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

C19H20FN3O3 — CID 154931044

IUPAC2-[3-[[6-[(Z)-1,3-diaminoprop-1-enyl]-3-pyridinyl]oxymethyl]-2-fluorophenyl]cyclopropane-1-carboxylic acid
SMILESNC/C=C(\N)c1ccc(OCc2cccc(C3CC3C(=O)O)c2F)cn1
InChIInChI=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-
InChIKeyKDGZRTUHFDMDMK-SOFYXZRVSA-N
MW357.39 g/mol
LogP2.25
Rot. Bonds7

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 Name2-[3-[[6-[(Z)-1,3-diaminoprop-1-enyl]-3-pyridinyl]oxymethyl]-2-fluorophenyl]cyclopropane-1-carboxylic acid
PubChem CID154931044
Molecular FormulaC19H20FN3O3
Molecular Weight357.39 g/mol
Exact Mass357.15
IUPAC Name2-[3-[[6-[(Z)-1,3-diaminoprop-1-enyl]-3-pyridinyl]oxymethyl]-2-fluorophenyl]cyclopropane-1-carboxylic acid
SMILESNC/C=C(\N)c1ccc(OCc2cccc(C3CC3C(=O)O)c2F)cn1
InChIInChI=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-
InChIKeyKDGZRTUHFDMDMK-SOFYXZRVSA-N
XLogP2.25
TPSA111.46 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.39
LogP ≤ 52.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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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).