(E)-3-[2-fluoro-3-[[6-[2-(oxan-2-yl)pyrazol-3-yl]-3-pyridinyl]oxymethyl]phenyl]prop-2-enoic acid

C23H22FN3O4 — CID 146658407

IUPAC(E)-3-[2-fluoro-3-[[6-[2-(oxan-2-yl)pyrazol-3-yl]-3-pyridinyl]oxymethyl]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cccc(COc2ccc(-c3ccnn3C3CCCCO3)nc2)c1F
InChIInChI=1S/C23H22FN3O4/c24-23-16(7-10-22(28)29)4-3-5-17(23)15-31-18-8-9-19(25-14-18)20-11-12-26-27(20)21-6-1-2-13-30-21/h3-5,7-12,14,21H,1-2,6,13,15H2,(H,28,29)/b10-7+
InChIKeyYITJMEYMHWAOPT-JXMROGBWSA-N
MW423.44 g/mol
LogP4.46
Rot. Bonds7

About (E)-3-[2-fluoro-3-[[6-[2-(oxan-2-yl)pyrazol-3-yl]-3-pyridinyl]oxymethyl]phenyl]prop-2-enoic acid

(E)-3-[2-fluoro-3-[[6-[2-(oxan-2-yl)pyrazol-3-yl]-3-pyridinyl]oxymethyl]phenyl]prop-2-enoic acid (PubChem CID 146658407) has the molecular formula C23H22FN3O4 and a molecular weight of 423.44 g/mol. Its IUPAC name is (E)-3-[2-fluoro-3-[[6-[2-(oxan-2-yl)pyrazol-3-yl]-3-pyridinyl]oxymethyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-fluoro-3-[[6-[2-(oxan-2-yl)pyrazol-3-yl]-3-pyridinyl]oxymethyl]phenyl]prop-2-enoic acid
PubChem CID146658407
Molecular FormulaC23H22FN3O4
Molecular Weight423.44 g/mol
Exact Mass423.16
IUPAC Name(E)-3-[2-fluoro-3-[[6-[2-(oxan-2-yl)pyrazol-3-yl]-3-pyridinyl]oxymethyl]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cccc(COc2ccc(-c3ccnn3C3CCCCO3)nc2)c1F
InChIInChI=1S/C23H22FN3O4/c24-23-16(7-10-22(28)29)4-3-5-17(23)15-31-18-8-9-19(25-14-18)20-11-12-26-27(20)21-6-1-2-13-30-21/h3-5,7-12,14,21H,1-2,6,13,15H2,(H,28,29)/b10-7+
InChIKeyYITJMEYMHWAOPT-JXMROGBWSA-N
XLogP4.46
TPSA86.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.44
LogP ≤ 54.46
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-[2-fluoro-3-[[6-[2-(oxan-2-yl)pyrazol-3-yl]-3-pyridinyl]oxymethyl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-fluoro-3-[[6-[2-(oxan-2-yl)pyrazol-3-yl]-3-pyridinyl]oxymethyl]phenyl]prop-2-enoic acid (CID 146658407) is (E)-3-[2-fluoro-3-[[6-[2-(oxan-2-yl)pyrazol-3-yl]-3-pyridinyl]oxymethyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-fluoro-3-[[6-[2-(oxan-2-yl)pyrazol-3-yl]-3-pyridinyl]oxymethyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-fluoro-3-[[6-[2-(oxan-2-yl)pyrazol-3-yl]-3-pyridinyl]oxymethyl]phenyl]prop-2-enoic acid is O=C(O)/C=C/c1cccc(COc2ccc(-c3ccnn3C3CCCCO3)nc2)c1F.
What is the InChIKey of (E)-3-[2-fluoro-3-[[6-[2-(oxan-2-yl)pyrazol-3-yl]-3-pyridinyl]oxymethyl]phenyl]prop-2-enoic acid?
The InChIKey is YITJMEYMHWAOPT-JXMROGBWSA-N. The full InChI is InChI=1S/C23H22FN3O4/c24-23-16(7-10-22(28)29)4-3-5-17(23)15-31-18-8-9-19(25-14-18)20-11-12-26-27(20)21-6-1-2-13-30-21/h3-5,7-12,14,21H,1-2,6,13,15H2,(H,28,29)/b10-7+.
What are the key properties of (E)-3-[2-fluoro-3-[[6-[2-(oxan-2-yl)pyrazol-3-yl]-3-pyridinyl]oxymethyl]phenyl]prop-2-enoic acid?
(E)-3-[2-fluoro-3-[[6-[2-(oxan-2-yl)pyrazol-3-yl]-3-pyridinyl]oxymethyl]phenyl]prop-2-enoic acid has a molecular weight of 423.44 g/mol, XLogP of 4.46, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-fluoro-3-[[6-[2-(oxan-2-yl)pyrazol-3-yl]-3-pyridinyl]oxymethyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 146658407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).