2-[4-[[2,6-difluoro-4-(2-methyl-6-methylsulfonyl-3-pyridinyl)phenoxy]methyl]piperidin-1-yl]-5-ethylpyrimidine

C25H28F2N4O3S — CID 44609177

IUPAC2-[4-[[2,6-difluoro-4-(2-methyl-6-methylsulfonyl-3-pyridinyl)phenoxy]methyl]piperidin-1-yl]-5-ethylpyrimidine
SMILESCCc1cnc(N2CCC(COc3c(F)cc(-c4ccc(S(C)(=O)=O)nc4C)cc3F)CC2)nc1
InChIInChI=1S/C25H28F2N4O3S/c1-4-17-13-28-25(29-14-17)31-9-7-18(8-10-31)15-34-24-21(26)11-19(12-22(24)27)20-5-6-23(30-16(20)2)35(3,32)33/h5-6,11-14,18H,4,7-10,15H2,1-3H3
InChIKeyOHWVQSALHOSDEU-UHFFFAOYSA-N
MW502.59 g/mol
LogP4.39
Rot. Bonds7

About 2-[4-[[2,6-difluoro-4-(2-methyl-6-methylsulfonyl-3-pyridinyl)phenoxy]methyl]piperidin-1-yl]-5-ethylpyrimidine

2-[4-[[2,6-difluoro-4-(2-methyl-6-methylsulfonyl-3-pyridinyl)phenoxy]methyl]piperidin-1-yl]-5-ethylpyrimidine (PubChem CID 44609177) has the molecular formula C25H28F2N4O3S and a molecular weight of 502.59 g/mol. Its IUPAC name is 2-[4-[[2,6-difluoro-4-(2-methyl-6-methylsulfonyl-3-pyridinyl)phenoxy]methyl]piperidin-1-yl]-5-ethylpyrimidine.

Molecular Properties

Compound Name2-[4-[[2,6-difluoro-4-(2-methyl-6-methylsulfonyl-3-pyridinyl)phenoxy]methyl]piperidin-1-yl]-5-ethylpyrimidine
PubChem CID44609177
Molecular FormulaC25H28F2N4O3S
Molecular Weight502.59 g/mol
Exact Mass502.19
IUPAC Name2-[4-[[2,6-difluoro-4-(2-methyl-6-methylsulfonyl-3-pyridinyl)phenoxy]methyl]piperidin-1-yl]-5-ethylpyrimidine
SMILESCCc1cnc(N2CCC(COc3c(F)cc(-c4ccc(S(C)(=O)=O)nc4C)cc3F)CC2)nc1
InChIInChI=1S/C25H28F2N4O3S/c1-4-17-13-28-25(29-14-17)31-9-7-18(8-10-31)15-34-24-21(26)11-19(12-22(24)27)20-5-6-23(30-16(20)2)35(3,32)33/h5-6,11-14,18H,4,7-10,15H2,1-3H3
InChIKeyOHWVQSALHOSDEU-UHFFFAOYSA-N
XLogP4.39
TPSA85.28 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.59
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2,6-difluoro-4-(2-methyl-6-methylsulfonyl-3-pyridinyl)phenoxy]methyl]piperidin-1-yl]-5-ethylpyrimidine?
The IUPAC name of 2-[4-[[2,6-difluoro-4-(2-methyl-6-methylsulfonyl-3-pyridinyl)phenoxy]methyl]piperidin-1-yl]-5-ethylpyrimidine (CID 44609177) is 2-[4-[[2,6-difluoro-4-(2-methyl-6-methylsulfonyl-3-pyridinyl)phenoxy]methyl]piperidin-1-yl]-5-ethylpyrimidine.
What is the SMILES notation for 2-[4-[[2,6-difluoro-4-(2-methyl-6-methylsulfonyl-3-pyridinyl)phenoxy]methyl]piperidin-1-yl]-5-ethylpyrimidine?
The canonical SMILES for 2-[4-[[2,6-difluoro-4-(2-methyl-6-methylsulfonyl-3-pyridinyl)phenoxy]methyl]piperidin-1-yl]-5-ethylpyrimidine is CCc1cnc(N2CCC(COc3c(F)cc(-c4ccc(S(C)(=O)=O)nc4C)cc3F)CC2)nc1.
What is the InChIKey of 2-[4-[[2,6-difluoro-4-(2-methyl-6-methylsulfonyl-3-pyridinyl)phenoxy]methyl]piperidin-1-yl]-5-ethylpyrimidine?
The InChIKey is OHWVQSALHOSDEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F2N4O3S/c1-4-17-13-28-25(29-14-17)31-9-7-18(8-10-31)15-34-24-21(26)11-19(12-22(24)27)20-5-6-23(30-16(20)2)35(3,32)33/h5-6,11-14,18H,4,7-10,15H2,1-3H3.
What are the key properties of 2-[4-[[2,6-difluoro-4-(2-methyl-6-methylsulfonyl-3-pyridinyl)phenoxy]methyl]piperidin-1-yl]-5-ethylpyrimidine?
2-[4-[[2,6-difluoro-4-(2-methyl-6-methylsulfonyl-3-pyridinyl)phenoxy]methyl]piperidin-1-yl]-5-ethylpyrimidine has a molecular weight of 502.59 g/mol, XLogP of 4.39, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2,6-difluoro-4-(2-methyl-6-methylsulfonyl-3-pyridinyl)phenoxy]methyl]piperidin-1-yl]-5-ethylpyrimidine is sourced from PubChem (CID 44609177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).