(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;methane

C40H40F8N10O4 — CID 159689800

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;methane
SMILESC.C.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
InChIInChI=1S/C19H17F4N5O2.C19H15F4N5O2.2CH4/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;2*1H4/b2*3-2+;;
InChIKeyMWGLCQHFROOOJR-NZKNCYRBSA-N
MW876.81 g/mol
LogP6.32
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;methane

(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;methane (PubChem CID 159689800) has the molecular formula C40H40F8N10O4 and a molecular weight of 876.81 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;methane.

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;methane
PubChem CID159689800
Molecular FormulaC40H40F8N10O4
Molecular Weight876.81 g/mol
Exact Mass876.31
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;methane
SMILESC.C.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
InChIInChI=1S/C19H17F4N5O2.C19H15F4N5O2.2CH4/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;2*1H4/b2*3-2+;;
InChIKeyMWGLCQHFROOOJR-NZKNCYRBSA-N
XLogP6.32
TPSA190.74 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500876.81
LogP ≤ 56.32
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;methane with MolForge

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Related Compounds

(2E)-2-[[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]methylidene]butanoic acid
CID 137422309
4-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]but-3-yn-2-ol
CID 71621943
2-(2,4-difluorophenyl)-1,1-difluoro-1-(5-iodo-2-pyridinyl)-3-(tetrazol-1-yl)propan-2-ol
CID 134572212
1-[5-(2-chloropyrimidin-5-yl)-2-pyridinyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol
CID 71478182
1-[5-[5-(difluoromethyl)thiophen-2-yl]-2-pyridinyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol
CID 71477609
2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[5-[5-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]propan-2-ol
CID 71476550
2-(2,4-difluorophenyl)-1-[5-[(E)-3-ethoxyprop-1-enyl]-2-pyridinyl]-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol;2-(2,4-difluorophenyl)-1-[5-(3-ethoxypropyl)-2-pyridinyl]-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol
CID 160926030
2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-(3-propan-2-yloxypropyl)-2-pyridinyl]-3-(tetrazol-1-yl)propan-2-ol
CID 71143730
2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-(3-hydroxypropyl)-2-pyridinyl]-3-(tetrazol-1-yl)propan-2-ol
CID 71143741
2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[5-(2,2,2-trifluoroethylsulfanyl)-2-pyridinyl]propan-2-ol
CID 71475733
1-[5-[4-[4-[6-[(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]-2-pyridinyl]-2-methylpropan-1-ol
CID 137407118
2-(2,4-difluorophenyl)-1-[5-[2-(2,6-difluorophenyl)ethynyl]-2-pyridinyl]-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol
CID 71622627

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;methane?
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;methane (CID 159689800) 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;methane.
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;methane?
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;methane is C.C.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;methane?
The InChIKey is MWGLCQHFROOOJR-NZKNCYRBSA-N. The full InChI is InChI=1S/C19H17F4N5O2.C19H15F4N5O2.2CH4/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;2*1H4/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;methane?
(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;methane has a molecular weight of 876.81 g/mol, XLogP of 6.32, 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;methane is sourced from PubChem (CID 159689800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).