2-[(2S)-2-(2-ethyl-4-fluorophenyl)-1,1-difluoro-2-methoxy-3-(tetrazol-1-yl)propyl]-5-[4-(trifluoromethoxy)phenyl]pyridine

C25H21F6N5O2 — CID 146579597

IUPAC2-[(2S)-2-(2-ethyl-4-fluorophenyl)-1,1-difluoro-2-methoxy-3-(tetrazol-1-yl)propyl]-5-[4-(trifluoromethoxy)phenyl]pyridine
SMILESCCc1cc(F)ccc1[C@@](Cn1cnnn1)(OC)C(F)(F)c1ccc(-c2ccc(OC(F)(F)F)cc2)cn1
InChIInChI=1S/C25H21F6N5O2/c1-3-16-12-19(26)7-10-21(16)23(37-2,14-36-15-33-34-35-36)24(27,28)22-11-6-18(13-32-22)17-4-8-20(9-5-17)38-25(29,30)31/h4-13,15H,3,14H2,1-2H3/t23-/m1/s1
InChIKeyKWCYGFHCJIYEJQ-HSZRJFAPSA-N
MW537.46 g/mol
LogP5.67
Rot. Bonds9

About 2-[(2S)-2-(2-ethyl-4-fluorophenyl)-1,1-difluoro-2-methoxy-3-(tetrazol-1-yl)propyl]-5-[4-(trifluoromethoxy)phenyl]pyridine

2-[(2S)-2-(2-ethyl-4-fluorophenyl)-1,1-difluoro-2-methoxy-3-(tetrazol-1-yl)propyl]-5-[4-(trifluoromethoxy)phenyl]pyridine (PubChem CID 146579597) has the molecular formula C25H21F6N5O2 and a molecular weight of 537.46 g/mol. Its IUPAC name is 2-[(2S)-2-(2-ethyl-4-fluorophenyl)-1,1-difluoro-2-methoxy-3-(tetrazol-1-yl)propyl]-5-[4-(trifluoromethoxy)phenyl]pyridine.

Molecular Properties

Compound Name2-[(2S)-2-(2-ethyl-4-fluorophenyl)-1,1-difluoro-2-methoxy-3-(tetrazol-1-yl)propyl]-5-[4-(trifluoromethoxy)phenyl]pyridine
PubChem CID146579597
Molecular FormulaC25H21F6N5O2
Molecular Weight537.46 g/mol
Exact Mass537.16
IUPAC Name2-[(2S)-2-(2-ethyl-4-fluorophenyl)-1,1-difluoro-2-methoxy-3-(tetrazol-1-yl)propyl]-5-[4-(trifluoromethoxy)phenyl]pyridine
SMILESCCc1cc(F)ccc1[C@@](Cn1cnnn1)(OC)C(F)(F)c1ccc(-c2ccc(OC(F)(F)F)cc2)cn1
InChIInChI=1S/C25H21F6N5O2/c1-3-16-12-19(26)7-10-21(16)23(37-2,14-36-15-33-34-35-36)24(27,28)22-11-6-18(13-32-22)17-4-8-20(9-5-17)38-25(29,30)31/h4-13,15H,3,14H2,1-2H3/t23-/m1/s1
InChIKeyKWCYGFHCJIYEJQ-HSZRJFAPSA-N
XLogP5.67
TPSA74.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.46
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]propan-2-yl] benzenesulfonate
CID 138541269
3-methyl-1-(tetrazol-1-yl)-2-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]butan-2-ol
CID 118443718
magnesium [(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[5-[4-(2,2,2-trifluoroethoxy)phenyl]-2-pyridinyl]propan-2-yl] phosphate
CID 166653016
CID 161178848
CID 161178848
2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-(4-methoxyphenyl)pyrazin-2-yl]-3-(tetrazol-1-yl)propan-2-ol
CID 71138859
1-[5-(2-chloropyrimidin-5-yl)-2-pyridinyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol
CID 71478182
(2S)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[3-[4-(trifluoromethoxy)phenyl]-1-bicyclo[1.1.1]pentanyl]propan-2-ol
CID 171759869
1-[5-(4-ethoxyphenyl)-2-pyridinyl]-1,1-difluoro-3-(tetrazol-1-yl)propan-2-one
CID 126709747
2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[5-[5-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]propan-2-ol
CID 71476550
1,1-difluoro-2-(2-fluoro-4-iodophenyl)-1-(5-methoxy-2-pyridinyl)-3-(tetrazol-1-yl)propan-2-ol
CID 162591267
4-[4-[4-[4-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-2-methyl-1,2,4-triazol-3-one
CID 137407122
2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]pent-4-yn-2-ol
CID 89347709

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-(2-ethyl-4-fluorophenyl)-1,1-difluoro-2-methoxy-3-(tetrazol-1-yl)propyl]-5-[4-(trifluoromethoxy)phenyl]pyridine?
The IUPAC name of 2-[(2S)-2-(2-ethyl-4-fluorophenyl)-1,1-difluoro-2-methoxy-3-(tetrazol-1-yl)propyl]-5-[4-(trifluoromethoxy)phenyl]pyridine (CID 146579597) is 2-[(2S)-2-(2-ethyl-4-fluorophenyl)-1,1-difluoro-2-methoxy-3-(tetrazol-1-yl)propyl]-5-[4-(trifluoromethoxy)phenyl]pyridine.
What is the SMILES notation for 2-[(2S)-2-(2-ethyl-4-fluorophenyl)-1,1-difluoro-2-methoxy-3-(tetrazol-1-yl)propyl]-5-[4-(trifluoromethoxy)phenyl]pyridine?
The canonical SMILES for 2-[(2S)-2-(2-ethyl-4-fluorophenyl)-1,1-difluoro-2-methoxy-3-(tetrazol-1-yl)propyl]-5-[4-(trifluoromethoxy)phenyl]pyridine is CCc1cc(F)ccc1[C@@](Cn1cnnn1)(OC)C(F)(F)c1ccc(-c2ccc(OC(F)(F)F)cc2)cn1.
What is the InChIKey of 2-[(2S)-2-(2-ethyl-4-fluorophenyl)-1,1-difluoro-2-methoxy-3-(tetrazol-1-yl)propyl]-5-[4-(trifluoromethoxy)phenyl]pyridine?
The InChIKey is KWCYGFHCJIYEJQ-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H21F6N5O2/c1-3-16-12-19(26)7-10-21(16)23(37-2,14-36-15-33-34-35-36)24(27,28)22-11-6-18(13-32-22)17-4-8-20(9-5-17)38-25(29,30)31/h4-13,15H,3,14H2,1-2H3/t23-/m1/s1.
What are the key properties of 2-[(2S)-2-(2-ethyl-4-fluorophenyl)-1,1-difluoro-2-methoxy-3-(tetrazol-1-yl)propyl]-5-[4-(trifluoromethoxy)phenyl]pyridine?
2-[(2S)-2-(2-ethyl-4-fluorophenyl)-1,1-difluoro-2-methoxy-3-(tetrazol-1-yl)propyl]-5-[4-(trifluoromethoxy)phenyl]pyridine has a molecular weight of 537.46 g/mol, XLogP of 5.67, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-(2-ethyl-4-fluorophenyl)-1,1-difluoro-2-methoxy-3-(tetrazol-1-yl)propyl]-5-[4-(trifluoromethoxy)phenyl]pyridine is sourced from PubChem (CID 146579597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).