2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-[(E)-3-hydroxyprop-1-enyl]-2-pyridinyl]-3-(tetrazol-1-yl)propan-2-ol;ethyl (E)-3-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]prop-2-enoate;methane

C40H40F8N10O5 — CID 157373785

IUPAC2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-[(E)-3-hydroxyprop-1-enyl]-2-pyridinyl]-3-(tetrazol-1-yl)propan-2-ol;ethyl (E)-3-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]prop-2-enoate;methane
SMILESC.C.CCOC(=O)/C=C/c1ccc(C(F)(F)C(O)(Cn2cnnn2)c2ccc(F)cc2F)nc1.OC/C=C/c1ccc(C(F)(F)C(O)(Cn2cnnn2)c2ccc(F)cc2F)nc1
InChIInChI=1S/C20H17F4N5O3.C18H15F4N5O2.2CH4/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;19-13-4-5-14(15(20)8-13)17(29,10-27-11-24-25-26-27)18(21,22)16-6-3-12(9-23-16)2-1-7-28;;/h3-10,12,31H,2,11H2,1H3;1-6,8-9,11,28-29H,7,10H2;2*1H4/b8-4+;2-1+;;
InChIKeyBKBPMLXLQOXERO-SPIXXLNZSA-N
MW892.81 g/mol
LogP5.91
Rot. Bonds15

About 2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-[(E)-3-hydroxyprop-1-enyl]-2-pyridinyl]-3-(tetrazol-1-yl)propan-2-ol;ethyl (E)-3-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]prop-2-enoate;methane

2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-[(E)-3-hydroxyprop-1-enyl]-2-pyridinyl]-3-(tetrazol-1-yl)propan-2-ol;ethyl (E)-3-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]prop-2-enoate;methane (PubChem CID 157373785) has the molecular formula C40H40F8N10O5 and a molecular weight of 892.81 g/mol. Its IUPAC name is 2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-[(E)-3-hydroxyprop-1-enyl]-2-pyridinyl]-3-(tetrazol-1-yl)propan-2-ol;ethyl (E)-3-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]prop-2-enoate;methane.

Molecular Properties

Compound Name2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-[(E)-3-hydroxyprop-1-enyl]-2-pyridinyl]-3-(tetrazol-1-yl)propan-2-ol;ethyl (E)-3-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]prop-2-enoate;methane
PubChem CID157373785
Molecular FormulaC40H40F8N10O5
Molecular Weight892.81 g/mol
Exact Mass892.31
IUPAC Name2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-[(E)-3-hydroxyprop-1-enyl]-2-pyridinyl]-3-(tetrazol-1-yl)propan-2-ol;ethyl (E)-3-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]prop-2-enoate;methane
SMILESC.C.CCOC(=O)/C=C/c1ccc(C(F)(F)C(O)(Cn2cnnn2)c2ccc(F)cc2F)nc1.OC/C=C/c1ccc(C(F)(F)C(O)(Cn2cnnn2)c2ccc(F)cc2F)nc1
InChIInChI=1S/C20H17F4N5O3.C18H15F4N5O2.2CH4/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;19-13-4-5-14(15(20)8-13)17(29,10-27-11-24-25-26-27)18(21,22)16-6-3-12(9-23-16)2-1-7-28;;/h3-10,12,31H,2,11H2,1H3;1-6,8-9,11,28-29H,7,10H2;2*1H4/b8-4+;2-1+;;
InChIKeyBKBPMLXLQOXERO-SPIXXLNZSA-N
XLogP5.91
TPSA199.97 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds15
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500892.81
LogP ≤ 55.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-[(E)-3-hydroxyprop-1-enyl]-2-pyridinyl]-3-(tetrazol-1-yl)propan-2-ol;ethyl (E)-3-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]prop-2-enoate;methane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-2-(2,4-Difluorophenyl)-1,1-difluoro-1-(5-(3-isopropoxyprop-1-en-1-yl)pyridin-2-yl)-3-(1H-tetrazol-1-yl)propan-2-ol
CID 71143696
(2,4-Difluorophenyl)-1-(5-(3-ethoxypropyl)pyridin-2-yl)-1,1-difluoro-3-(1H-tetrazol-1-yl)propan-2-ol
CID 71143723
2-(2,4-Difluorophenyl)-1,1-difluoro-1-[5-(6-fluoropyridin-3-yl)pyridin-2-yl]-3-(tetrazol-1-yl)propan-2-ol
CID 71143726
(E)-Ethyl 3-(6-(2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(1H-tetrazol-1-yl)propyl)pyridin-3-yl)acrylate
CID 71164844
(E)-2-(2,4-Difluorophenyl)-1,1-difluoro-3-(1H-tetrazol-1-yl)-1-(5-(3-(2,2,2-trifluoroethoxy)prop-1-enyl)pyridin-2-yl) propan-2-ol
CID 71476986
2,6-Bis(2,4-difluorophenyl)-7-pyridin-2-yl-3-pyridin-4-yl-1,5-bis(1,2,4-triazol-1-yl)octane-2,6-diol
CID 57065027
2-(2,4-difluorophenyl)-1-[5-[(Z)-3-ethoxyprop-1-enyl]pyridin-2-yl]-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol
CID 71143685
2-(2,4-Difluorophenyl)-1-[5-(3-ethoxyprop-1-enyl)-2-pyridinyl]-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol
CID 71143688
4-(6-(2-(2,4-Difluorophenyl)-1,1-difluoro-2-hydroxy-3-(1H-tetrazol-1-yl)propyl)pyridin-3-yl)butan-2-ol
CID 71143690
(E)-2-(2,4-difluorophenyl)-1,1-difluoro-1-(5-(3-methoxyprop-1-en-1-yl)pyridin-2-yl)-3-(1H-tetrazol-1-yl)propan-2-ol
CID 71143692
2-(2,4-Difluorophenyl)-1,1-difluoro-1-[5-(3-methoxyprop-1-enyl)-2-pyridinyl]-3-(tetrazol-1-yl)propan-2-ol
CID 71143694
2-(2,4-Difluorophenyl)-1,1-difluoro-1-[5-(3-propan-2-yloxyprop-1-enyl)-2-pyridinyl]-3-(tetrazol-1-yl)propan-2-ol
CID 71143698

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-[(E)-3-hydroxyprop-1-enyl]-2-pyridinyl]-3-(tetrazol-1-yl)propan-2-ol;ethyl (E)-3-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]prop-2-enoate;methane?
The IUPAC name of 2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-[(E)-3-hydroxyprop-1-enyl]-2-pyridinyl]-3-(tetrazol-1-yl)propan-2-ol;ethyl (E)-3-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]prop-2-enoate;methane (CID 157373785) is 2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-[(E)-3-hydroxyprop-1-enyl]-2-pyridinyl]-3-(tetrazol-1-yl)propan-2-ol;ethyl (E)-3-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]prop-2-enoate;methane.
What is the SMILES notation for 2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-[(E)-3-hydroxyprop-1-enyl]-2-pyridinyl]-3-(tetrazol-1-yl)propan-2-ol;ethyl (E)-3-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]prop-2-enoate;methane?
The canonical SMILES for 2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-[(E)-3-hydroxyprop-1-enyl]-2-pyridinyl]-3-(tetrazol-1-yl)propan-2-ol;ethyl (E)-3-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]prop-2-enoate;methane is C.C.CCOC(=O)/C=C/c1ccc(C(F)(F)C(O)(Cn2cnnn2)c2ccc(F)cc2F)nc1.OC/C=C/c1ccc(C(F)(F)C(O)(Cn2cnnn2)c2ccc(F)cc2F)nc1.
What is the InChIKey of 2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-[(E)-3-hydroxyprop-1-enyl]-2-pyridinyl]-3-(tetrazol-1-yl)propan-2-ol;ethyl (E)-3-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]prop-2-enoate;methane?
The InChIKey is BKBPMLXLQOXERO-SPIXXLNZSA-N. The full InChI is InChI=1S/C20H17F4N5O3.C18H15F4N5O2.2CH4/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;19-13-4-5-14(15(20)8-13)17(29,10-27-11-24-25-26-27)18(21,22)16-6-3-12(9-23-16)2-1-7-28;;/h3-10,12,31H,2,11H2,1H3;1-6,8-9,11,28-29H,7,10H2;2*1H4/b8-4+;2-1+;;.
What are the key properties of 2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-[(E)-3-hydroxyprop-1-enyl]-2-pyridinyl]-3-(tetrazol-1-yl)propan-2-ol;ethyl (E)-3-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]prop-2-enoate;methane?
2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-[(E)-3-hydroxyprop-1-enyl]-2-pyridinyl]-3-(tetrazol-1-yl)propan-2-ol;ethyl (E)-3-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]prop-2-enoate;methane has a molecular weight of 892.81 g/mol, XLogP of 5.91, 15 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-[(E)-3-hydroxyprop-1-enyl]-2-pyridinyl]-3-(tetrazol-1-yl)propan-2-ol;ethyl (E)-3-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]prop-2-enoate;methane is sourced from PubChem (CID 157373785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).