5-(3-chlorothiophen-2-yl)-2-[4-(4-fluorophenyl)piperazin-1-yl]-1H-pyrrole-3-carbonitrile

C19H16ClFN4S — CID 1472101

IUPAC5-(3-chlorothiophen-2-yl)-2-[4-(4-fluorophenyl)piperazin-1-yl]-1H-pyrrole-3-carbonitrile
SMILESN#Cc1cc(-c2sccc2Cl)[nH]c1N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C19H16ClFN4S/c20-16-5-10-26-18(16)17-11-13(12-22)19(23-17)25-8-6-24(7-9-25)15-3-1-14(21)2-4-15/h1-5,10-11,23H,6-9H2
InChIKeyDIJPJIWPXVYSDT-UHFFFAOYSA-N
MW386.88 g/mol
LogP4.73
Rot. Bonds3

About 5-(3-chlorothiophen-2-yl)-2-[4-(4-fluorophenyl)piperazin-1-yl]-1H-pyrrole-3-carbonitrile

5-(3-chlorothiophen-2-yl)-2-[4-(4-fluorophenyl)piperazin-1-yl]-1H-pyrrole-3-carbonitrile (PubChem CID 1472101) has the molecular formula C19H16ClFN4S and a molecular weight of 386.88 g/mol. Its IUPAC name is 5-(3-chlorothiophen-2-yl)-2-[4-(4-fluorophenyl)piperazin-1-yl]-1H-pyrrole-3-carbonitrile.

Molecular Properties

Compound Name5-(3-chlorothiophen-2-yl)-2-[4-(4-fluorophenyl)piperazin-1-yl]-1H-pyrrole-3-carbonitrile
PubChem CID1472101
Molecular FormulaC19H16ClFN4S
Molecular Weight386.88 g/mol
Exact Mass386.08
IUPAC Name5-(3-chlorothiophen-2-yl)-2-[4-(4-fluorophenyl)piperazin-1-yl]-1H-pyrrole-3-carbonitrile
SMILESN#Cc1cc(-c2sccc2Cl)[nH]c1N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C19H16ClFN4S/c20-16-5-10-26-18(16)17-11-13(12-22)19(23-17)25-8-6-24(7-9-25)15-3-1-14(21)2-4-15/h1-5,10-11,23H,6-9H2
InChIKeyDIJPJIWPXVYSDT-UHFFFAOYSA-N
XLogP4.73
TPSA46.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.88
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(3-chlorothiophen-2-yl)-2-[4-(4-fluorophenyl)piperazin-1-yl]-1H-pyrrole-3-carbonitrile?
The IUPAC name of 5-(3-chlorothiophen-2-yl)-2-[4-(4-fluorophenyl)piperazin-1-yl]-1H-pyrrole-3-carbonitrile (CID 1472101) is 5-(3-chlorothiophen-2-yl)-2-[4-(4-fluorophenyl)piperazin-1-yl]-1H-pyrrole-3-carbonitrile.
What is the SMILES notation for 5-(3-chlorothiophen-2-yl)-2-[4-(4-fluorophenyl)piperazin-1-yl]-1H-pyrrole-3-carbonitrile?
The canonical SMILES for 5-(3-chlorothiophen-2-yl)-2-[4-(4-fluorophenyl)piperazin-1-yl]-1H-pyrrole-3-carbonitrile is N#Cc1cc(-c2sccc2Cl)[nH]c1N1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of 5-(3-chlorothiophen-2-yl)-2-[4-(4-fluorophenyl)piperazin-1-yl]-1H-pyrrole-3-carbonitrile?
The InChIKey is DIJPJIWPXVYSDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClFN4S/c20-16-5-10-26-18(16)17-11-13(12-22)19(23-17)25-8-6-24(7-9-25)15-3-1-14(21)2-4-15/h1-5,10-11,23H,6-9H2.
What are the key properties of 5-(3-chlorothiophen-2-yl)-2-[4-(4-fluorophenyl)piperazin-1-yl]-1H-pyrrole-3-carbonitrile?
5-(3-chlorothiophen-2-yl)-2-[4-(4-fluorophenyl)piperazin-1-yl]-1H-pyrrole-3-carbonitrile has a molecular weight of 386.88 g/mol, XLogP of 4.73, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chlorothiophen-2-yl)-2-[4-(4-fluorophenyl)piperazin-1-yl]-1H-pyrrole-3-carbonitrile is sourced from PubChem (CID 1472101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).