3-[2,6-difluoro-4-[(2R)-2-methylpyrrolidin-1-yl]phenyl]-2,6-bis(phenylmethoxy)pyridine

C30H28F2N2O2 — CID 168874490

IUPAC3-[2,6-difluoro-4-[(2R)-2-methylpyrrolidin-1-yl]phenyl]-2,6-bis(phenylmethoxy)pyridine
SMILESC[C@@H]1CCCN1c1cc(F)c(-c2ccc(OCc3ccccc3)nc2OCc2ccccc2)c(F)c1
InChIInChI=1S/C30H28F2N2O2/c1-21-9-8-16-34(21)24-17-26(31)29(27(32)18-24)25-14-15-28(35-19-22-10-4-2-5-11-22)33-30(25)36-20-23-12-6-3-7-13-23/h2-7,10-15,17-18,21H,8-9,16,19-20H2,1H3/t21-/m1/s1
InChIKeyYPMCKSBVMKGXPY-OAQYLSRUSA-N
MW486.56 g/mol
LogP7.17
Rot. Bonds8

About 3-[2,6-difluoro-4-[(2R)-2-methylpyrrolidin-1-yl]phenyl]-2,6-bis(phenylmethoxy)pyridine

3-[2,6-difluoro-4-[(2R)-2-methylpyrrolidin-1-yl]phenyl]-2,6-bis(phenylmethoxy)pyridine (PubChem CID 168874490) has the molecular formula C30H28F2N2O2 and a molecular weight of 486.56 g/mol. Its IUPAC name is 3-[2,6-difluoro-4-[(2R)-2-methylpyrrolidin-1-yl]phenyl]-2,6-bis(phenylmethoxy)pyridine.

Molecular Properties

Compound Name3-[2,6-difluoro-4-[(2R)-2-methylpyrrolidin-1-yl]phenyl]-2,6-bis(phenylmethoxy)pyridine
PubChem CID168874490
Molecular FormulaC30H28F2N2O2
Molecular Weight486.56 g/mol
Exact Mass486.21
IUPAC Name3-[2,6-difluoro-4-[(2R)-2-methylpyrrolidin-1-yl]phenyl]-2,6-bis(phenylmethoxy)pyridine
SMILESC[C@@H]1CCCN1c1cc(F)c(-c2ccc(OCc3ccccc3)nc2OCc2ccccc2)c(F)c1
InChIInChI=1S/C30H28F2N2O2/c1-21-9-8-16-34(21)24-17-26(31)29(27(32)18-24)25-14-15-28(35-19-22-10-4-2-5-11-22)33-30(25)36-20-23-12-6-3-7-13-23/h2-7,10-15,17-18,21H,8-9,16,19-20H2,1H3/t21-/m1/s1
InChIKeyYPMCKSBVMKGXPY-OAQYLSRUSA-N
XLogP7.17
TPSA34.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.56
LogP ≤ 57.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-3,5-difluoroaniline
CID 168874664
3-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-3,5-difluoro-N-methylanilino]cyclobutane-1-carboxylic acid
CID 171586591
[1-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-3-methylphenyl]piperidin-4-yl]methanol
CID 166113291
tert-butyl 4-[3-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-3,5-difluoroanilino]cyclobutyl]piperazine-1-carboxylate
CID 170185726
1-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]phenyl]piperidin-4-one
CID 170007907
[(2R,4R)-1-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]-2-methylpiperidin-4-yl]-methylcarbamic acid
CID 170313754
4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-2-fluorobenzoic acid
CID 175422727
1-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]phenyl]piperazine
CID 171491745
[(3R)-1-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]pyrrolidin-3-yl]methanol
CID 170629428
1-[1-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-2-fluorophenyl]piperidin-4-yl]ethyl acetate
CID 168873319
1-[(4R)-1-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-2-fluorophenyl]-3,3-difluoropiperidin-4-yl]-4-methylpiperazine
CID 176932326
2,6-bis(phenylmethoxy)-3-(4-pyrrol-1-ylphenyl)pyridine
CID 175543369

Frequently Asked Questions

What is the IUPAC name of 3-[2,6-difluoro-4-[(2R)-2-methylpyrrolidin-1-yl]phenyl]-2,6-bis(phenylmethoxy)pyridine?
The IUPAC name of 3-[2,6-difluoro-4-[(2R)-2-methylpyrrolidin-1-yl]phenyl]-2,6-bis(phenylmethoxy)pyridine (CID 168874490) is 3-[2,6-difluoro-4-[(2R)-2-methylpyrrolidin-1-yl]phenyl]-2,6-bis(phenylmethoxy)pyridine.
What is the SMILES notation for 3-[2,6-difluoro-4-[(2R)-2-methylpyrrolidin-1-yl]phenyl]-2,6-bis(phenylmethoxy)pyridine?
The canonical SMILES for 3-[2,6-difluoro-4-[(2R)-2-methylpyrrolidin-1-yl]phenyl]-2,6-bis(phenylmethoxy)pyridine is C[C@@H]1CCCN1c1cc(F)c(-c2ccc(OCc3ccccc3)nc2OCc2ccccc2)c(F)c1.
What is the InChIKey of 3-[2,6-difluoro-4-[(2R)-2-methylpyrrolidin-1-yl]phenyl]-2,6-bis(phenylmethoxy)pyridine?
The InChIKey is YPMCKSBVMKGXPY-OAQYLSRUSA-N. The full InChI is InChI=1S/C30H28F2N2O2/c1-21-9-8-16-34(21)24-17-26(31)29(27(32)18-24)25-14-15-28(35-19-22-10-4-2-5-11-22)33-30(25)36-20-23-12-6-3-7-13-23/h2-7,10-15,17-18,21H,8-9,16,19-20H2,1H3/t21-/m1/s1.
What are the key properties of 3-[2,6-difluoro-4-[(2R)-2-methylpyrrolidin-1-yl]phenyl]-2,6-bis(phenylmethoxy)pyridine?
3-[2,6-difluoro-4-[(2R)-2-methylpyrrolidin-1-yl]phenyl]-2,6-bis(phenylmethoxy)pyridine has a molecular weight of 486.56 g/mol, XLogP of 7.17, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,6-difluoro-4-[(2R)-2-methylpyrrolidin-1-yl]phenyl]-2,6-bis(phenylmethoxy)pyridine is sourced from PubChem (CID 168874490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).