2-[4-[(4-bromo-2,6-difluorophenoxy)methyl]piperidin-1-yl]-5-[4-[5-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]-3,5-difluorophenyl]-2-pyridinyl]butan-2-yl]pyrimidine

C43H46BrF4N7O2 — CID 91010407

IUPAC2-[4-[(4-bromo-2,6-difluorophenoxy)methyl]piperidin-1-yl]-5-[4-[5-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]-3,5-difluorophenyl]-2-pyridinyl]butan-2-yl]pyrimidine
SMILESCCc1cnc(N2CCC(COc3c(F)cc(-c4ccc(CCC(C)c5cnc(N6CCC(COc7c(F)cc(Br)cc7F)CC6)nc5)nc4)cc3F)CC2)nc1
InChIInChI=1S/C43H46BrF4N7O2/c1-3-28-20-50-42(51-21-28)54-12-8-29(9-13-54)25-56-40-36(45)16-32(17-37(40)46)31-5-7-35(49-22-31)6-4-27(2)33-23-52-43(53-24-33)55-14-10-30(11-15-55)26-57-41-38(47)18-34(44)19-39(41)48/h5,7,16-24,27,29-30H,3-4,6,8-15,25-26H2,1-2H3
InChIKeyPSEOUHNRZRUNPI-UHFFFAOYSA-N
MW848.78 g/mol
LogP9.54
Rot. Bonds14

About 2-[4-[(4-bromo-2,6-difluorophenoxy)methyl]piperidin-1-yl]-5-[4-[5-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]-3,5-difluorophenyl]-2-pyridinyl]butan-2-yl]pyrimidine

2-[4-[(4-bromo-2,6-difluorophenoxy)methyl]piperidin-1-yl]-5-[4-[5-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]-3,5-difluorophenyl]-2-pyridinyl]butan-2-yl]pyrimidine (PubChem CID 91010407) has the molecular formula C43H46BrF4N7O2 and a molecular weight of 848.78 g/mol. Its IUPAC name is 2-[4-[(4-bromo-2,6-difluorophenoxy)methyl]piperidin-1-yl]-5-[4-[5-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]-3,5-difluorophenyl]-2-pyridinyl]butan-2-yl]pyrimidine.

Molecular Properties

Compound Name2-[4-[(4-bromo-2,6-difluorophenoxy)methyl]piperidin-1-yl]-5-[4-[5-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]-3,5-difluorophenyl]-2-pyridinyl]butan-2-yl]pyrimidine
PubChem CID91010407
Molecular FormulaC43H46BrF4N7O2
Molecular Weight848.78 g/mol
Exact Mass847.28
IUPAC Name2-[4-[(4-bromo-2,6-difluorophenoxy)methyl]piperidin-1-yl]-5-[4-[5-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]-3,5-difluorophenyl]-2-pyridinyl]butan-2-yl]pyrimidine
SMILESCCc1cnc(N2CCC(COc3c(F)cc(-c4ccc(CCC(C)c5cnc(N6CCC(COc7c(F)cc(Br)cc7F)CC6)nc5)nc4)cc3F)CC2)nc1
InChIInChI=1S/C43H46BrF4N7O2/c1-3-28-20-50-42(51-21-28)54-12-8-29(9-13-54)25-56-40-36(45)16-32(17-37(40)46)31-5-7-35(49-22-31)6-4-27(2)33-23-52-43(53-24-33)55-14-10-30(11-15-55)26-57-41-38(47)18-34(44)19-39(41)48/h5,7,16-24,27,29-30H,3-4,6,8-15,25-26H2,1-2H3
InChIKeyPSEOUHNRZRUNPI-UHFFFAOYSA-N
XLogP9.54
TPSA89.39 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500848.78
LogP ≤ 59.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 2-[4-[(4-bromo-2,6-difluorophenoxy)methyl]piperidin-1-yl]-5-[4-[5-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]-3,5-difluorophenyl]-2-pyridinyl]butan-2-yl]pyrimidine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-bromo-2,6-difluorophenoxy)methyl]piperidin-1-yl]-5-[4-[5-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]-3,5-difluorophenyl]-2-pyridinyl]butan-2-yl]pyrimidine?
The IUPAC name of 2-[4-[(4-bromo-2,6-difluorophenoxy)methyl]piperidin-1-yl]-5-[4-[5-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]-3,5-difluorophenyl]-2-pyridinyl]butan-2-yl]pyrimidine (CID 91010407) is 2-[4-[(4-bromo-2,6-difluorophenoxy)methyl]piperidin-1-yl]-5-[4-[5-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]-3,5-difluorophenyl]-2-pyridinyl]butan-2-yl]pyrimidine.
What is the SMILES notation for 2-[4-[(4-bromo-2,6-difluorophenoxy)methyl]piperidin-1-yl]-5-[4-[5-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]-3,5-difluorophenyl]-2-pyridinyl]butan-2-yl]pyrimidine?
The canonical SMILES for 2-[4-[(4-bromo-2,6-difluorophenoxy)methyl]piperidin-1-yl]-5-[4-[5-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]-3,5-difluorophenyl]-2-pyridinyl]butan-2-yl]pyrimidine is CCc1cnc(N2CCC(COc3c(F)cc(-c4ccc(CCC(C)c5cnc(N6CCC(COc7c(F)cc(Br)cc7F)CC6)nc5)nc4)cc3F)CC2)nc1.
What is the InChIKey of 2-[4-[(4-bromo-2,6-difluorophenoxy)methyl]piperidin-1-yl]-5-[4-[5-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]-3,5-difluorophenyl]-2-pyridinyl]butan-2-yl]pyrimidine?
The InChIKey is PSEOUHNRZRUNPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H46BrF4N7O2/c1-3-28-20-50-42(51-21-28)54-12-8-29(9-13-54)25-56-40-36(45)16-32(17-37(40)46)31-5-7-35(49-22-31)6-4-27(2)33-23-52-43(53-24-33)55-14-10-30(11-15-55)26-57-41-38(47)18-34(44)19-39(41)48/h5,7,16-24,27,29-30H,3-4,6,8-15,25-26H2,1-2H3.
What are the key properties of 2-[4-[(4-bromo-2,6-difluorophenoxy)methyl]piperidin-1-yl]-5-[4-[5-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]-3,5-difluorophenyl]-2-pyridinyl]butan-2-yl]pyrimidine?
2-[4-[(4-bromo-2,6-difluorophenoxy)methyl]piperidin-1-yl]-5-[4-[5-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]-3,5-difluorophenyl]-2-pyridinyl]butan-2-yl]pyrimidine has a molecular weight of 848.78 g/mol, XLogP of 9.54, 14 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-bromo-2,6-difluorophenoxy)methyl]piperidin-1-yl]-5-[4-[5-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]-3,5-difluorophenyl]-2-pyridinyl]butan-2-yl]pyrimidine is sourced from PubChem (CID 91010407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).