2-[4-[[2,6-difluoro-4-[4-(1H-pyrazol-5-yl)phenyl]phenoxy]methyl]piperidin-1-yl]-5-ethylpyrimidine

C27H27F2N5O — CID 44609178

IUPAC2-[4-[[2,6-difluoro-4-[4-(1H-pyrazol-5-yl)phenyl]phenoxy]methyl]piperidin-1-yl]-5-ethylpyrimidine
SMILESCCc1cnc(N2CCC(COc3c(F)cc(-c4ccc(-c5ccn[nH]5)cc4)cc3F)CC2)nc1
InChIInChI=1S/C27H27F2N5O/c1-2-18-15-30-27(31-16-18)34-11-8-19(9-12-34)17-35-26-23(28)13-22(14-24(26)29)20-3-5-21(6-4-20)25-7-10-32-33-25/h3-7,10,13-16,19H,2,8-9,11-12,17H2,1H3,(H,32,33)
InChIKeyIQHJIFSCEATHKW-UHFFFAOYSA-N
MW475.54 g/mol
LogP5.67
Rot. Bonds7

About 2-[4-[[2,6-difluoro-4-[4-(1H-pyrazol-5-yl)phenyl]phenoxy]methyl]piperidin-1-yl]-5-ethylpyrimidine

2-[4-[[2,6-difluoro-4-[4-(1H-pyrazol-5-yl)phenyl]phenoxy]methyl]piperidin-1-yl]-5-ethylpyrimidine (PubChem CID 44609178) has the molecular formula C27H27F2N5O and a molecular weight of 475.54 g/mol. Its IUPAC name is 2-[4-[[2,6-difluoro-4-[4-(1H-pyrazol-5-yl)phenyl]phenoxy]methyl]piperidin-1-yl]-5-ethylpyrimidine.

Molecular Properties

Compound Name2-[4-[[2,6-difluoro-4-[4-(1H-pyrazol-5-yl)phenyl]phenoxy]methyl]piperidin-1-yl]-5-ethylpyrimidine
PubChem CID44609178
Molecular FormulaC27H27F2N5O
Molecular Weight475.54 g/mol
Exact Mass475.22
IUPAC Name2-[4-[[2,6-difluoro-4-[4-(1H-pyrazol-5-yl)phenyl]phenoxy]methyl]piperidin-1-yl]-5-ethylpyrimidine
SMILESCCc1cnc(N2CCC(COc3c(F)cc(-c4ccc(-c5ccn[nH]5)cc4)cc3F)CC2)nc1
InChIInChI=1S/C27H27F2N5O/c1-2-18-15-30-27(31-16-18)34-11-8-19(9-12-34)17-35-26-23(28)13-22(14-24(26)29)20-3-5-21(6-4-20)25-7-10-32-33-25/h3-7,10,13-16,19H,2,8-9,11-12,17H2,1H3,(H,32,33)
InChIKeyIQHJIFSCEATHKW-UHFFFAOYSA-N
XLogP5.67
TPSA66.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.54
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[4-(4,6-dimethylpyrimidin-5-yl)-3-methylphenoxy]-1H-pyrazolo[4,3-c]pyridine
CID 74223726
Pyrazolo[1,5-b]pyridazine deriv. 69
CID 6539411
Pyrazolo[1,5-b]pyridazine deriv. 70
CID 6539412
2-(4-(2-(1H-imidazol-1-yl)ethoxy)phenyl)-4-(3-(pyridin-2-yl)-1H-pyrazol-4-yl)pyridine
CID 10294883
Pyrazole, 16
CID 11567059
Pyrazolo[1,5-b]pyridazine deriv. 40
CID 6539382
Pyrazolo[1,5-b]pyridazine deriv. 41
CID 6539383
N-(4-methoxyphenyl)-4-[3-(pyridin-3-yl)-1H-pyrazol-4-yl]pyrimidin-2-amine
CID 137551961
4-[2-(4-methoxyphenyl)pyrazolo[1,5-b]pyridazin-3-yl]-N-phenylpyrimidin-2-amine
CID 6539410
N-butyl-4-[7-(2-fluoroethoxy)-2-(4-fluorophenyl)pyrazolo[1,5-a]pyridin-3-yl]pyrimidin-2-amine
CID 10159318
7-cyclohexyl-6-[4-(4-pyridylmethoxy)phenyl]-3-(1H-tetrazol-5-yl)pyrazolo[1,5-a]pyrimidine
CID 15958078
6-[4-[4-[2-(1-methyl-1H-pyrazol-5-yl)ethoxy]phenyl]piperidin-1-yl]-3-(trifluoromethyl)[1,2,4]triazolo[4,3-b]pyridazine
CID 42635876

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2,6-difluoro-4-[4-(1H-pyrazol-5-yl)phenyl]phenoxy]methyl]piperidin-1-yl]-5-ethylpyrimidine?
The IUPAC name of 2-[4-[[2,6-difluoro-4-[4-(1H-pyrazol-5-yl)phenyl]phenoxy]methyl]piperidin-1-yl]-5-ethylpyrimidine (CID 44609178) is 2-[4-[[2,6-difluoro-4-[4-(1H-pyrazol-5-yl)phenyl]phenoxy]methyl]piperidin-1-yl]-5-ethylpyrimidine.
What is the SMILES notation for 2-[4-[[2,6-difluoro-4-[4-(1H-pyrazol-5-yl)phenyl]phenoxy]methyl]piperidin-1-yl]-5-ethylpyrimidine?
The canonical SMILES for 2-[4-[[2,6-difluoro-4-[4-(1H-pyrazol-5-yl)phenyl]phenoxy]methyl]piperidin-1-yl]-5-ethylpyrimidine is CCc1cnc(N2CCC(COc3c(F)cc(-c4ccc(-c5ccn[nH]5)cc4)cc3F)CC2)nc1.
What is the InChIKey of 2-[4-[[2,6-difluoro-4-[4-(1H-pyrazol-5-yl)phenyl]phenoxy]methyl]piperidin-1-yl]-5-ethylpyrimidine?
The InChIKey is IQHJIFSCEATHKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F2N5O/c1-2-18-15-30-27(31-16-18)34-11-8-19(9-12-34)17-35-26-23(28)13-22(14-24(26)29)20-3-5-21(6-4-20)25-7-10-32-33-25/h3-7,10,13-16,19H,2,8-9,11-12,17H2,1H3,(H,32,33).
What are the key properties of 2-[4-[[2,6-difluoro-4-[4-(1H-pyrazol-5-yl)phenyl]phenoxy]methyl]piperidin-1-yl]-5-ethylpyrimidine?
2-[4-[[2,6-difluoro-4-[4-(1H-pyrazol-5-yl)phenyl]phenoxy]methyl]piperidin-1-yl]-5-ethylpyrimidine has a molecular weight of 475.54 g/mol, XLogP of 5.67, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2,6-difluoro-4-[4-(1H-pyrazol-5-yl)phenyl]phenoxy]methyl]piperidin-1-yl]-5-ethylpyrimidine is sourced from PubChem (CID 44609178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).