[4-(4-fluorophenyl)-2,6-di(propan-2-yl)-5-(pyridin-4-ylsulfanylmethyl)-3-pyridinyl]methanol

C24H27FN2OS — CID 20647521

IUPAC[4-(4-fluorophenyl)-2,6-di(propan-2-yl)-5-(pyridin-4-ylsulfanylmethyl)-3-pyridinyl]methanol
SMILESCC(C)c1nc(C(C)C)c(CSc2ccncc2)c(-c2ccc(F)cc2)c1CO
InChIInChI=1S/C24H27FN2OS/c1-15(2)23-20(13-28)22(17-5-7-18(25)8-6-17)21(24(27-23)16(3)4)14-29-19-9-11-26-12-10-19/h5-12,15-16,28H,13-14H2,1-4H3
InChIKeySRXNFCPLGOJJJE-UHFFFAOYSA-N
MW410.56 g/mol
LogP6.31
Rot. Bonds7

About [4-(4-fluorophenyl)-2,6-di(propan-2-yl)-5-(pyridin-4-ylsulfanylmethyl)-3-pyridinyl]methanol

[4-(4-fluorophenyl)-2,6-di(propan-2-yl)-5-(pyridin-4-ylsulfanylmethyl)-3-pyridinyl]methanol (PubChem CID 20647521) has the molecular formula C24H27FN2OS and a molecular weight of 410.56 g/mol. Its IUPAC name is [4-(4-fluorophenyl)-2,6-di(propan-2-yl)-5-(pyridin-4-ylsulfanylmethyl)-3-pyridinyl]methanol.

Molecular Properties

Compound Name[4-(4-fluorophenyl)-2,6-di(propan-2-yl)-5-(pyridin-4-ylsulfanylmethyl)-3-pyridinyl]methanol
PubChem CID20647521
Molecular FormulaC24H27FN2OS
Molecular Weight410.56 g/mol
Exact Mass410.18
IUPAC Name[4-(4-fluorophenyl)-2,6-di(propan-2-yl)-5-(pyridin-4-ylsulfanylmethyl)-3-pyridinyl]methanol
SMILESCC(C)c1nc(C(C)C)c(CSc2ccncc2)c(-c2ccc(F)cc2)c1CO
InChIInChI=1S/C24H27FN2OS/c1-15(2)23-20(13-28)22(17-5-7-18(25)8-6-17)21(24(27-23)16(3)4)14-29-19-9-11-26-12-10-19/h5-12,15-16,28H,13-14H2,1-4H3
InChIKeySRXNFCPLGOJJJE-UHFFFAOYSA-N
XLogP6.31
TPSA46.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.56
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-(4-fluorophenyl)-2,6-di(propan-2-yl)-5-(pyridin-4-ylsulfanylmethyl)-3-pyridinyl]methanol?
The IUPAC name of [4-(4-fluorophenyl)-2,6-di(propan-2-yl)-5-(pyridin-4-ylsulfanylmethyl)-3-pyridinyl]methanol (CID 20647521) is [4-(4-fluorophenyl)-2,6-di(propan-2-yl)-5-(pyridin-4-ylsulfanylmethyl)-3-pyridinyl]methanol.
What is the SMILES notation for [4-(4-fluorophenyl)-2,6-di(propan-2-yl)-5-(pyridin-4-ylsulfanylmethyl)-3-pyridinyl]methanol?
The canonical SMILES for [4-(4-fluorophenyl)-2,6-di(propan-2-yl)-5-(pyridin-4-ylsulfanylmethyl)-3-pyridinyl]methanol is CC(C)c1nc(C(C)C)c(CSc2ccncc2)c(-c2ccc(F)cc2)c1CO.
What is the InChIKey of [4-(4-fluorophenyl)-2,6-di(propan-2-yl)-5-(pyridin-4-ylsulfanylmethyl)-3-pyridinyl]methanol?
The InChIKey is SRXNFCPLGOJJJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN2OS/c1-15(2)23-20(13-28)22(17-5-7-18(25)8-6-17)21(24(27-23)16(3)4)14-29-19-9-11-26-12-10-19/h5-12,15-16,28H,13-14H2,1-4H3.
What are the key properties of [4-(4-fluorophenyl)-2,6-di(propan-2-yl)-5-(pyridin-4-ylsulfanylmethyl)-3-pyridinyl]methanol?
[4-(4-fluorophenyl)-2,6-di(propan-2-yl)-5-(pyridin-4-ylsulfanylmethyl)-3-pyridinyl]methanol has a molecular weight of 410.56 g/mol, XLogP of 6.31, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-fluorophenyl)-2,6-di(propan-2-yl)-5-(pyridin-4-ylsulfanylmethyl)-3-pyridinyl]methanol is sourced from PubChem (CID 20647521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).