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

C25H26F2N8O — CID 44609021

IUPAC2-[4-[[2,6-difluoro-4-[6-(2-methyltetrazol-5-yl)-3-pyridinyl]phenoxy]methyl]piperidin-1-yl]-5-ethylpyrimidine
SMILESCCc1cnc(N2CCC(COc3c(F)cc(-c4ccc(-c5nnn(C)n5)nc4)cc3F)CC2)nc1
InChIInChI=1S/C25H26F2N8O/c1-3-16-12-29-25(30-13-16)35-8-6-17(7-9-35)15-36-23-20(26)10-19(11-21(23)27)18-4-5-22(28-14-18)24-31-33-34(2)32-24/h4-5,10-14,17H,3,6-9,15H2,1-2H3
InChIKeyICFYAPDNIUOQGA-UHFFFAOYSA-N
MW492.53 g/mol
LogP3.87
Rot. Bonds7

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

2-[4-[[2,6-difluoro-4-[6-(2-methyltetrazol-5-yl)-3-pyridinyl]phenoxy]methyl]piperidin-1-yl]-5-ethylpyrimidine (PubChem CID 44609021) has the molecular formula C25H26F2N8O and a molecular weight of 492.53 g/mol. Its IUPAC name is 2-[4-[[2,6-difluoro-4-[6-(2-methyltetrazol-5-yl)-3-pyridinyl]phenoxy]methyl]piperidin-1-yl]-5-ethylpyrimidine.

Molecular Properties

Compound Name2-[4-[[2,6-difluoro-4-[6-(2-methyltetrazol-5-yl)-3-pyridinyl]phenoxy]methyl]piperidin-1-yl]-5-ethylpyrimidine
PubChem CID44609021
Molecular FormulaC25H26F2N8O
Molecular Weight492.53 g/mol
Exact Mass492.22
IUPAC Name2-[4-[[2,6-difluoro-4-[6-(2-methyltetrazol-5-yl)-3-pyridinyl]phenoxy]methyl]piperidin-1-yl]-5-ethylpyrimidine
SMILESCCc1cnc(N2CCC(COc3c(F)cc(-c4ccc(-c5nnn(C)n5)nc4)cc3F)CC2)nc1
InChIInChI=1S/C25H26F2N8O/c1-3-16-12-29-25(30-13-16)35-8-6-17(7-9-35)15-36-23-20(26)10-19(11-21(23)27)18-4-5-22(28-14-18)24-31-33-34(2)32-24/h4-5,10-14,17H,3,6-9,15H2,1-2H3
InChIKeyICFYAPDNIUOQGA-UHFFFAOYSA-N
XLogP3.87
TPSA94.74 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.53
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2,6-difluoro-4-[6-(2-methyltetrazol-5-yl)-3-pyridinyl]phenoxy]methyl]piperidin-1-yl]-5-ethylpyrimidine?
The IUPAC name of 2-[4-[[2,6-difluoro-4-[6-(2-methyltetrazol-5-yl)-3-pyridinyl]phenoxy]methyl]piperidin-1-yl]-5-ethylpyrimidine (CID 44609021) is 2-[4-[[2,6-difluoro-4-[6-(2-methyltetrazol-5-yl)-3-pyridinyl]phenoxy]methyl]piperidin-1-yl]-5-ethylpyrimidine.
What is the SMILES notation for 2-[4-[[2,6-difluoro-4-[6-(2-methyltetrazol-5-yl)-3-pyridinyl]phenoxy]methyl]piperidin-1-yl]-5-ethylpyrimidine?
The canonical SMILES for 2-[4-[[2,6-difluoro-4-[6-(2-methyltetrazol-5-yl)-3-pyridinyl]phenoxy]methyl]piperidin-1-yl]-5-ethylpyrimidine is CCc1cnc(N2CCC(COc3c(F)cc(-c4ccc(-c5nnn(C)n5)nc4)cc3F)CC2)nc1.
What is the InChIKey of 2-[4-[[2,6-difluoro-4-[6-(2-methyltetrazol-5-yl)-3-pyridinyl]phenoxy]methyl]piperidin-1-yl]-5-ethylpyrimidine?
The InChIKey is ICFYAPDNIUOQGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F2N8O/c1-3-16-12-29-25(30-13-16)35-8-6-17(7-9-35)15-36-23-20(26)10-19(11-21(23)27)18-4-5-22(28-14-18)24-31-33-34(2)32-24/h4-5,10-14,17H,3,6-9,15H2,1-2H3.
What are the key properties of 2-[4-[[2,6-difluoro-4-[6-(2-methyltetrazol-5-yl)-3-pyridinyl]phenoxy]methyl]piperidin-1-yl]-5-ethylpyrimidine?
2-[4-[[2,6-difluoro-4-[6-(2-methyltetrazol-5-yl)-3-pyridinyl]phenoxy]methyl]piperidin-1-yl]-5-ethylpyrimidine has a molecular weight of 492.53 g/mol, XLogP of 3.87, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2,6-difluoro-4-[6-(2-methyltetrazol-5-yl)-3-pyridinyl]phenoxy]methyl]piperidin-1-yl]-5-ethylpyrimidine is sourced from PubChem (CID 44609021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).