5-tert-butyl-2-[5-(5-tert-butyl-3-fluoro-2-pyridinyl)-2,5-dimethylhexan-2-yl]pyridine-4-carbonitrile

C27H38FN3 — CID 170000839

IUPAC5-tert-butyl-2-[5-(5-tert-butyl-3-fluoro-2-pyridinyl)-2,5-dimethylhexan-2-yl]pyridine-4-carbonitrile
SMILESCC(C)(C)c1cnc(C(C)(C)CCC(C)(C)c2cc(C#N)c(C(C)(C)C)cn2)c(F)c1
InChIInChI=1S/C27H38FN3/c1-24(2,3)19-14-21(28)23(31-16-19)27(9,10)12-11-26(7,8)22-13-18(15-29)20(17-30-22)25(4,5)6/h13-14,16-17H,11-12H2,1-10H3
InChIKeyVRILNULOFQLLBJ-UHFFFAOYSA-N
MW423.62 g/mol
LogP7.12
Rot. Bonds5

About 5-tert-butyl-2-[5-(5-tert-butyl-3-fluoro-2-pyridinyl)-2,5-dimethylhexan-2-yl]pyridine-4-carbonitrile

5-tert-butyl-2-[5-(5-tert-butyl-3-fluoro-2-pyridinyl)-2,5-dimethylhexan-2-yl]pyridine-4-carbonitrile (PubChem CID 170000839) has the molecular formula C27H38FN3 and a molecular weight of 423.62 g/mol. Its IUPAC name is 5-tert-butyl-2-[5-(5-tert-butyl-3-fluoro-2-pyridinyl)-2,5-dimethylhexan-2-yl]pyridine-4-carbonitrile.

Molecular Properties

Compound Name5-tert-butyl-2-[5-(5-tert-butyl-3-fluoro-2-pyridinyl)-2,5-dimethylhexan-2-yl]pyridine-4-carbonitrile
PubChem CID170000839
Molecular FormulaC27H38FN3
Molecular Weight423.62 g/mol
Exact Mass423.30
IUPAC Name5-tert-butyl-2-[5-(5-tert-butyl-3-fluoro-2-pyridinyl)-2,5-dimethylhexan-2-yl]pyridine-4-carbonitrile
SMILESCC(C)(C)c1cnc(C(C)(C)CCC(C)(C)c2cc(C#N)c(C(C)(C)C)cn2)c(F)c1
InChIInChI=1S/C27H38FN3/c1-24(2,3)19-14-21(28)23(31-16-19)27(9,10)12-11-26(7,8)22-13-18(15-29)20(17-30-22)25(4,5)6/h13-14,16-17H,11-12H2,1-10H3
InChIKeyVRILNULOFQLLBJ-UHFFFAOYSA-N
XLogP7.12
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.62
LogP ≤ 57.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-2-[5-(5-tert-butyl-3-fluoro-2-pyridinyl)-2,5-dimethylhexan-2-yl]pyridine-4-carbonitrile?
The IUPAC name of 5-tert-butyl-2-[5-(5-tert-butyl-3-fluoro-2-pyridinyl)-2,5-dimethylhexan-2-yl]pyridine-4-carbonitrile (CID 170000839) is 5-tert-butyl-2-[5-(5-tert-butyl-3-fluoro-2-pyridinyl)-2,5-dimethylhexan-2-yl]pyridine-4-carbonitrile.
What is the SMILES notation for 5-tert-butyl-2-[5-(5-tert-butyl-3-fluoro-2-pyridinyl)-2,5-dimethylhexan-2-yl]pyridine-4-carbonitrile?
The canonical SMILES for 5-tert-butyl-2-[5-(5-tert-butyl-3-fluoro-2-pyridinyl)-2,5-dimethylhexan-2-yl]pyridine-4-carbonitrile is CC(C)(C)c1cnc(C(C)(C)CCC(C)(C)c2cc(C#N)c(C(C)(C)C)cn2)c(F)c1.
What is the InChIKey of 5-tert-butyl-2-[5-(5-tert-butyl-3-fluoro-2-pyridinyl)-2,5-dimethylhexan-2-yl]pyridine-4-carbonitrile?
The InChIKey is VRILNULOFQLLBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38FN3/c1-24(2,3)19-14-21(28)23(31-16-19)27(9,10)12-11-26(7,8)22-13-18(15-29)20(17-30-22)25(4,5)6/h13-14,16-17H,11-12H2,1-10H3.
What are the key properties of 5-tert-butyl-2-[5-(5-tert-butyl-3-fluoro-2-pyridinyl)-2,5-dimethylhexan-2-yl]pyridine-4-carbonitrile?
5-tert-butyl-2-[5-(5-tert-butyl-3-fluoro-2-pyridinyl)-2,5-dimethylhexan-2-yl]pyridine-4-carbonitrile has a molecular weight of 423.62 g/mol, XLogP of 7.12, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-2-[5-(5-tert-butyl-3-fluoro-2-pyridinyl)-2,5-dimethylhexan-2-yl]pyridine-4-carbonitrile is sourced from PubChem (CID 170000839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).