(2Z)-N-[5-(6-bromo-1,3-benzodioxol-5-yl)-2-pyridinyl]-3-fluoro-2-methylpenta-2,4-dienamide

C18H14BrFN2O3 — CID 88885251

IUPAC(2Z)-N-[5-(6-bromo-1,3-benzodioxol-5-yl)-2-pyridinyl]-3-fluoro-2-methylpenta-2,4-dienamide
SMILESC=C/C(F)=C(\C)C(=O)Nc1ccc(-c2cc3c(cc2Br)OCO3)cn1
InChIInChI=1S/C18H14BrFN2O3/c1-3-14(20)10(2)18(23)22-17-5-4-11(8-21-17)12-6-15-16(7-13(12)19)25-9-24-15/h3-8H,1,9H2,2H3,(H,21,22,23)/b14-10-
InChIKeyDSKCGPXNITWGNP-UVTDQMKNSA-N
MW405.22 g/mol
LogP4.61
Rot. Bonds4

About (2Z)-N-[5-(6-bromo-1,3-benzodioxol-5-yl)-2-pyridinyl]-3-fluoro-2-methylpenta-2,4-dienamide

(2Z)-N-[5-(6-bromo-1,3-benzodioxol-5-yl)-2-pyridinyl]-3-fluoro-2-methylpenta-2,4-dienamide (PubChem CID 88885251) has the molecular formula C18H14BrFN2O3 and a molecular weight of 405.22 g/mol. Its IUPAC name is (2Z)-N-[5-(6-bromo-1,3-benzodioxol-5-yl)-2-pyridinyl]-3-fluoro-2-methylpenta-2,4-dienamide.

Molecular Properties

Compound Name(2Z)-N-[5-(6-bromo-1,3-benzodioxol-5-yl)-2-pyridinyl]-3-fluoro-2-methylpenta-2,4-dienamide
PubChem CID88885251
Molecular FormulaC18H14BrFN2O3
Molecular Weight405.22 g/mol
Exact Mass404.02
IUPAC Name(2Z)-N-[5-(6-bromo-1,3-benzodioxol-5-yl)-2-pyridinyl]-3-fluoro-2-methylpenta-2,4-dienamide
SMILESC=C/C(F)=C(\C)C(=O)Nc1ccc(-c2cc3c(cc2Br)OCO3)cn1
InChIInChI=1S/C18H14BrFN2O3/c1-3-14(20)10(2)18(23)22-17-5-4-11(8-21-17)12-6-15-16(7-13(12)19)25-9-24-15/h3-8H,1,9H2,2H3,(H,21,22,23)/b14-10-
InChIKeyDSKCGPXNITWGNP-UVTDQMKNSA-N
XLogP4.61
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.22
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2Z)-N-[5-(6-bromo-1,3-benzodioxol-5-yl)-2-pyridinyl]-3-fluoro-2-methylpenta-2,4-dienamide?
The IUPAC name of (2Z)-N-[5-(6-bromo-1,3-benzodioxol-5-yl)-2-pyridinyl]-3-fluoro-2-methylpenta-2,4-dienamide (CID 88885251) is (2Z)-N-[5-(6-bromo-1,3-benzodioxol-5-yl)-2-pyridinyl]-3-fluoro-2-methylpenta-2,4-dienamide.
What is the SMILES notation for (2Z)-N-[5-(6-bromo-1,3-benzodioxol-5-yl)-2-pyridinyl]-3-fluoro-2-methylpenta-2,4-dienamide?
The canonical SMILES for (2Z)-N-[5-(6-bromo-1,3-benzodioxol-5-yl)-2-pyridinyl]-3-fluoro-2-methylpenta-2,4-dienamide is C=C/C(F)=C(\C)C(=O)Nc1ccc(-c2cc3c(cc2Br)OCO3)cn1.
What is the InChIKey of (2Z)-N-[5-(6-bromo-1,3-benzodioxol-5-yl)-2-pyridinyl]-3-fluoro-2-methylpenta-2,4-dienamide?
The InChIKey is DSKCGPXNITWGNP-UVTDQMKNSA-N. The full InChI is InChI=1S/C18H14BrFN2O3/c1-3-14(20)10(2)18(23)22-17-5-4-11(8-21-17)12-6-15-16(7-13(12)19)25-9-24-15/h3-8H,1,9H2,2H3,(H,21,22,23)/b14-10-.
What are the key properties of (2Z)-N-[5-(6-bromo-1,3-benzodioxol-5-yl)-2-pyridinyl]-3-fluoro-2-methylpenta-2,4-dienamide?
(2Z)-N-[5-(6-bromo-1,3-benzodioxol-5-yl)-2-pyridinyl]-3-fluoro-2-methylpenta-2,4-dienamide has a molecular weight of 405.22 g/mol, XLogP of 4.61, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-N-[5-(6-bromo-1,3-benzodioxol-5-yl)-2-pyridinyl]-3-fluoro-2-methylpenta-2,4-dienamide is sourced from PubChem (CID 88885251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).