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

C33H32F2N4 — CID 58804314

IUPAC1-[5-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]-2-pyridinyl]-4-(2,6-dimethylphenyl)piperazine
SMILESCc1cccc(C)c1N1CCN(c2ccc(-c3ccc(C4CCC(c5c(F)cccc5F)=N4)cc3)cn2)CC1
InChIInChI=1S/C33H32F2N4/c1-22-5-3-6-23(2)33(22)39-19-17-38(18-20-39)31-16-13-26(21-36-31)24-9-11-25(12-10-24)29-14-15-30(37-29)32-27(34)7-4-8-28(32)35/h3-13,16,21,29H,14-15,17-20H2,1-2H3
InChIKeyWHFTYYPTFLSVMW-UHFFFAOYSA-N
MW522.64 g/mol
LogP7.29
Rot. Bonds5

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

1-[5-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]-2-pyridinyl]-4-(2,6-dimethylphenyl)piperazine (PubChem CID 58804314) has the molecular formula C33H32F2N4 and a molecular weight of 522.64 g/mol. Its IUPAC name is 1-[5-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]-2-pyridinyl]-4-(2,6-dimethylphenyl)piperazine.

Molecular Properties

Compound Name1-[5-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]-2-pyridinyl]-4-(2,6-dimethylphenyl)piperazine
PubChem CID58804314
Molecular FormulaC33H32F2N4
Molecular Weight522.64 g/mol
Exact Mass522.26
IUPAC Name1-[5-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]-2-pyridinyl]-4-(2,6-dimethylphenyl)piperazine
SMILESCc1cccc(C)c1N1CCN(c2ccc(-c3ccc(C4CCC(c5c(F)cccc5F)=N4)cc3)cn2)CC1
InChIInChI=1S/C33H32F2N4/c1-22-5-3-6-23(2)33(22)39-19-17-38(18-20-39)31-16-13-26(21-36-31)24-9-11-25(12-10-24)29-14-15-30(37-29)32-27(34)7-4-8-28(32)35/h3-13,16,21,29H,14-15,17-20H2,1-2H3
InChIKeyWHFTYYPTFLSVMW-UHFFFAOYSA-N
XLogP7.29
TPSA31.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.64
LogP ≤ 57.29
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-(2,6-dimethylphenyl)piperazine?
The IUPAC name of 1-[5-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]-2-pyridinyl]-4-(2,6-dimethylphenyl)piperazine (CID 58804314) is 1-[5-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]-2-pyridinyl]-4-(2,6-dimethylphenyl)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-(2,6-dimethylphenyl)piperazine?
The canonical SMILES for 1-[5-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]-2-pyridinyl]-4-(2,6-dimethylphenyl)piperazine is Cc1cccc(C)c1N1CCN(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-(2,6-dimethylphenyl)piperazine?
The InChIKey is WHFTYYPTFLSVMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32F2N4/c1-22-5-3-6-23(2)33(22)39-19-17-38(18-20-39)31-16-13-26(21-36-31)24-9-11-25(12-10-24)29-14-15-30(37-29)32-27(34)7-4-8-28(32)35/h3-13,16,21,29H,14-15,17-20H2,1-2H3.
What are the key properties of 1-[5-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]-2-pyridinyl]-4-(2,6-dimethylphenyl)piperazine?
1-[5-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]-2-pyridinyl]-4-(2,6-dimethylphenyl)piperazine has a molecular weight of 522.64 g/mol, XLogP of 7.29, 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-(2,6-dimethylphenyl)piperazine is sourced from PubChem (CID 58804314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).