4-[3-(3-tert-butyl-2-fluorophenyl)-5-chlorophenyl]-2-propan-2-yl-6-(1H-pyrazol-4-yl)pyridine

C27H27ClFN3 — CID 129169147

IUPAC4-[3-(3-tert-butyl-2-fluorophenyl)-5-chlorophenyl]-2-propan-2-yl-6-(1H-pyrazol-4-yl)pyridine
SMILESCC(C)c1cc(-c2cc(Cl)cc(-c3cccc(C(C)(C)C)c3F)c2)cc(-c2cn[nH]c2)n1
InChIInChI=1S/C27H27ClFN3/c1-16(2)24-12-18(13-25(32-24)20-14-30-31-15-20)17-9-19(11-21(28)10-17)22-7-6-8-23(26(22)29)27(3,4)5/h6-16H,1-5H3,(H,30,31)
InChIKeyFIMGQPVRWMMOQX-UHFFFAOYSA-N
MW447.99 g/mol
LogP8.02
Rot. Bonds4

About 4-[3-(3-tert-butyl-2-fluorophenyl)-5-chlorophenyl]-2-propan-2-yl-6-(1H-pyrazol-4-yl)pyridine

4-[3-(3-tert-butyl-2-fluorophenyl)-5-chlorophenyl]-2-propan-2-yl-6-(1H-pyrazol-4-yl)pyridine (PubChem CID 129169147) has the molecular formula C27H27ClFN3 and a molecular weight of 447.99 g/mol. Its IUPAC name is 4-[3-(3-tert-butyl-2-fluorophenyl)-5-chlorophenyl]-2-propan-2-yl-6-(1H-pyrazol-4-yl)pyridine.

Molecular Properties

Compound Name4-[3-(3-tert-butyl-2-fluorophenyl)-5-chlorophenyl]-2-propan-2-yl-6-(1H-pyrazol-4-yl)pyridine
PubChem CID129169147
Molecular FormulaC27H27ClFN3
Molecular Weight447.99 g/mol
Exact Mass447.19
IUPAC Name4-[3-(3-tert-butyl-2-fluorophenyl)-5-chlorophenyl]-2-propan-2-yl-6-(1H-pyrazol-4-yl)pyridine
SMILESCC(C)c1cc(-c2cc(Cl)cc(-c3cccc(C(C)(C)C)c3F)c2)cc(-c2cn[nH]c2)n1
InChIInChI=1S/C27H27ClFN3/c1-16(2)24-12-18(13-25(32-24)20-14-30-31-15-20)17-9-19(11-21(28)10-17)22-7-6-8-23(26(22)29)27(3,4)5/h6-16H,1-5H3,(H,30,31)
InChIKeyFIMGQPVRWMMOQX-UHFFFAOYSA-N
XLogP8.02
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.99
LogP ≤ 58.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-tert-butyl-2-fluorophenyl)-5-chlorophenyl]-2-propan-2-yl-6-(1H-pyrazol-4-yl)pyridine?
The IUPAC name of 4-[3-(3-tert-butyl-2-fluorophenyl)-5-chlorophenyl]-2-propan-2-yl-6-(1H-pyrazol-4-yl)pyridine (CID 129169147) is 4-[3-(3-tert-butyl-2-fluorophenyl)-5-chlorophenyl]-2-propan-2-yl-6-(1H-pyrazol-4-yl)pyridine.
What is the SMILES notation for 4-[3-(3-tert-butyl-2-fluorophenyl)-5-chlorophenyl]-2-propan-2-yl-6-(1H-pyrazol-4-yl)pyridine?
The canonical SMILES for 4-[3-(3-tert-butyl-2-fluorophenyl)-5-chlorophenyl]-2-propan-2-yl-6-(1H-pyrazol-4-yl)pyridine is CC(C)c1cc(-c2cc(Cl)cc(-c3cccc(C(C)(C)C)c3F)c2)cc(-c2cn[nH]c2)n1.
What is the InChIKey of 4-[3-(3-tert-butyl-2-fluorophenyl)-5-chlorophenyl]-2-propan-2-yl-6-(1H-pyrazol-4-yl)pyridine?
The InChIKey is FIMGQPVRWMMOQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClFN3/c1-16(2)24-12-18(13-25(32-24)20-14-30-31-15-20)17-9-19(11-21(28)10-17)22-7-6-8-23(26(22)29)27(3,4)5/h6-16H,1-5H3,(H,30,31).
What are the key properties of 4-[3-(3-tert-butyl-2-fluorophenyl)-5-chlorophenyl]-2-propan-2-yl-6-(1H-pyrazol-4-yl)pyridine?
4-[3-(3-tert-butyl-2-fluorophenyl)-5-chlorophenyl]-2-propan-2-yl-6-(1H-pyrazol-4-yl)pyridine has a molecular weight of 447.99 g/mol, XLogP of 8.02, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3-tert-butyl-2-fluorophenyl)-5-chlorophenyl]-2-propan-2-yl-6-(1H-pyrazol-4-yl)pyridine is sourced from PubChem (CID 129169147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).