4-[6-[2-(2,4-difluorophenyl)-3-(2,5-dihydrotetrazol-1-yl)-1,1-difluoro-2-methoxypropyl]-3-pyridinyl]but-3-en-2-one

C20H19F4N5O2 — CID 123514291

IUPAC4-[6-[2-(2,4-difluorophenyl)-3-(2,5-dihydrotetrazol-1-yl)-1,1-difluoro-2-methoxypropyl]-3-pyridinyl]but-3-en-2-one
SMILESCOC(CN1CN=NN1)(c1ccc(F)cc1F)C(F)(F)c1ccc(C=CC(C)=O)cn1
InChIInChI=1S/C20H19F4N5O2/c1-13(30)3-4-14-5-8-18(25-10-14)20(23,24)19(31-2,11-29-12-26-27-28-29)16-7-6-15(21)9-17(16)22/h3-10H,11-12H2,1-2H3,(H,26,28)
InChIKeyNQLQVMSXVJFSPM-UHFFFAOYSA-N
MW437.40 g/mol
LogP3.74
Rot. Bonds8

About 4-[6-[2-(2,4-difluorophenyl)-3-(2,5-dihydrotetrazol-1-yl)-1,1-difluoro-2-methoxypropyl]-3-pyridinyl]but-3-en-2-one

4-[6-[2-(2,4-difluorophenyl)-3-(2,5-dihydrotetrazol-1-yl)-1,1-difluoro-2-methoxypropyl]-3-pyridinyl]but-3-en-2-one (PubChem CID 123514291) has the molecular formula C20H19F4N5O2 and a molecular weight of 437.40 g/mol. Its IUPAC name is 4-[6-[2-(2,4-difluorophenyl)-3-(2,5-dihydrotetrazol-1-yl)-1,1-difluoro-2-methoxypropyl]-3-pyridinyl]but-3-en-2-one.

Molecular Properties

Compound Name4-[6-[2-(2,4-difluorophenyl)-3-(2,5-dihydrotetrazol-1-yl)-1,1-difluoro-2-methoxypropyl]-3-pyridinyl]but-3-en-2-one
PubChem CID123514291
Molecular FormulaC20H19F4N5O2
Molecular Weight437.40 g/mol
Exact Mass437.15
IUPAC Name4-[6-[2-(2,4-difluorophenyl)-3-(2,5-dihydrotetrazol-1-yl)-1,1-difluoro-2-methoxypropyl]-3-pyridinyl]but-3-en-2-one
SMILESCOC(CN1CN=NN1)(c1ccc(F)cc1F)C(F)(F)c1ccc(C=CC(C)=O)cn1
InChIInChI=1S/C20H19F4N5O2/c1-13(30)3-4-14-5-8-18(25-10-14)20(23,24)19(31-2,11-29-12-26-27-28-29)16-7-6-15(21)9-17(16)22/h3-10H,11-12H2,1-2H3,(H,26,28)
InChIKeyNQLQVMSXVJFSPM-UHFFFAOYSA-N
XLogP3.74
TPSA79.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.40
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[5-(5-chloropyrimidin-2-yl)oxy-2-pyridinyl]-2-(2,4-difluorophenyl)-3-(2,5-dihydrotetrazol-1-yl)-1,1-difluoropropan-2-ol
CID 123978845
(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
4-[6-(trifluoromethyl)-3-pyridinyl]but-3-en-2-one
CID 67393365
2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-[(Z)-3-methoxyprop-1-enyl]-2-pyridinyl]-3-(3-methyl-2H-tetrazol-1-yl)propan-2-ol
CID 137428764
(2E)-2-[[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]methylidene]butanoic acid
CID 137422309
(E)-4-(6-methoxy-3-pyridinyl)but-3-en-2-one
CID 90890451
3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid
CID 2783389
5-(2,4-difluorophenyl)-6,6-difluoro-1-imino-5-methoxy-6-[5-[4-(trifluoromethoxy)cyclohexen-1-yl]-2-pyridinyl]hex-2-en-3-amine
CID 162564750
(2R)-3-amino-2-(2,4-difluorophenyl)-1,1-difluoro-1-(5-methyl-2-pyridinyl)propan-2-ol
CID 118397061
2-[2-(2,4-difluorophenyl)-1,1-difluoro-2-methoxy-3-(1,2,4-triazol-1-yl)propyl]sulfonylethyl acetate
CID 19593122
3-(6-tert-butyl-3-pyridinyl)prop-2-enoic acid
CID 53416025
4-[[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(5-sulfanyl-2,5-dihydrotetrazol-1-yl)propyl]-3-pyridinyl]oxy]benzonitrile
CID 123542030

Frequently Asked Questions

What is the IUPAC name of 4-[6-[2-(2,4-difluorophenyl)-3-(2,5-dihydrotetrazol-1-yl)-1,1-difluoro-2-methoxypropyl]-3-pyridinyl]but-3-en-2-one?
The IUPAC name of 4-[6-[2-(2,4-difluorophenyl)-3-(2,5-dihydrotetrazol-1-yl)-1,1-difluoro-2-methoxypropyl]-3-pyridinyl]but-3-en-2-one (CID 123514291) is 4-[6-[2-(2,4-difluorophenyl)-3-(2,5-dihydrotetrazol-1-yl)-1,1-difluoro-2-methoxypropyl]-3-pyridinyl]but-3-en-2-one.
What is the SMILES notation for 4-[6-[2-(2,4-difluorophenyl)-3-(2,5-dihydrotetrazol-1-yl)-1,1-difluoro-2-methoxypropyl]-3-pyridinyl]but-3-en-2-one?
The canonical SMILES for 4-[6-[2-(2,4-difluorophenyl)-3-(2,5-dihydrotetrazol-1-yl)-1,1-difluoro-2-methoxypropyl]-3-pyridinyl]but-3-en-2-one is COC(CN1CN=NN1)(c1ccc(F)cc1F)C(F)(F)c1ccc(C=CC(C)=O)cn1.
What is the InChIKey of 4-[6-[2-(2,4-difluorophenyl)-3-(2,5-dihydrotetrazol-1-yl)-1,1-difluoro-2-methoxypropyl]-3-pyridinyl]but-3-en-2-one?
The InChIKey is NQLQVMSXVJFSPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F4N5O2/c1-13(30)3-4-14-5-8-18(25-10-14)20(23,24)19(31-2,11-29-12-26-27-28-29)16-7-6-15(21)9-17(16)22/h3-10H,11-12H2,1-2H3,(H,26,28).
What are the key properties of 4-[6-[2-(2,4-difluorophenyl)-3-(2,5-dihydrotetrazol-1-yl)-1,1-difluoro-2-methoxypropyl]-3-pyridinyl]but-3-en-2-one?
4-[6-[2-(2,4-difluorophenyl)-3-(2,5-dihydrotetrazol-1-yl)-1,1-difluoro-2-methoxypropyl]-3-pyridinyl]but-3-en-2-one has a molecular weight of 437.40 g/mol, XLogP of 3.74, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[2-(2,4-difluorophenyl)-3-(2,5-dihydrotetrazol-1-yl)-1,1-difluoro-2-methoxypropyl]-3-pyridinyl]but-3-en-2-one is sourced from PubChem (CID 123514291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).