2-[1-[5-[(2,5-difluorophenyl)-[[6-(trifluoromethyl)-3-pyridinyl]sulfanyl]methyl]-4-methyl-2-pyridinyl]ethenylamino]ethanol

C23H20F5N3OS — CID 89311366

IUPAC2-[1-[5-[(2,5-difluorophenyl)-[[6-(trifluoromethyl)-3-pyridinyl]sulfanyl]methyl]-4-methyl-2-pyridinyl]ethenylamino]ethanol
SMILESC=C(NCCO)c1cc(C)c(C(Sc2ccc(C(F)(F)F)nc2)c2cc(F)ccc2F)cn1
InChIInChI=1S/C23H20F5N3OS/c1-13-9-20(14(2)29-7-8-32)30-12-18(13)22(17-10-15(24)3-5-19(17)25)33-16-4-6-21(31-11-16)23(26,27)28/h3-6,9-12,22,29,32H,2,7-8H2,1H3
InChIKeySQSZEDXVCWKWBY-UHFFFAOYSA-N
MW481.49 g/mol
LogP5.52
Rot. Bonds8

About 2-[1-[5-[(2,5-difluorophenyl)-[[6-(trifluoromethyl)-3-pyridinyl]sulfanyl]methyl]-4-methyl-2-pyridinyl]ethenylamino]ethanol

2-[1-[5-[(2,5-difluorophenyl)-[[6-(trifluoromethyl)-3-pyridinyl]sulfanyl]methyl]-4-methyl-2-pyridinyl]ethenylamino]ethanol (PubChem CID 89311366) has the molecular formula C23H20F5N3OS and a molecular weight of 481.49 g/mol. Its IUPAC name is 2-[1-[5-[(2,5-difluorophenyl)-[[6-(trifluoromethyl)-3-pyridinyl]sulfanyl]methyl]-4-methyl-2-pyridinyl]ethenylamino]ethanol.

Molecular Properties

Compound Name2-[1-[5-[(2,5-difluorophenyl)-[[6-(trifluoromethyl)-3-pyridinyl]sulfanyl]methyl]-4-methyl-2-pyridinyl]ethenylamino]ethanol
PubChem CID89311366
Molecular FormulaC23H20F5N3OS
Molecular Weight481.49 g/mol
Exact Mass481.12
IUPAC Name2-[1-[5-[(2,5-difluorophenyl)-[[6-(trifluoromethyl)-3-pyridinyl]sulfanyl]methyl]-4-methyl-2-pyridinyl]ethenylamino]ethanol
SMILESC=C(NCCO)c1cc(C)c(C(Sc2ccc(C(F)(F)F)nc2)c2cc(F)ccc2F)cn1
InChIInChI=1S/C23H20F5N3OS/c1-13-9-20(14(2)29-7-8-32)30-12-18(13)22(17-10-15(24)3-5-19(17)25)33-16-4-6-21(31-11-16)23(26,27)28/h3-6,9-12,22,29,32H,2,7-8H2,1H3
InChIKeySQSZEDXVCWKWBY-UHFFFAOYSA-N
XLogP5.52
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.49
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[5-[(2,5-difluorophenyl)-[[6-(trifluoromethyl)-3-pyridinyl]sulfanyl]methyl]-4-methyl-2-pyridinyl]ethenylamino]ethanol?
The IUPAC name of 2-[1-[5-[(2,5-difluorophenyl)-[[6-(trifluoromethyl)-3-pyridinyl]sulfanyl]methyl]-4-methyl-2-pyridinyl]ethenylamino]ethanol (CID 89311366) is 2-[1-[5-[(2,5-difluorophenyl)-[[6-(trifluoromethyl)-3-pyridinyl]sulfanyl]methyl]-4-methyl-2-pyridinyl]ethenylamino]ethanol.
What is the SMILES notation for 2-[1-[5-[(2,5-difluorophenyl)-[[6-(trifluoromethyl)-3-pyridinyl]sulfanyl]methyl]-4-methyl-2-pyridinyl]ethenylamino]ethanol?
The canonical SMILES for 2-[1-[5-[(2,5-difluorophenyl)-[[6-(trifluoromethyl)-3-pyridinyl]sulfanyl]methyl]-4-methyl-2-pyridinyl]ethenylamino]ethanol is C=C(NCCO)c1cc(C)c(C(Sc2ccc(C(F)(F)F)nc2)c2cc(F)ccc2F)cn1.
What is the InChIKey of 2-[1-[5-[(2,5-difluorophenyl)-[[6-(trifluoromethyl)-3-pyridinyl]sulfanyl]methyl]-4-methyl-2-pyridinyl]ethenylamino]ethanol?
The InChIKey is SQSZEDXVCWKWBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F5N3OS/c1-13-9-20(14(2)29-7-8-32)30-12-18(13)22(17-10-15(24)3-5-19(17)25)33-16-4-6-21(31-11-16)23(26,27)28/h3-6,9-12,22,29,32H,2,7-8H2,1H3.
What are the key properties of 2-[1-[5-[(2,5-difluorophenyl)-[[6-(trifluoromethyl)-3-pyridinyl]sulfanyl]methyl]-4-methyl-2-pyridinyl]ethenylamino]ethanol?
2-[1-[5-[(2,5-difluorophenyl)-[[6-(trifluoromethyl)-3-pyridinyl]sulfanyl]methyl]-4-methyl-2-pyridinyl]ethenylamino]ethanol has a molecular weight of 481.49 g/mol, XLogP of 5.52, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[5-[(2,5-difluorophenyl)-[[6-(trifluoromethyl)-3-pyridinyl]sulfanyl]methyl]-4-methyl-2-pyridinyl]ethenylamino]ethanol is sourced from PubChem (CID 89311366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).