5-(2,6-difluorophenyl)-2-[4-[4-(5-methylthiophen-2-yl)phenyl]phenyl]-3,4-dihydro-2H-pyrrole

C27H21F2NS — CID 58664403

IUPAC5-(2,6-difluorophenyl)-2-[4-[4-(5-methylthiophen-2-yl)phenyl]phenyl]-3,4-dihydro-2H-pyrrole
SMILESCc1ccc(-c2ccc(-c3ccc(C4CCC(c5c(F)cccc5F)=N4)cc3)cc2)s1
InChIInChI=1S/C27H21F2NS/c1-17-5-16-26(31-17)21-12-8-19(9-13-21)18-6-10-20(11-7-18)24-14-15-25(30-24)27-22(28)3-2-4-23(27)29/h2-13,16,24H,14-15H2,1H3
InChIKeyHPFYWKIFMZDKLQ-UHFFFAOYSA-N
MW429.54 g/mol
LogP7.99
Rot. Bonds4

About 5-(2,6-difluorophenyl)-2-[4-[4-(5-methylthiophen-2-yl)phenyl]phenyl]-3,4-dihydro-2H-pyrrole

5-(2,6-difluorophenyl)-2-[4-[4-(5-methylthiophen-2-yl)phenyl]phenyl]-3,4-dihydro-2H-pyrrole (PubChem CID 58664403) has the molecular formula C27H21F2NS and a molecular weight of 429.54 g/mol. Its IUPAC name is 5-(2,6-difluorophenyl)-2-[4-[4-(5-methylthiophen-2-yl)phenyl]phenyl]-3,4-dihydro-2H-pyrrole.

Molecular Properties

Compound Name5-(2,6-difluorophenyl)-2-[4-[4-(5-methylthiophen-2-yl)phenyl]phenyl]-3,4-dihydro-2H-pyrrole
PubChem CID58664403
Molecular FormulaC27H21F2NS
Molecular Weight429.54 g/mol
Exact Mass429.14
IUPAC Name5-(2,6-difluorophenyl)-2-[4-[4-(5-methylthiophen-2-yl)phenyl]phenyl]-3,4-dihydro-2H-pyrrole
SMILESCc1ccc(-c2ccc(-c3ccc(C4CCC(c5c(F)cccc5F)=N4)cc3)cc2)s1
InChIInChI=1S/C27H21F2NS/c1-17-5-16-26(31-17)21-12-8-19(9-13-21)18-6-10-20(11-7-18)24-14-15-25(30-24)27-22(28)3-2-4-23(27)29/h2-13,16,24H,14-15H2,1H3
InChIKeyHPFYWKIFMZDKLQ-UHFFFAOYSA-N
XLogP7.99
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.54
LogP ≤ 57.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-(2,6-difluorophenyl)-2-[4-[4-(5-methylthiophen-2-yl)phenyl]phenyl]-3,4-dihydro-2H-pyrrole?
The IUPAC name of 5-(2,6-difluorophenyl)-2-[4-[4-(5-methylthiophen-2-yl)phenyl]phenyl]-3,4-dihydro-2H-pyrrole (CID 58664403) is 5-(2,6-difluorophenyl)-2-[4-[4-(5-methylthiophen-2-yl)phenyl]phenyl]-3,4-dihydro-2H-pyrrole.
What is the SMILES notation for 5-(2,6-difluorophenyl)-2-[4-[4-(5-methylthiophen-2-yl)phenyl]phenyl]-3,4-dihydro-2H-pyrrole?
The canonical SMILES for 5-(2,6-difluorophenyl)-2-[4-[4-(5-methylthiophen-2-yl)phenyl]phenyl]-3,4-dihydro-2H-pyrrole is Cc1ccc(-c2ccc(-c3ccc(C4CCC(c5c(F)cccc5F)=N4)cc3)cc2)s1.
What is the InChIKey of 5-(2,6-difluorophenyl)-2-[4-[4-(5-methylthiophen-2-yl)phenyl]phenyl]-3,4-dihydro-2H-pyrrole?
The InChIKey is HPFYWKIFMZDKLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F2NS/c1-17-5-16-26(31-17)21-12-8-19(9-13-21)18-6-10-20(11-7-18)24-14-15-25(30-24)27-22(28)3-2-4-23(27)29/h2-13,16,24H,14-15H2,1H3.
What are the key properties of 5-(2,6-difluorophenyl)-2-[4-[4-(5-methylthiophen-2-yl)phenyl]phenyl]-3,4-dihydro-2H-pyrrole?
5-(2,6-difluorophenyl)-2-[4-[4-(5-methylthiophen-2-yl)phenyl]phenyl]-3,4-dihydro-2H-pyrrole has a molecular weight of 429.54 g/mol, XLogP of 7.99, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,6-difluorophenyl)-2-[4-[4-(5-methylthiophen-2-yl)phenyl]phenyl]-3,4-dihydro-2H-pyrrole is sourced from PubChem (CID 58664403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).