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

C32H27F2N5 — CID 58804263

IUPAC1-[5-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]-2-pyridinyl]-4-(2-isocyanophenyl)piperazine
SMILES[C-]#[N+]c1ccccc1N1CCN(c2ccc(-c3ccc(C4CCC(c5c(F)cccc5F)=N4)cc3)cn2)CC1
InChIInChI=1S/C32H27F2N5/c1-35-28-7-2-3-8-30(28)38-17-19-39(20-18-38)31-16-13-24(21-36-31)22-9-11-23(12-10-22)27-14-15-29(37-27)32-25(33)5-4-6-26(32)34/h2-13,16,21,27H,14-15,17-20H2
InChIKeyWGLFVRXJCYOIGF-UHFFFAOYSA-N
MW519.60 g/mol
LogP7.23
Rot. Bonds5

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

1-[5-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]-2-pyridinyl]-4-(2-isocyanophenyl)piperazine (PubChem CID 58804263) has the molecular formula C32H27F2N5 and a molecular weight of 519.60 g/mol. Its IUPAC name is 1-[5-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]-2-pyridinyl]-4-(2-isocyanophenyl)piperazine.

Molecular Properties

Compound Name1-[5-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]-2-pyridinyl]-4-(2-isocyanophenyl)piperazine
PubChem CID58804263
Molecular FormulaC32H27F2N5
Molecular Weight519.60 g/mol
Exact Mass519.22
IUPAC Name1-[5-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]-2-pyridinyl]-4-(2-isocyanophenyl)piperazine
SMILES[C-]#[N+]c1ccccc1N1CCN(c2ccc(-c3ccc(C4CCC(c5c(F)cccc5F)=N4)cc3)cn2)CC1
InChIInChI=1S/C32H27F2N5/c1-35-28-7-2-3-8-30(28)38-17-19-39(20-18-38)31-16-13-24(21-36-31)22-9-11-23(12-10-22)27-14-15-29(37-27)32-25(33)5-4-6-26(32)34/h2-13,16,21,27H,14-15,17-20H2
InChIKeyWGLFVRXJCYOIGF-UHFFFAOYSA-N
XLogP7.23
TPSA36.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.60
LogP ≤ 57.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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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-(2-isocyanophenyl)piperazine?
The IUPAC name of 1-[5-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]-2-pyridinyl]-4-(2-isocyanophenyl)piperazine (CID 58804263) is 1-[5-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]-2-pyridinyl]-4-(2-isocyanophenyl)piperazine.
What is the SMILES notation for 1-[5-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]-2-pyridinyl]-4-(2-isocyanophenyl)piperazine?
The canonical SMILES for 1-[5-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]-2-pyridinyl]-4-(2-isocyanophenyl)piperazine is [C-]#[N+]c1ccccc1N1CCN(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-(2-isocyanophenyl)piperazine?
The InChIKey is WGLFVRXJCYOIGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27F2N5/c1-35-28-7-2-3-8-30(28)38-17-19-39(20-18-38)31-16-13-24(21-36-31)22-9-11-23(12-10-22)27-14-15-29(37-27)32-25(33)5-4-6-26(32)34/h2-13,16,21,27H,14-15,17-20H2.
What are the key properties of 1-[5-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]-2-pyridinyl]-4-(2-isocyanophenyl)piperazine?
1-[5-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]-2-pyridinyl]-4-(2-isocyanophenyl)piperazine has a molecular weight of 519.60 g/mol, XLogP of 7.23, 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-(2-isocyanophenyl)piperazine is sourced from PubChem (CID 58804263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).