5-(6-fluoro-3-pyridinyl)-N-[2-(2-methoxyethoxy)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-methyl-1,2,4-triazol-3-amine

C23H29BFN5O4 — CID 177157517

IUPAC5-(6-fluoro-3-pyridinyl)-N-[2-(2-methoxyethoxy)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-methyl-1,2,4-triazol-3-amine
SMILESCOCCOc1cc(B2OC(C)(C)C(C)(C)O2)ccc1Nc1nc(-c2ccc(F)nc2)nn1C
InChIInChI=1S/C23H29BFN5O4/c1-22(2)23(3,4)34-24(33-22)16-8-9-17(18(13-16)32-12-11-31-6)27-21-28-20(29-30(21)5)15-7-10-19(25)26-14-15/h7-10,13-14H,11-12H2,1-6H3,(H,27,28,29)
InChIKeyHAMQIKKUGVIBOE-UHFFFAOYSA-N
MW469.33 g/mol
LogP3.08
Rot. Bonds8

About 5-(6-fluoro-3-pyridinyl)-N-[2-(2-methoxyethoxy)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-methyl-1,2,4-triazol-3-amine

5-(6-fluoro-3-pyridinyl)-N-[2-(2-methoxyethoxy)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-methyl-1,2,4-triazol-3-amine (PubChem CID 177157517) has the molecular formula C23H29BFN5O4 and a molecular weight of 469.33 g/mol. Its IUPAC name is 5-(6-fluoro-3-pyridinyl)-N-[2-(2-methoxyethoxy)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-methyl-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name5-(6-fluoro-3-pyridinyl)-N-[2-(2-methoxyethoxy)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-methyl-1,2,4-triazol-3-amine
PubChem CID177157517
Molecular FormulaC23H29BFN5O4
Molecular Weight469.33 g/mol
Exact Mass469.23
IUPAC Name5-(6-fluoro-3-pyridinyl)-N-[2-(2-methoxyethoxy)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-methyl-1,2,4-triazol-3-amine
SMILESCOCCOc1cc(B2OC(C)(C)C(C)(C)O2)ccc1Nc1nc(-c2ccc(F)nc2)nn1C
InChIInChI=1S/C23H29BFN5O4/c1-22(2)23(3,4)34-24(33-22)16-8-9-17(18(13-16)32-12-11-31-6)27-21-28-20(29-30(21)5)15-7-10-19(25)26-14-15/h7-10,13-14H,11-12H2,1-6H3,(H,27,28,29)
InChIKeyHAMQIKKUGVIBOE-UHFFFAOYSA-N
XLogP3.08
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.33
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(6-fluoro-3-pyridinyl)-N-[2-(2-methoxyethoxy)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-methyl-1,2,4-triazol-3-amine?
The IUPAC name of 5-(6-fluoro-3-pyridinyl)-N-[2-(2-methoxyethoxy)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-methyl-1,2,4-triazol-3-amine (CID 177157517) is 5-(6-fluoro-3-pyridinyl)-N-[2-(2-methoxyethoxy)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-methyl-1,2,4-triazol-3-amine.
What is the SMILES notation for 5-(6-fluoro-3-pyridinyl)-N-[2-(2-methoxyethoxy)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-methyl-1,2,4-triazol-3-amine?
The canonical SMILES for 5-(6-fluoro-3-pyridinyl)-N-[2-(2-methoxyethoxy)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-methyl-1,2,4-triazol-3-amine is COCCOc1cc(B2OC(C)(C)C(C)(C)O2)ccc1Nc1nc(-c2ccc(F)nc2)nn1C.
What is the InChIKey of 5-(6-fluoro-3-pyridinyl)-N-[2-(2-methoxyethoxy)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-methyl-1,2,4-triazol-3-amine?
The InChIKey is HAMQIKKUGVIBOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29BFN5O4/c1-22(2)23(3,4)34-24(33-22)16-8-9-17(18(13-16)32-12-11-31-6)27-21-28-20(29-30(21)5)15-7-10-19(25)26-14-15/h7-10,13-14H,11-12H2,1-6H3,(H,27,28,29).
What are the key properties of 5-(6-fluoro-3-pyridinyl)-N-[2-(2-methoxyethoxy)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-methyl-1,2,4-triazol-3-amine?
5-(6-fluoro-3-pyridinyl)-N-[2-(2-methoxyethoxy)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-methyl-1,2,4-triazol-3-amine has a molecular weight of 469.33 g/mol, XLogP of 3.08, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6-fluoro-3-pyridinyl)-N-[2-(2-methoxyethoxy)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-methyl-1,2,4-triazol-3-amine is sourced from PubChem (CID 177157517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).