3-(2-tert-butyl-4-pyridinyl)-5-chloro-4-fluoropyridine;methyl 4-[5-(2-tert-butyl-4-pyridinyl)-4-fluoro-3-pyridinyl]-3-chlorobenzoate

C36H34Cl2F2N4O2 — CID 139350935

IUPAC3-(2-tert-butyl-4-pyridinyl)-5-chloro-4-fluoropyridine;methyl 4-[5-(2-tert-butyl-4-pyridinyl)-4-fluoro-3-pyridinyl]-3-chlorobenzoate
SMILESCC(C)(C)c1cc(-c2cncc(Cl)c2F)ccn1.COC(=O)c1ccc(-c2cncc(-c3ccnc(C(C)(C)C)c3)c2F)c(Cl)c1
InChIInChI=1S/C22H20ClFN2O2.C14H14ClFN2/c1-22(2,3)19-10-13(7-8-26-19)16-11-25-12-17(20(16)24)15-6-5-14(9-18(15)23)21(27)28-4;1-14(2,3)12-6-9(4-5-18-12)10-7-17-8-11(15)13(10)16/h5-12H,1-4H3;4-8H,1-3H3
InChIKeyMAESPRDXLHMDDK-UHFFFAOYSA-N
MW663.60 g/mol
LogP9.92
Rot. Bonds4

About 3-(2-tert-butyl-4-pyridinyl)-5-chloro-4-fluoropyridine;methyl 4-[5-(2-tert-butyl-4-pyridinyl)-4-fluoro-3-pyridinyl]-3-chlorobenzoate

3-(2-tert-butyl-4-pyridinyl)-5-chloro-4-fluoropyridine;methyl 4-[5-(2-tert-butyl-4-pyridinyl)-4-fluoro-3-pyridinyl]-3-chlorobenzoate (PubChem CID 139350935) has the molecular formula C36H34Cl2F2N4O2 and a molecular weight of 663.60 g/mol. Its IUPAC name is 3-(2-tert-butyl-4-pyridinyl)-5-chloro-4-fluoropyridine;methyl 4-[5-(2-tert-butyl-4-pyridinyl)-4-fluoro-3-pyridinyl]-3-chlorobenzoate.

Molecular Properties

Compound Name3-(2-tert-butyl-4-pyridinyl)-5-chloro-4-fluoropyridine;methyl 4-[5-(2-tert-butyl-4-pyridinyl)-4-fluoro-3-pyridinyl]-3-chlorobenzoate
PubChem CID139350935
Molecular FormulaC36H34Cl2F2N4O2
Molecular Weight663.60 g/mol
Exact Mass662.20
IUPAC Name3-(2-tert-butyl-4-pyridinyl)-5-chloro-4-fluoropyridine;methyl 4-[5-(2-tert-butyl-4-pyridinyl)-4-fluoro-3-pyridinyl]-3-chlorobenzoate
SMILESCC(C)(C)c1cc(-c2cncc(Cl)c2F)ccn1.COC(=O)c1ccc(-c2cncc(-c3ccnc(C(C)(C)C)c3)c2F)c(Cl)c1
InChIInChI=1S/C22H20ClFN2O2.C14H14ClFN2/c1-22(2,3)19-10-13(7-8-26-19)16-11-25-12-17(20(16)24)15-6-5-14(9-18(15)23)21(27)28-4;1-14(2,3)12-6-9(4-5-18-12)10-7-17-8-11(15)13(10)16/h5-12H,1-4H3;4-8H,1-3H3
InChIKeyMAESPRDXLHMDDK-UHFFFAOYSA-N
XLogP9.92
TPSA77.86 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.60
LogP ≤ 59.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(2-tert-butyl-4-pyridinyl)-5-chloro-4-fluoropyridine;methyl 4-[5-(2-tert-butyl-4-pyridinyl)-4-fluoro-3-pyridinyl]-3-chlorobenzoate?
The IUPAC name of 3-(2-tert-butyl-4-pyridinyl)-5-chloro-4-fluoropyridine;methyl 4-[5-(2-tert-butyl-4-pyridinyl)-4-fluoro-3-pyridinyl]-3-chlorobenzoate (CID 139350935) is 3-(2-tert-butyl-4-pyridinyl)-5-chloro-4-fluoropyridine;methyl 4-[5-(2-tert-butyl-4-pyridinyl)-4-fluoro-3-pyridinyl]-3-chlorobenzoate.
What is the SMILES notation for 3-(2-tert-butyl-4-pyridinyl)-5-chloro-4-fluoropyridine;methyl 4-[5-(2-tert-butyl-4-pyridinyl)-4-fluoro-3-pyridinyl]-3-chlorobenzoate?
The canonical SMILES for 3-(2-tert-butyl-4-pyridinyl)-5-chloro-4-fluoropyridine;methyl 4-[5-(2-tert-butyl-4-pyridinyl)-4-fluoro-3-pyridinyl]-3-chlorobenzoate is CC(C)(C)c1cc(-c2cncc(Cl)c2F)ccn1.COC(=O)c1ccc(-c2cncc(-c3ccnc(C(C)(C)C)c3)c2F)c(Cl)c1.
What is the InChIKey of 3-(2-tert-butyl-4-pyridinyl)-5-chloro-4-fluoropyridine;methyl 4-[5-(2-tert-butyl-4-pyridinyl)-4-fluoro-3-pyridinyl]-3-chlorobenzoate?
The InChIKey is MAESPRDXLHMDDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClFN2O2.C14H14ClFN2/c1-22(2,3)19-10-13(7-8-26-19)16-11-25-12-17(20(16)24)15-6-5-14(9-18(15)23)21(27)28-4;1-14(2,3)12-6-9(4-5-18-12)10-7-17-8-11(15)13(10)16/h5-12H,1-4H3;4-8H,1-3H3.
What are the key properties of 3-(2-tert-butyl-4-pyridinyl)-5-chloro-4-fluoropyridine;methyl 4-[5-(2-tert-butyl-4-pyridinyl)-4-fluoro-3-pyridinyl]-3-chlorobenzoate?
3-(2-tert-butyl-4-pyridinyl)-5-chloro-4-fluoropyridine;methyl 4-[5-(2-tert-butyl-4-pyridinyl)-4-fluoro-3-pyridinyl]-3-chlorobenzoate has a molecular weight of 663.60 g/mol, XLogP of 9.92, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-tert-butyl-4-pyridinyl)-5-chloro-4-fluoropyridine;methyl 4-[5-(2-tert-butyl-4-pyridinyl)-4-fluoro-3-pyridinyl]-3-chlorobenzoate is sourced from PubChem (CID 139350935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).