2-fluoro-N-[(5-phenyl-1H-pyrrol-3-yl)sulfanyl]-6-(trifluoromethyl)pyridin-3-amine

C16H11F4N3S — CID 166153182

IUPAC2-fluoro-N-[(5-phenyl-1H-pyrrol-3-yl)sulfanyl]-6-(trifluoromethyl)pyridin-3-amine
SMILESFc1nc(C(F)(F)F)ccc1NSc1c[nH]c(-c2ccccc2)c1
InChIInChI=1S/C16H11F4N3S/c17-15-12(6-7-14(22-15)16(18,19)20)23-24-11-8-13(21-9-11)10-4-2-1-3-5-10/h1-9,21,23H
InChIKeyILRFVFIPCQNHFO-UHFFFAOYSA-N
MW353.34 g/mol
LogP5.35
Rot. Bonds4

About 2-fluoro-N-[(5-phenyl-1H-pyrrol-3-yl)sulfanyl]-6-(trifluoromethyl)pyridin-3-amine

2-fluoro-N-[(5-phenyl-1H-pyrrol-3-yl)sulfanyl]-6-(trifluoromethyl)pyridin-3-amine (PubChem CID 166153182) has the molecular formula C16H11F4N3S and a molecular weight of 353.34 g/mol. Its IUPAC name is 2-fluoro-N-[(5-phenyl-1H-pyrrol-3-yl)sulfanyl]-6-(trifluoromethyl)pyridin-3-amine.

Molecular Properties

Compound Name2-fluoro-N-[(5-phenyl-1H-pyrrol-3-yl)sulfanyl]-6-(trifluoromethyl)pyridin-3-amine
PubChem CID166153182
Molecular FormulaC16H11F4N3S
Molecular Weight353.34 g/mol
Exact Mass353.06
IUPAC Name2-fluoro-N-[(5-phenyl-1H-pyrrol-3-yl)sulfanyl]-6-(trifluoromethyl)pyridin-3-amine
SMILESFc1nc(C(F)(F)F)ccc1NSc1c[nH]c(-c2ccccc2)c1
InChIInChI=1S/C16H11F4N3S/c17-15-12(6-7-14(22-15)16(18,19)20)23-24-11-8-13(21-9-11)10-4-2-1-3-5-10/h1-9,21,23H
InChIKeyILRFVFIPCQNHFO-UHFFFAOYSA-N
XLogP5.35
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.34
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[(5-phenyl-1H-pyrrol-3-yl)sulfanyl]-6-(trifluoromethyl)pyridin-3-amine?
The IUPAC name of 2-fluoro-N-[(5-phenyl-1H-pyrrol-3-yl)sulfanyl]-6-(trifluoromethyl)pyridin-3-amine (CID 166153182) is 2-fluoro-N-[(5-phenyl-1H-pyrrol-3-yl)sulfanyl]-6-(trifluoromethyl)pyridin-3-amine.
What is the SMILES notation for 2-fluoro-N-[(5-phenyl-1H-pyrrol-3-yl)sulfanyl]-6-(trifluoromethyl)pyridin-3-amine?
The canonical SMILES for 2-fluoro-N-[(5-phenyl-1H-pyrrol-3-yl)sulfanyl]-6-(trifluoromethyl)pyridin-3-amine is Fc1nc(C(F)(F)F)ccc1NSc1c[nH]c(-c2ccccc2)c1.
What is the InChIKey of 2-fluoro-N-[(5-phenyl-1H-pyrrol-3-yl)sulfanyl]-6-(trifluoromethyl)pyridin-3-amine?
The InChIKey is ILRFVFIPCQNHFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F4N3S/c17-15-12(6-7-14(22-15)16(18,19)20)23-24-11-8-13(21-9-11)10-4-2-1-3-5-10/h1-9,21,23H.
What are the key properties of 2-fluoro-N-[(5-phenyl-1H-pyrrol-3-yl)sulfanyl]-6-(trifluoromethyl)pyridin-3-amine?
2-fluoro-N-[(5-phenyl-1H-pyrrol-3-yl)sulfanyl]-6-(trifluoromethyl)pyridin-3-amine has a molecular weight of 353.34 g/mol, XLogP of 5.35, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[(5-phenyl-1H-pyrrol-3-yl)sulfanyl]-6-(trifluoromethyl)pyridin-3-amine is sourced from PubChem (CID 166153182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).