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

C28H29ClFN3 — CID 134202773

IUPAC2-tert-butyl-3-[3-(3-tert-butyl-2-fluorophenyl)-5-chlorophenyl]-6-(1H-pyrazol-4-yl)pyridine
SMILESCC(C)(C)c1cccc(-c2cc(Cl)cc(-c3ccc(-c4cn[nH]c4)nc3C(C)(C)C)c2)c1F
InChIInChI=1S/C28H29ClFN3/c1-27(2,3)23-9-7-8-21(25(23)30)17-12-18(14-20(29)13-17)22-10-11-24(19-15-31-32-16-19)33-26(22)28(4,5)6/h7-16H,1-6H3,(H,31,32)
InChIKeyKSYFTYLUCVNQSG-UHFFFAOYSA-N
MW462.01 g/mol
LogP8.19
Rot. Bonds3

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

2-tert-butyl-3-[3-(3-tert-butyl-2-fluorophenyl)-5-chlorophenyl]-6-(1H-pyrazol-4-yl)pyridine (PubChem CID 134202773) has the molecular formula C28H29ClFN3 and a molecular weight of 462.01 g/mol. Its IUPAC name is 2-tert-butyl-3-[3-(3-tert-butyl-2-fluorophenyl)-5-chlorophenyl]-6-(1H-pyrazol-4-yl)pyridine.

Molecular Properties

Compound Name2-tert-butyl-3-[3-(3-tert-butyl-2-fluorophenyl)-5-chlorophenyl]-6-(1H-pyrazol-4-yl)pyridine
PubChem CID134202773
Molecular FormulaC28H29ClFN3
Molecular Weight462.01 g/mol
Exact Mass461.20
IUPAC Name2-tert-butyl-3-[3-(3-tert-butyl-2-fluorophenyl)-5-chlorophenyl]-6-(1H-pyrazol-4-yl)pyridine
SMILESCC(C)(C)c1cccc(-c2cc(Cl)cc(-c3ccc(-c4cn[nH]c4)nc3C(C)(C)C)c2)c1F
InChIInChI=1S/C28H29ClFN3/c1-27(2,3)23-9-7-8-21(25(23)30)17-12-18(14-20(29)13-17)22-10-11-24(19-15-31-32-16-19)33-26(22)28(4,5)6/h7-16H,1-6H3,(H,31,32)
InChIKeyKSYFTYLUCVNQSG-UHFFFAOYSA-N
XLogP8.19
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.01
LogP ≤ 58.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-3-[3-(3-tert-butyl-2-fluorophenyl)-5-chlorophenyl]-6-(1H-pyrazol-4-yl)pyridine?
The IUPAC name of 2-tert-butyl-3-[3-(3-tert-butyl-2-fluorophenyl)-5-chlorophenyl]-6-(1H-pyrazol-4-yl)pyridine (CID 134202773) is 2-tert-butyl-3-[3-(3-tert-butyl-2-fluorophenyl)-5-chlorophenyl]-6-(1H-pyrazol-4-yl)pyridine.
What is the SMILES notation for 2-tert-butyl-3-[3-(3-tert-butyl-2-fluorophenyl)-5-chlorophenyl]-6-(1H-pyrazol-4-yl)pyridine?
The canonical SMILES for 2-tert-butyl-3-[3-(3-tert-butyl-2-fluorophenyl)-5-chlorophenyl]-6-(1H-pyrazol-4-yl)pyridine is CC(C)(C)c1cccc(-c2cc(Cl)cc(-c3ccc(-c4cn[nH]c4)nc3C(C)(C)C)c2)c1F.
What is the InChIKey of 2-tert-butyl-3-[3-(3-tert-butyl-2-fluorophenyl)-5-chlorophenyl]-6-(1H-pyrazol-4-yl)pyridine?
The InChIKey is KSYFTYLUCVNQSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClFN3/c1-27(2,3)23-9-7-8-21(25(23)30)17-12-18(14-20(29)13-17)22-10-11-24(19-15-31-32-16-19)33-26(22)28(4,5)6/h7-16H,1-6H3,(H,31,32).
What are the key properties of 2-tert-butyl-3-[3-(3-tert-butyl-2-fluorophenyl)-5-chlorophenyl]-6-(1H-pyrazol-4-yl)pyridine?
2-tert-butyl-3-[3-(3-tert-butyl-2-fluorophenyl)-5-chlorophenyl]-6-(1H-pyrazol-4-yl)pyridine has a molecular weight of 462.01 g/mol, XLogP of 8.19, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-3-[3-(3-tert-butyl-2-fluorophenyl)-5-chlorophenyl]-6-(1H-pyrazol-4-yl)pyridine is sourced from PubChem (CID 134202773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).