(E)-4-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]but-3-en-2-ol;(E)-4-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]but-3-en-2-one

C38H32F8N10O4 — CID 158969200

IUPAC(E)-4-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]but-3-en-2-ol;(E)-4-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]but-3-en-2-one
SMILESCC(=O)/C=C/c1ccc(C(F)(F)C(O)(Cn2cnnn2)c2ccc(F)cc2F)nc1.CC(O)/C=C/c1ccc(C(F)(F)C(O)(Cn2cnnn2)c2ccc(F)cc2F)nc1
InChIInChI=1S/C19H17F4N5O2.C19H15F4N5O2/c2*1-12(29)2-3-13-4-7-17(24-9-13)19(22,23)18(30,10-28-11-25-26-27-28)15-6-5-14(20)8-16(15)21/h2-9,11-12,29-30H,10H2,1H3;2-9,11,30H,10H2,1H3/b2*3-2+
InChIKeyJNOXVWCGGFWBKD-XQHVRGAUSA-N
MW844.72 g/mol
LogP5.05
Rot. Bonds14

About (E)-4-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]but-3-en-2-ol;(E)-4-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]but-3-en-2-one

(E)-4-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]but-3-en-2-ol;(E)-4-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]but-3-en-2-one (PubChem CID 158969200) has the molecular formula C38H32F8N10O4 and a molecular weight of 844.72 g/mol. Its IUPAC name is (E)-4-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]but-3-en-2-ol;(E)-4-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]but-3-en-2-one.

Molecular Properties

Compound Name(E)-4-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]but-3-en-2-ol;(E)-4-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]but-3-en-2-one
PubChem CID158969200
Molecular FormulaC38H32F8N10O4
Molecular Weight844.72 g/mol
Exact Mass844.25
IUPAC Name(E)-4-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]but-3-en-2-ol;(E)-4-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]but-3-en-2-one
SMILESCC(=O)/C=C/c1ccc(C(F)(F)C(O)(Cn2cnnn2)c2ccc(F)cc2F)nc1.CC(O)/C=C/c1ccc(C(F)(F)C(O)(Cn2cnnn2)c2ccc(F)cc2F)nc1
InChIInChI=1S/C19H17F4N5O2.C19H15F4N5O2/c2*1-12(29)2-3-13-4-7-17(24-9-13)19(22,23)18(30,10-28-11-25-26-27-28)15-6-5-14(20)8-16(15)21/h2-9,11-12,29-30H,10H2,1H3;2-9,11,30H,10H2,1H3/b2*3-2+
InChIKeyJNOXVWCGGFWBKD-XQHVRGAUSA-N
XLogP5.05
TPSA190.74 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500844.72
LogP ≤ 55.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze (E)-4-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]but-3-en-2-ol;(E)-4-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]but-3-en-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-4-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]but-3-en-2-ol;(E)-4-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]but-3-en-2-one?
The IUPAC name of (E)-4-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]but-3-en-2-ol;(E)-4-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]but-3-en-2-one (CID 158969200) is (E)-4-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]but-3-en-2-ol;(E)-4-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]but-3-en-2-one.
What is the SMILES notation for (E)-4-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]but-3-en-2-ol;(E)-4-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]but-3-en-2-one?
The canonical SMILES for (E)-4-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]but-3-en-2-ol;(E)-4-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]but-3-en-2-one is CC(=O)/C=C/c1ccc(C(F)(F)C(O)(Cn2cnnn2)c2ccc(F)cc2F)nc1.CC(O)/C=C/c1ccc(C(F)(F)C(O)(Cn2cnnn2)c2ccc(F)cc2F)nc1.
What is the InChIKey of (E)-4-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]but-3-en-2-ol;(E)-4-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]but-3-en-2-one?
The InChIKey is JNOXVWCGGFWBKD-XQHVRGAUSA-N. The full InChI is InChI=1S/C19H17F4N5O2.C19H15F4N5O2/c2*1-12(29)2-3-13-4-7-17(24-9-13)19(22,23)18(30,10-28-11-25-26-27-28)15-6-5-14(20)8-16(15)21/h2-9,11-12,29-30H,10H2,1H3;2-9,11,30H,10H2,1H3/b2*3-2+.
What are the key properties of (E)-4-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]but-3-en-2-ol;(E)-4-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]but-3-en-2-one?
(E)-4-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]but-3-en-2-ol;(E)-4-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]but-3-en-2-one has a molecular weight of 844.72 g/mol, XLogP of 5.05, 14 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]but-3-en-2-ol;(E)-4-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]but-3-en-2-one is sourced from PubChem (CID 158969200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).