ethyl 3-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]prop-2-enoate

C20H17F4N5O3 — CID 78018721

IUPACethyl 3-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]prop-2-enoate
SMILESCCOC(=O)C=Cc1ccc(C(F)(F)C(O)(Cn2cnnn2)c2ccc(F)cc2F)nc1
InChIInChI=1S/C20H17F4N5O3/c1-2-32-18(30)8-4-13-3-7-17(25-10-13)20(23,24)19(31,11-29-12-26-27-28-29)15-6-5-14(21)9-16(15)22/h3-10,12,31H,2,11H2,1H3
InChIKeyOSXQTSNGAHYVDC-UHFFFAOYSA-N
MW451.38 g/mol
LogP2.60
Rot. Bonds8

About ethyl 3-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]prop-2-enoate

ethyl 3-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]prop-2-enoate (PubChem CID 78018721) has the molecular formula C20H17F4N5O3 and a molecular weight of 451.38 g/mol. Its IUPAC name is ethyl 3-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 3-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]prop-2-enoate
PubChem CID78018721
Molecular FormulaC20H17F4N5O3
Molecular Weight451.38 g/mol
Exact Mass451.13
IUPAC Nameethyl 3-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]prop-2-enoate
SMILESCCOC(=O)C=Cc1ccc(C(F)(F)C(O)(Cn2cnnn2)c2ccc(F)cc2F)nc1
InChIInChI=1S/C20H17F4N5O3/c1-2-32-18(30)8-4-13-3-7-17(25-10-13)20(23,24)19(31,11-29-12-26-27-28-29)15-6-5-14(21)9-16(15)22/h3-10,12,31H,2,11H2,1H3
InChIKeyOSXQTSNGAHYVDC-UHFFFAOYSA-N
XLogP2.60
TPSA103.02 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.38
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

Oteseconazole
CID 77050711
(R/S)-Oteseconazole
CID 53497490
2-(2,4-Difluorophenyl)-1-(2-pyridyl)-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 485886
2-(2,4-Difluorophenyl)-1,1-difluoro-1-(2-pyridyl)-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 485887
4-[6-[2-(2,4-Difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]-2-(2,2-dimethylpropyl)-1,2,4-triazol-3-one
CID 145964101
4-[6-[2-(2,4-Difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]pyridin-3-yl]benzonitrile
CID 53497480
2-(2,4-Difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[5-[4-(trifluoromethyl)phenyl]pyridin-2-yl]propan-2-ol
CID 53497481
2-(2,4-Difluorophenyl)-1,1-difluoro-1-[5-(4-fluorophenyl)pyridin-2-yl]-3-(tetrazol-1-yl)propan-2-ol
CID 53497485
1-(5-Chloropyridin-2-yl)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol
CID 71143628
2-(2,4-Difluorophenyl)-1,1-difluoro-1-pyridin-2-yl-3-(tetrazol-1-yl)propan-2-ol
CID 71143790
2-(2,4-Difluorophenyl)-1,1-difluoro-3-(1H-tetrazol-1-yl)-1-(5-(2,2,2-trifluoro ethoxy)pyridin-2-yl)propan-2-ol
CID 71475689
2-(2,4-Difluorophenyl)-1,1-difluoro-1-[5-[2-(4-fluorophenyl)ethynyl]pyridin-2-yl]-3-(tetrazol-1-yl)propan-2-ol
CID 71621650

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]prop-2-enoate?
The IUPAC name of ethyl 3-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]prop-2-enoate (CID 78018721) is ethyl 3-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]prop-2-enoate.
What is the SMILES notation for ethyl 3-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]prop-2-enoate?
The canonical SMILES for ethyl 3-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]prop-2-enoate is CCOC(=O)C=Cc1ccc(C(F)(F)C(O)(Cn2cnnn2)c2ccc(F)cc2F)nc1.
What is the InChIKey of ethyl 3-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]prop-2-enoate?
The InChIKey is OSXQTSNGAHYVDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F4N5O3/c1-2-32-18(30)8-4-13-3-7-17(25-10-13)20(23,24)19(31,11-29-12-26-27-28-29)15-6-5-14(21)9-16(15)22/h3-10,12,31H,2,11H2,1H3.
What are the key properties of ethyl 3-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]prop-2-enoate?
ethyl 3-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]prop-2-enoate has a molecular weight of 451.38 g/mol, XLogP of 2.60, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]prop-2-enoate is sourced from PubChem (CID 78018721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).