5-[[4-cyano-2-(2-fluorophenyl)-2,3-dihydro-1H-pyrrol-5-yl]disulfanyl]-2-(2-fluorophenyl)-2,3-dihydro-1H-pyrrole-4-carbonitrile

C22H16F2N4S2 — CID 89031529

IUPAC5-[[4-cyano-2-(2-fluorophenyl)-2,3-dihydro-1H-pyrrol-5-yl]disulfanyl]-2-(2-fluorophenyl)-2,3-dihydro-1H-pyrrole-4-carbonitrile
SMILESN#CC1=C(SSC2=C(C#N)CC(c3ccccc3F)N2)NC(c2ccccc2F)C1
InChIInChI=1S/C22H16F2N4S2/c23-17-7-3-1-5-15(17)19-9-13(11-25)21(27-19)29-30-22-14(12-26)10-20(28-22)16-6-2-4-8-18(16)24/h1-8,19-20,27-28H,9-10H2
InChIKeyAIUCLQJWVBVUTP-UHFFFAOYSA-N
MW438.53 g/mol
LogP5.59
Rot. Bonds5

About 5-[[4-cyano-2-(2-fluorophenyl)-2,3-dihydro-1H-pyrrol-5-yl]disulfanyl]-2-(2-fluorophenyl)-2,3-dihydro-1H-pyrrole-4-carbonitrile

5-[[4-cyano-2-(2-fluorophenyl)-2,3-dihydro-1H-pyrrol-5-yl]disulfanyl]-2-(2-fluorophenyl)-2,3-dihydro-1H-pyrrole-4-carbonitrile (PubChem CID 89031529) has the molecular formula C22H16F2N4S2 and a molecular weight of 438.53 g/mol. Its IUPAC name is 5-[[4-cyano-2-(2-fluorophenyl)-2,3-dihydro-1H-pyrrol-5-yl]disulfanyl]-2-(2-fluorophenyl)-2,3-dihydro-1H-pyrrole-4-carbonitrile.

Molecular Properties

Compound Name5-[[4-cyano-2-(2-fluorophenyl)-2,3-dihydro-1H-pyrrol-5-yl]disulfanyl]-2-(2-fluorophenyl)-2,3-dihydro-1H-pyrrole-4-carbonitrile
PubChem CID89031529
Molecular FormulaC22H16F2N4S2
Molecular Weight438.53 g/mol
Exact Mass438.08
IUPAC Name5-[[4-cyano-2-(2-fluorophenyl)-2,3-dihydro-1H-pyrrol-5-yl]disulfanyl]-2-(2-fluorophenyl)-2,3-dihydro-1H-pyrrole-4-carbonitrile
SMILESN#CC1=C(SSC2=C(C#N)CC(c3ccccc3F)N2)NC(c2ccccc2F)C1
InChIInChI=1S/C22H16F2N4S2/c23-17-7-3-1-5-15(17)19-9-13(11-25)21(27-19)29-30-22-14(12-26)10-20(28-22)16-6-2-4-8-18(16)24/h1-8,19-20,27-28H,9-10H2
InChIKeyAIUCLQJWVBVUTP-UHFFFAOYSA-N
XLogP5.59
TPSA71.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.53
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-cyano-2-(2-fluorophenyl)-2,3-dihydro-1H-pyrrol-5-yl]disulfanyl]-2-(2-fluorophenyl)-2,3-dihydro-1H-pyrrole-4-carbonitrile?
The IUPAC name of 5-[[4-cyano-2-(2-fluorophenyl)-2,3-dihydro-1H-pyrrol-5-yl]disulfanyl]-2-(2-fluorophenyl)-2,3-dihydro-1H-pyrrole-4-carbonitrile (CID 89031529) is 5-[[4-cyano-2-(2-fluorophenyl)-2,3-dihydro-1H-pyrrol-5-yl]disulfanyl]-2-(2-fluorophenyl)-2,3-dihydro-1H-pyrrole-4-carbonitrile.
What is the SMILES notation for 5-[[4-cyano-2-(2-fluorophenyl)-2,3-dihydro-1H-pyrrol-5-yl]disulfanyl]-2-(2-fluorophenyl)-2,3-dihydro-1H-pyrrole-4-carbonitrile?
The canonical SMILES for 5-[[4-cyano-2-(2-fluorophenyl)-2,3-dihydro-1H-pyrrol-5-yl]disulfanyl]-2-(2-fluorophenyl)-2,3-dihydro-1H-pyrrole-4-carbonitrile is N#CC1=C(SSC2=C(C#N)CC(c3ccccc3F)N2)NC(c2ccccc2F)C1.
What is the InChIKey of 5-[[4-cyano-2-(2-fluorophenyl)-2,3-dihydro-1H-pyrrol-5-yl]disulfanyl]-2-(2-fluorophenyl)-2,3-dihydro-1H-pyrrole-4-carbonitrile?
The InChIKey is AIUCLQJWVBVUTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F2N4S2/c23-17-7-3-1-5-15(17)19-9-13(11-25)21(27-19)29-30-22-14(12-26)10-20(28-22)16-6-2-4-8-18(16)24/h1-8,19-20,27-28H,9-10H2.
What are the key properties of 5-[[4-cyano-2-(2-fluorophenyl)-2,3-dihydro-1H-pyrrol-5-yl]disulfanyl]-2-(2-fluorophenyl)-2,3-dihydro-1H-pyrrole-4-carbonitrile?
5-[[4-cyano-2-(2-fluorophenyl)-2,3-dihydro-1H-pyrrol-5-yl]disulfanyl]-2-(2-fluorophenyl)-2,3-dihydro-1H-pyrrole-4-carbonitrile has a molecular weight of 438.53 g/mol, XLogP of 5.59, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-cyano-2-(2-fluorophenyl)-2,3-dihydro-1H-pyrrol-5-yl]disulfanyl]-2-(2-fluorophenyl)-2,3-dihydro-1H-pyrrole-4-carbonitrile is sourced from PubChem (CID 89031529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).