(6-chloro-5-fluoro-3-pyridinyl)methanamine;[5-fluoro-6-(2-methyl-4-pyridinyl)-3-pyridinyl]methanamine;2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

C30H36BClF2N6O2 — CID 159367785

IUPAC(6-chloro-5-fluoro-3-pyridinyl)methanamine;[5-fluoro-6-(2-methyl-4-pyridinyl)-3-pyridinyl]methanamine;2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
SMILESCc1cc(-c2ncc(CN)cc2F)ccn1.Cc1cc(B2OC(C)(C)C(C)(C)O2)ccn1.NCc1cnc(Cl)c(F)c1
InChIInChI=1S/C12H18BNO2.C12H12FN3.C6H6ClFN2/c1-9-8-10(6-7-14-9)13-15-11(2,3)12(4,5)16-13;1-8-4-10(2-3-15-8)12-11(13)5-9(6-14)7-16-12;7-6-5(8)1-4(2-9)3-10-6/h6-8H,1-5H3;2-5,7H,6,14H2,1H3;1,3H,2,9H2
InChIKeyLJISTCCNPLSDJU-UHFFFAOYSA-N
MW596.92 g/mol
LogP5.07
Rot. Bonds4

About (6-chloro-5-fluoro-3-pyridinyl)methanamine;[5-fluoro-6-(2-methyl-4-pyridinyl)-3-pyridinyl]methanamine;2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

(6-chloro-5-fluoro-3-pyridinyl)methanamine;[5-fluoro-6-(2-methyl-4-pyridinyl)-3-pyridinyl]methanamine;2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine (PubChem CID 159367785) has the molecular formula C30H36BClF2N6O2 and a molecular weight of 596.92 g/mol. Its IUPAC name is (6-chloro-5-fluoro-3-pyridinyl)methanamine;[5-fluoro-6-(2-methyl-4-pyridinyl)-3-pyridinyl]methanamine;2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine.

Molecular Properties

Compound Name(6-chloro-5-fluoro-3-pyridinyl)methanamine;[5-fluoro-6-(2-methyl-4-pyridinyl)-3-pyridinyl]methanamine;2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
PubChem CID159367785
Molecular FormulaC30H36BClF2N6O2
Molecular Weight596.92 g/mol
Exact Mass596.26
IUPAC Name(6-chloro-5-fluoro-3-pyridinyl)methanamine;[5-fluoro-6-(2-methyl-4-pyridinyl)-3-pyridinyl]methanamine;2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
SMILESCc1cc(-c2ncc(CN)cc2F)ccn1.Cc1cc(B2OC(C)(C)C(C)(C)O2)ccn1.NCc1cnc(Cl)c(F)c1
InChIInChI=1S/C12H18BNO2.C12H12FN3.C6H6ClFN2/c1-9-8-10(6-7-14-9)13-15-11(2,3)12(4,5)16-13;1-8-4-10(2-3-15-8)12-11(13)5-9(6-14)7-16-12;7-6-5(8)1-4(2-9)3-10-6/h6-8H,1-5H3;2-5,7H,6,14H2,1H3;1,3H,2,9H2
InChIKeyLJISTCCNPLSDJU-UHFFFAOYSA-N
XLogP5.07
TPSA122.06 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.92
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6-chloro-5-fluoro-3-pyridinyl)methanamine;[5-fluoro-6-(2-methyl-4-pyridinyl)-3-pyridinyl]methanamine;2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
The IUPAC name of (6-chloro-5-fluoro-3-pyridinyl)methanamine;[5-fluoro-6-(2-methyl-4-pyridinyl)-3-pyridinyl]methanamine;2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine (CID 159367785) is (6-chloro-5-fluoro-3-pyridinyl)methanamine;[5-fluoro-6-(2-methyl-4-pyridinyl)-3-pyridinyl]methanamine;2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine.
What is the SMILES notation for (6-chloro-5-fluoro-3-pyridinyl)methanamine;[5-fluoro-6-(2-methyl-4-pyridinyl)-3-pyridinyl]methanamine;2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
The canonical SMILES for (6-chloro-5-fluoro-3-pyridinyl)methanamine;[5-fluoro-6-(2-methyl-4-pyridinyl)-3-pyridinyl]methanamine;2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine is Cc1cc(-c2ncc(CN)cc2F)ccn1.Cc1cc(B2OC(C)(C)C(C)(C)O2)ccn1.NCc1cnc(Cl)c(F)c1.
What is the InChIKey of (6-chloro-5-fluoro-3-pyridinyl)methanamine;[5-fluoro-6-(2-methyl-4-pyridinyl)-3-pyridinyl]methanamine;2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
The InChIKey is LJISTCCNPLSDJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BNO2.C12H12FN3.C6H6ClFN2/c1-9-8-10(6-7-14-9)13-15-11(2,3)12(4,5)16-13;1-8-4-10(2-3-15-8)12-11(13)5-9(6-14)7-16-12;7-6-5(8)1-4(2-9)3-10-6/h6-8H,1-5H3;2-5,7H,6,14H2,1H3;1,3H,2,9H2.
What are the key properties of (6-chloro-5-fluoro-3-pyridinyl)methanamine;[5-fluoro-6-(2-methyl-4-pyridinyl)-3-pyridinyl]methanamine;2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
(6-chloro-5-fluoro-3-pyridinyl)methanamine;[5-fluoro-6-(2-methyl-4-pyridinyl)-3-pyridinyl]methanamine;2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine has a molecular weight of 596.92 g/mol, XLogP of 5.07, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloro-5-fluoro-3-pyridinyl)methanamine;[5-fluoro-6-(2-methyl-4-pyridinyl)-3-pyridinyl]methanamine;2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine is sourced from PubChem (CID 159367785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).