3-[4-(4-amino-2-fluorophenoxy)-3-pyridinyl]-1-(4-aminopiperidin-1-yl)prop-2-en-1-one

C19H21FN4O2 — CID 141149496

IUPAC3-[4-(4-amino-2-fluorophenoxy)-3-pyridinyl]-1-(4-aminopiperidin-1-yl)prop-2-en-1-one
SMILESNc1ccc(Oc2ccncc2C=CC(=O)N2CCC(N)CC2)c(F)c1
InChIInChI=1S/C19H21FN4O2/c20-16-11-15(22)2-3-18(16)26-17-5-8-23-12-13(17)1-4-19(25)24-9-6-14(21)7-10-24/h1-5,8,11-12,14H,6-7,9-10,21-22H2
InChIKeyVFCMKHOIJSRGHF-UHFFFAOYSA-N
MW356.40 g/mol
LogP2.56
Rot. Bonds4

About 3-[4-(4-amino-2-fluorophenoxy)-3-pyridinyl]-1-(4-aminopiperidin-1-yl)prop-2-en-1-one

3-[4-(4-amino-2-fluorophenoxy)-3-pyridinyl]-1-(4-aminopiperidin-1-yl)prop-2-en-1-one (PubChem CID 141149496) has the molecular formula C19H21FN4O2 and a molecular weight of 356.40 g/mol. Its IUPAC name is 3-[4-(4-amino-2-fluorophenoxy)-3-pyridinyl]-1-(4-aminopiperidin-1-yl)prop-2-en-1-one.

Molecular Properties

Compound Name3-[4-(4-amino-2-fluorophenoxy)-3-pyridinyl]-1-(4-aminopiperidin-1-yl)prop-2-en-1-one
PubChem CID141149496
Molecular FormulaC19H21FN4O2
Molecular Weight356.40 g/mol
Exact Mass356.16
IUPAC Name3-[4-(4-amino-2-fluorophenoxy)-3-pyridinyl]-1-(4-aminopiperidin-1-yl)prop-2-en-1-one
SMILESNc1ccc(Oc2ccncc2C=CC(=O)N2CCC(N)CC2)c(F)c1
InChIInChI=1S/C19H21FN4O2/c20-16-11-15(22)2-3-18(16)26-17-5-8-23-12-13(17)1-4-19(25)24-9-6-14(21)7-10-24/h1-5,8,11-12,14H,6-7,9-10,21-22H2
InChIKeyVFCMKHOIJSRGHF-UHFFFAOYSA-N
XLogP2.56
TPSA94.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.40
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-amino-2-fluorophenoxy)-3-pyridinyl]-1-(4-aminopiperidin-1-yl)prop-2-en-1-one?
The IUPAC name of 3-[4-(4-amino-2-fluorophenoxy)-3-pyridinyl]-1-(4-aminopiperidin-1-yl)prop-2-en-1-one (CID 141149496) is 3-[4-(4-amino-2-fluorophenoxy)-3-pyridinyl]-1-(4-aminopiperidin-1-yl)prop-2-en-1-one.
What is the SMILES notation for 3-[4-(4-amino-2-fluorophenoxy)-3-pyridinyl]-1-(4-aminopiperidin-1-yl)prop-2-en-1-one?
The canonical SMILES for 3-[4-(4-amino-2-fluorophenoxy)-3-pyridinyl]-1-(4-aminopiperidin-1-yl)prop-2-en-1-one is Nc1ccc(Oc2ccncc2C=CC(=O)N2CCC(N)CC2)c(F)c1.
What is the InChIKey of 3-[4-(4-amino-2-fluorophenoxy)-3-pyridinyl]-1-(4-aminopiperidin-1-yl)prop-2-en-1-one?
The InChIKey is VFCMKHOIJSRGHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN4O2/c20-16-11-15(22)2-3-18(16)26-17-5-8-23-12-13(17)1-4-19(25)24-9-6-14(21)7-10-24/h1-5,8,11-12,14H,6-7,9-10,21-22H2.
What are the key properties of 3-[4-(4-amino-2-fluorophenoxy)-3-pyridinyl]-1-(4-aminopiperidin-1-yl)prop-2-en-1-one?
3-[4-(4-amino-2-fluorophenoxy)-3-pyridinyl]-1-(4-aminopiperidin-1-yl)prop-2-en-1-one has a molecular weight of 356.40 g/mol, XLogP of 2.56, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-amino-2-fluorophenoxy)-3-pyridinyl]-1-(4-aminopiperidin-1-yl)prop-2-en-1-one is sourced from PubChem (CID 141149496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).