyl]oxymethyl]-2-fluorophenyl]cyclopropane-1-carboxylic acid is NC/C=C(\N)c1ccc(OCc2cccc(C3CC3C(=O)O)c2F)cn1.

What is the InChIKey of 2-[3-[[6-[(Z)-1,3-diaminoprop-1-enyl]-3-pyridinyl]oxymethyl]-2-fluorophenyl]cyclopropane-1-carboxylic acid?

The InChIKey is KDGZRTUHFDMDMK-SOFYXZRVSA-N. The full InChI is InChI=1S/C19H20FN3O3/c20-18-11(2-1-3-13(18)14-8-15(14)19(24)25)10-26-12-4-5-17(23-9-12)16(22)6-7-21/h1-6,9,14-15H,7-8,10,21-22H2,(H,24,25)/b16-6-.

What are the key properties of 2-[3-[[6-[(Z)-1,3-diaminoprop-1-enyl]-3-pyridinyl]oxymethyl]-2-fluorophenyl]cyclopropane-1-carboxylic acid?

2-[3-[[6-[(Z)-1,3-diaminoprop-1-enyl]-3-pyridinyl]oxymethyl]-2-fluorophenyl]cyclopropane-1-carboxylic acid has a molecular weight of 357.39 g/mol, XLogP of 2.25, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[6-[(Z)-1,3-diaminoprop-1-enyl]-3-pyridinyl]oxymethyl]-2-fluorophenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 154931044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).