6-tert-butyl-2-cyclohexyl-N-[(6-fluoro-2-pyridinyl)sulfanyl]pyridine-3-carboxamide

C21H26FN3OS — CID 130223928

IUPAC6-tert-butyl-2-cyclohexyl-N-[(6-fluoro-2-pyridinyl)sulfanyl]pyridine-3-carboxamide
SMILESCC(C)(C)c1ccc(C(=O)NSc2cccc(F)n2)c(C2CCCCC2)n1
InChIInChI=1S/C21H26FN3OS/c1-21(2,3)16-13-12-15(19(23-16)14-8-5-4-6-9-14)20(26)25-27-18-11-7-10-17(22)24-18/h7,10-14H,4-6,8-9H2,1-3H3,(H,25,26)
InChIKeyLTDGPKHACBIRPD-UHFFFAOYSA-N
MW387.52 g/mol
LogP5.40
Rot. Bonds4

About 6-tert-butyl-2-cyclohexyl-N-[(6-fluoro-2-pyridinyl)sulfanyl]pyridine-3-carboxamide

6-tert-butyl-2-cyclohexyl-N-[(6-fluoro-2-pyridinyl)sulfanyl]pyridine-3-carboxamide (PubChem CID 130223928) has the molecular formula C21H26FN3OS and a molecular weight of 387.52 g/mol. Its IUPAC name is 6-tert-butyl-2-cyclohexyl-N-[(6-fluoro-2-pyridinyl)sulfanyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-tert-butyl-2-cyclohexyl-N-[(6-fluoro-2-pyridinyl)sulfanyl]pyridine-3-carboxamide
PubChem CID130223928
Molecular FormulaC21H26FN3OS
Molecular Weight387.52 g/mol
Exact Mass387.18
IUPAC Name6-tert-butyl-2-cyclohexyl-N-[(6-fluoro-2-pyridinyl)sulfanyl]pyridine-3-carboxamide
SMILESCC(C)(C)c1ccc(C(=O)NSc2cccc(F)n2)c(C2CCCCC2)n1
InChIInChI=1S/C21H26FN3OS/c1-21(2,3)16-13-12-15(19(23-16)14-8-5-4-6-9-14)20(26)25-27-18-11-7-10-17(22)24-18/h7,10-14H,4-6,8-9H2,1-3H3,(H,25,26)
InChIKeyLTDGPKHACBIRPD-UHFFFAOYSA-N
XLogP5.40
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.52
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 6-tert-butyl-2-cyclohexyl-N-[(6-fluoro-2-pyridinyl)sulfanyl]pyridine-3-carboxamide?
The IUPAC name of 6-tert-butyl-2-cyclohexyl-N-[(6-fluoro-2-pyridinyl)sulfanyl]pyridine-3-carboxamide (CID 130223928) is 6-tert-butyl-2-cyclohexyl-N-[(6-fluoro-2-pyridinyl)sulfanyl]pyridine-3-carboxamide.
What is the SMILES notation for 6-tert-butyl-2-cyclohexyl-N-[(6-fluoro-2-pyridinyl)sulfanyl]pyridine-3-carboxamide?
The canonical SMILES for 6-tert-butyl-2-cyclohexyl-N-[(6-fluoro-2-pyridinyl)sulfanyl]pyridine-3-carboxamide is CC(C)(C)c1ccc(C(=O)NSc2cccc(F)n2)c(C2CCCCC2)n1.
What is the InChIKey of 6-tert-butyl-2-cyclohexyl-N-[(6-fluoro-2-pyridinyl)sulfanyl]pyridine-3-carboxamide?
The InChIKey is LTDGPKHACBIRPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN3OS/c1-21(2,3)16-13-12-15(19(23-16)14-8-5-4-6-9-14)20(26)25-27-18-11-7-10-17(22)24-18/h7,10-14H,4-6,8-9H2,1-3H3,(H,25,26).
What are the key properties of 6-tert-butyl-2-cyclohexyl-N-[(6-fluoro-2-pyridinyl)sulfanyl]pyridine-3-carboxamide?
6-tert-butyl-2-cyclohexyl-N-[(6-fluoro-2-pyridinyl)sulfanyl]pyridine-3-carboxamide has a molecular weight of 387.52 g/mol, XLogP of 5.40, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-2-cyclohexyl-N-[(6-fluoro-2-pyridinyl)sulfanyl]pyridine-3-carboxamide is sourced from PubChem (CID 130223928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).