4-amino-1-ethyl-5-[4-(4-fluorophenyl)piperazin-1-yl]pyrrole-2-carbonitrile

C17H20FN5 — CID 100771687

IUPAC4-amino-1-ethyl-5-[4-(4-fluorophenyl)piperazin-1-yl]pyrrole-2-carbonitrile
SMILESCCn1c(C#N)cc(N)c1N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C17H20FN5/c1-2-23-15(12-19)11-16(20)17(23)22-9-7-21(8-10-22)14-5-3-13(18)4-6-14/h3-6,11H,2,7-10,20H2,1H3
InChIKeyFKOTVHLYHYJBEP-UHFFFAOYSA-N
MW313.38 g/mol
LogP2.43
Rot. Bonds3

About 4-amino-1-ethyl-5-[4-(4-fluorophenyl)piperazin-1-yl]pyrrole-2-carbonitrile

4-amino-1-ethyl-5-[4-(4-fluorophenyl)piperazin-1-yl]pyrrole-2-carbonitrile (PubChem CID 100771687) has the molecular formula C17H20FN5 and a molecular weight of 313.38 g/mol. Its IUPAC name is 4-amino-1-ethyl-5-[4-(4-fluorophenyl)piperazin-1-yl]pyrrole-2-carbonitrile.

Molecular Properties

Compound Name4-amino-1-ethyl-5-[4-(4-fluorophenyl)piperazin-1-yl]pyrrole-2-carbonitrile
PubChem CID100771687
Molecular FormulaC17H20FN5
Molecular Weight313.38 g/mol
Exact Mass313.17
IUPAC Name4-amino-1-ethyl-5-[4-(4-fluorophenyl)piperazin-1-yl]pyrrole-2-carbonitrile
SMILESCCn1c(C#N)cc(N)c1N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C17H20FN5/c1-2-23-15(12-19)11-16(20)17(23)22-9-7-21(8-10-22)14-5-3-13(18)4-6-14/h3-6,11H,2,7-10,20H2,1H3
InChIKeyFKOTVHLYHYJBEP-UHFFFAOYSA-N
XLogP2.43
TPSA61.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-amino-1-ethyl-5-[4-(4-fluorophenyl)piperazin-1-yl]pyrrole-2-carbonitrile?
The IUPAC name of 4-amino-1-ethyl-5-[4-(4-fluorophenyl)piperazin-1-yl]pyrrole-2-carbonitrile (CID 100771687) is 4-amino-1-ethyl-5-[4-(4-fluorophenyl)piperazin-1-yl]pyrrole-2-carbonitrile.
What is the SMILES notation for 4-amino-1-ethyl-5-[4-(4-fluorophenyl)piperazin-1-yl]pyrrole-2-carbonitrile?
The canonical SMILES for 4-amino-1-ethyl-5-[4-(4-fluorophenyl)piperazin-1-yl]pyrrole-2-carbonitrile is CCn1c(C#N)cc(N)c1N1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of 4-amino-1-ethyl-5-[4-(4-fluorophenyl)piperazin-1-yl]pyrrole-2-carbonitrile?
The InChIKey is FKOTVHLYHYJBEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN5/c1-2-23-15(12-19)11-16(20)17(23)22-9-7-21(8-10-22)14-5-3-13(18)4-6-14/h3-6,11H,2,7-10,20H2,1H3.
What are the key properties of 4-amino-1-ethyl-5-[4-(4-fluorophenyl)piperazin-1-yl]pyrrole-2-carbonitrile?
4-amino-1-ethyl-5-[4-(4-fluorophenyl)piperazin-1-yl]pyrrole-2-carbonitrile has a molecular weight of 313.38 g/mol, XLogP of 2.43, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-ethyl-5-[4-(4-fluorophenyl)piperazin-1-yl]pyrrole-2-carbonitrile is sourced from PubChem (CID 100771687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).