(E)-3-[5-fluoro-4-(1-methylpyrazol-4-yl)-3-pyridinyl]-N-[4-(morpholin-4-ylmethyl)phenyl]prop-2-enamide

C23H24FN5O2 — CID 126568856

IUPAC(E)-3-[5-fluoro-4-(1-methylpyrazol-4-yl)-3-pyridinyl]-N-[4-(morpholin-4-ylmethyl)phenyl]prop-2-enamide
SMILESCn1cc(-c2c(F)cncc2/C=C/C(=O)Nc2ccc(CN3CCOCC3)cc2)cn1
InChIInChI=1S/C23H24FN5O2/c1-28-16-19(13-26-28)23-18(12-25-14-21(23)24)4-7-22(30)27-20-5-2-17(3-6-20)15-29-8-10-31-11-9-29/h2-7,12-14,16H,8-11,15H2,1H3,(H,27,30)/b7-4+
InChIKeyWSCCAHKPFOILSF-QPJJXVBHSA-N
MW421.48 g/mol
LogP3.11
Rot. Bonds6

About (E)-3-[5-fluoro-4-(1-methylpyrazol-4-yl)-3-pyridinyl]-N-[4-(morpholin-4-ylmethyl)phenyl]prop-2-enamide

(E)-3-[5-fluoro-4-(1-methylpyrazol-4-yl)-3-pyridinyl]-N-[4-(morpholin-4-ylmethyl)phenyl]prop-2-enamide (PubChem CID 126568856) has the molecular formula C23H24FN5O2 and a molecular weight of 421.48 g/mol. Its IUPAC name is (E)-3-[5-fluoro-4-(1-methylpyrazol-4-yl)-3-pyridinyl]-N-[4-(morpholin-4-ylmethyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[5-fluoro-4-(1-methylpyrazol-4-yl)-3-pyridinyl]-N-[4-(morpholin-4-ylmethyl)phenyl]prop-2-enamide
PubChem CID126568856
Molecular FormulaC23H24FN5O2
Molecular Weight421.48 g/mol
Exact Mass421.19
IUPAC Name(E)-3-[5-fluoro-4-(1-methylpyrazol-4-yl)-3-pyridinyl]-N-[4-(morpholin-4-ylmethyl)phenyl]prop-2-enamide
SMILESCn1cc(-c2c(F)cncc2/C=C/C(=O)Nc2ccc(CN3CCOCC3)cc2)cn1
InChIInChI=1S/C23H24FN5O2/c1-28-16-19(13-26-28)23-18(12-25-14-21(23)24)4-7-22(30)27-20-5-2-17(3-6-20)15-29-8-10-31-11-9-29/h2-7,12-14,16H,8-11,15H2,1H3,(H,27,30)/b7-4+
InChIKeyWSCCAHKPFOILSF-QPJJXVBHSA-N
XLogP3.11
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.48
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-fluoro-4-(1-methylpyrazol-4-yl)-3-pyridinyl]-N-[4-(morpholin-4-ylmethyl)phenyl]prop-2-enamide?
The IUPAC name of (E)-3-[5-fluoro-4-(1-methylpyrazol-4-yl)-3-pyridinyl]-N-[4-(morpholin-4-ylmethyl)phenyl]prop-2-enamide (CID 126568856) is (E)-3-[5-fluoro-4-(1-methylpyrazol-4-yl)-3-pyridinyl]-N-[4-(morpholin-4-ylmethyl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[5-fluoro-4-(1-methylpyrazol-4-yl)-3-pyridinyl]-N-[4-(morpholin-4-ylmethyl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-3-[5-fluoro-4-(1-methylpyrazol-4-yl)-3-pyridinyl]-N-[4-(morpholin-4-ylmethyl)phenyl]prop-2-enamide is Cn1cc(-c2c(F)cncc2/C=C/C(=O)Nc2ccc(CN3CCOCC3)cc2)cn1.
What is the InChIKey of (E)-3-[5-fluoro-4-(1-methylpyrazol-4-yl)-3-pyridinyl]-N-[4-(morpholin-4-ylmethyl)phenyl]prop-2-enamide?
The InChIKey is WSCCAHKPFOILSF-QPJJXVBHSA-N. The full InChI is InChI=1S/C23H24FN5O2/c1-28-16-19(13-26-28)23-18(12-25-14-21(23)24)4-7-22(30)27-20-5-2-17(3-6-20)15-29-8-10-31-11-9-29/h2-7,12-14,16H,8-11,15H2,1H3,(H,27,30)/b7-4+.
What are the key properties of (E)-3-[5-fluoro-4-(1-methylpyrazol-4-yl)-3-pyridinyl]-N-[4-(morpholin-4-ylmethyl)phenyl]prop-2-enamide?
(E)-3-[5-fluoro-4-(1-methylpyrazol-4-yl)-3-pyridinyl]-N-[4-(morpholin-4-ylmethyl)phenyl]prop-2-enamide has a molecular weight of 421.48 g/mol, XLogP of 3.11, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-fluoro-4-(1-methylpyrazol-4-yl)-3-pyridinyl]-N-[4-(morpholin-4-ylmethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 126568856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).