6-chloro-5-fluoro-2-[2-[4-(1H-indol-4-yl)piperazin-1-yl]ethylsulfanyl]pyridine-3-carbonitrile

C20H19ClFN5S — CID 10158817

IUPAC6-chloro-5-fluoro-2-[2-[4-(1H-indol-4-yl)piperazin-1-yl]ethylsulfanyl]pyridine-3-carbonitrile
SMILESN#Cc1cc(F)c(Cl)nc1SCCN1CCN(c2cccc3[nH]ccc23)CC1
InChIInChI=1S/C20H19ClFN5S/c21-19-16(22)12-14(13-23)20(25-19)28-11-10-26-6-8-27(9-7-26)18-3-1-2-17-15(18)4-5-24-17/h1-5,12,24H,6-11H2
InChIKeyNLCIDKYYIZFCJL-UHFFFAOYSA-N
MW415.93 g/mol
LogP4.14
Rot. Bonds5

About 6-chloro-5-fluoro-2-[2-[4-(1H-indol-4-yl)piperazin-1-yl]ethylsulfanyl]pyridine-3-carbonitrile

6-chloro-5-fluoro-2-[2-[4-(1H-indol-4-yl)piperazin-1-yl]ethylsulfanyl]pyridine-3-carbonitrile (PubChem CID 10158817) has the molecular formula C20H19ClFN5S and a molecular weight of 415.93 g/mol. Its IUPAC name is 6-chloro-5-fluoro-2-[2-[4-(1H-indol-4-yl)piperazin-1-yl]ethylsulfanyl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-chloro-5-fluoro-2-[2-[4-(1H-indol-4-yl)piperazin-1-yl]ethylsulfanyl]pyridine-3-carbonitrile
PubChem CID10158817
Molecular FormulaC20H19ClFN5S
Molecular Weight415.93 g/mol
Exact Mass415.10
IUPAC Name6-chloro-5-fluoro-2-[2-[4-(1H-indol-4-yl)piperazin-1-yl]ethylsulfanyl]pyridine-3-carbonitrile
SMILESN#Cc1cc(F)c(Cl)nc1SCCN1CCN(c2cccc3[nH]ccc23)CC1
InChIInChI=1S/C20H19ClFN5S/c21-19-16(22)12-14(13-23)20(25-19)28-11-10-26-6-8-27(9-7-26)18-3-1-2-17-15(18)4-5-24-17/h1-5,12,24H,6-11H2
InChIKeyNLCIDKYYIZFCJL-UHFFFAOYSA-N
XLogP4.14
TPSA58.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.93
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-5-fluoro-2-[2-[4-(1H-indol-4-yl)piperazin-1-yl]ethylsulfanyl]pyridine-3-carbonitrile?
The IUPAC name of 6-chloro-5-fluoro-2-[2-[4-(1H-indol-4-yl)piperazin-1-yl]ethylsulfanyl]pyridine-3-carbonitrile (CID 10158817) is 6-chloro-5-fluoro-2-[2-[4-(1H-indol-4-yl)piperazin-1-yl]ethylsulfanyl]pyridine-3-carbonitrile.
What is the SMILES notation for 6-chloro-5-fluoro-2-[2-[4-(1H-indol-4-yl)piperazin-1-yl]ethylsulfanyl]pyridine-3-carbonitrile?
The canonical SMILES for 6-chloro-5-fluoro-2-[2-[4-(1H-indol-4-yl)piperazin-1-yl]ethylsulfanyl]pyridine-3-carbonitrile is N#Cc1cc(F)c(Cl)nc1SCCN1CCN(c2cccc3[nH]ccc23)CC1.
What is the InChIKey of 6-chloro-5-fluoro-2-[2-[4-(1H-indol-4-yl)piperazin-1-yl]ethylsulfanyl]pyridine-3-carbonitrile?
The InChIKey is NLCIDKYYIZFCJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClFN5S/c21-19-16(22)12-14(13-23)20(25-19)28-11-10-26-6-8-27(9-7-26)18-3-1-2-17-15(18)4-5-24-17/h1-5,12,24H,6-11H2.
What are the key properties of 6-chloro-5-fluoro-2-[2-[4-(1H-indol-4-yl)piperazin-1-yl]ethylsulfanyl]pyridine-3-carbonitrile?
6-chloro-5-fluoro-2-[2-[4-(1H-indol-4-yl)piperazin-1-yl]ethylsulfanyl]pyridine-3-carbonitrile has a molecular weight of 415.93 g/mol, XLogP of 4.14, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-5-fluoro-2-[2-[4-(1H-indol-4-yl)piperazin-1-yl]ethylsulfanyl]pyridine-3-carbonitrile is sourced from PubChem (CID 10158817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).