1-[5-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]-2-pyridinyl]-4-propan-2-ylpiperazine

C28H30F2N4 — CID 58804222

IUPAC1-[5-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]-2-pyridinyl]-4-propan-2-ylpiperazine
SMILESCC(C)N1CCN(c2ccc(-c3ccc(C4CCC(c5c(F)cccc5F)=N4)cc3)cn2)CC1
InChIInChI=1S/C28H30F2N4/c1-19(2)33-14-16-34(17-15-33)27-13-10-22(18-31-27)20-6-8-21(9-7-20)25-11-12-26(32-25)28-23(29)4-3-5-24(28)30/h3-10,13,18-19,25H,11-12,14-17H2,1-2H3
InChIKeyWBFXLYRZCZLFDG-UHFFFAOYSA-N
MW460.57 g/mol
LogP5.88
Rot. Bonds5

About 1-[5-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]-2-pyridinyl]-4-propan-2-ylpiperazine

1-[5-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]-2-pyridinyl]-4-propan-2-ylpiperazine (PubChem CID 58804222) has the molecular formula C28H30F2N4 and a molecular weight of 460.57 g/mol. Its IUPAC name is 1-[5-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]-2-pyridinyl]-4-propan-2-ylpiperazine.

Molecular Properties

Compound Name1-[5-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]-2-pyridinyl]-4-propan-2-ylpiperazine
PubChem CID58804222
Molecular FormulaC28H30F2N4
Molecular Weight460.57 g/mol
Exact Mass460.24
IUPAC Name1-[5-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]-2-pyridinyl]-4-propan-2-ylpiperazine
SMILESCC(C)N1CCN(c2ccc(-c3ccc(C4CCC(c5c(F)cccc5F)=N4)cc3)cn2)CC1
InChIInChI=1S/C28H30F2N4/c1-19(2)33-14-16-34(17-15-33)27-13-10-22(18-31-27)20-6-8-21(9-7-20)25-11-12-26(32-25)28-23(29)4-3-5-24(28)30/h3-10,13,18-19,25H,11-12,14-17H2,1-2H3
InChIKeyWBFXLYRZCZLFDG-UHFFFAOYSA-N
XLogP5.88
TPSA31.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.57
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]-2-pyridinyl]-4-propan-2-ylpiperazine?
The IUPAC name of 1-[5-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]-2-pyridinyl]-4-propan-2-ylpiperazine (CID 58804222) is 1-[5-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]-2-pyridinyl]-4-propan-2-ylpiperazine.
What is the SMILES notation for 1-[5-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]-2-pyridinyl]-4-propan-2-ylpiperazine?
The canonical SMILES for 1-[5-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]-2-pyridinyl]-4-propan-2-ylpiperazine is CC(C)N1CCN(c2ccc(-c3ccc(C4CCC(c5c(F)cccc5F)=N4)cc3)cn2)CC1.
What is the InChIKey of 1-[5-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]-2-pyridinyl]-4-propan-2-ylpiperazine?
The InChIKey is WBFXLYRZCZLFDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F2N4/c1-19(2)33-14-16-34(17-15-33)27-13-10-22(18-31-27)20-6-8-21(9-7-20)25-11-12-26(32-25)28-23(29)4-3-5-24(28)30/h3-10,13,18-19,25H,11-12,14-17H2,1-2H3.
What are the key properties of 1-[5-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]-2-pyridinyl]-4-propan-2-ylpiperazine?
1-[5-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]-2-pyridinyl]-4-propan-2-ylpiperazine has a molecular weight of 460.57 g/mol, XLogP of 5.88, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]-2-pyridinyl]-4-propan-2-ylpiperazine is sourced from PubChem (CID 58804222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).