5-bromo-N-(2-methyltriazol-4-yl)pyridin-2-amine;(5R)-3-[3-fluoro-4-[6-[(2-methyltriazol-4-yl)amino]-3-pyridinyl]phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one;(5R)-3-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one

C42H46BBrF2N12O8 — CID 159023389

IUPAC5-bromo-N-(2-methyltriazol-4-yl)pyridin-2-amine;(5R)-3-[3-fluoro-4-[6-[(2-methyltriazol-4-yl)amino]-3-pyridinyl]phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one;(5R)-3-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one
SMILESCC1(C)OB(c2ccc(N3C[C@H](CO)OC3=O)cc2F)OC1(C)C.Cn1ncc(Nc2ccc(-c3ccc(N4C[C@H](CO)OC4=O)cc3F)cn2)n1.Cn1ncc(Nc2ccc(Br)cn2)n1
InChIInChI=1S/C18H17FN6O3.C16H21BFNO5.C8H8BrN5/c1-24-21-8-17(23-24)22-16-5-2-11(7-20-16)14-4-3-12(6-15(14)19)25-9-13(10-26)28-18(25)27;1-15(2)16(3,4)24-17(23-15)12-6-5-10(7-13(12)18)19-8-11(9-20)22-14(19)21;1-14-11-5-8(13-14)12-7-3-2-6(9)4-10-7/h2-8,13,26H,9-10H2,1H3,(H,20,22,23);5-7,11,20H,8-9H2,1-4H3;2-5H,1H3,(H,10,12,13)/t13-;11-;/m11./s1
InChIKeyJTZHCOACODBFIS-IOAAJXMHSA-N
MW975.62 g/mol
LogP5.24
Rot. Bonds10

About 5-bromo-N-(2-methyltriazol-4-yl)pyridin-2-amine;(5R)-3-[3-fluoro-4-[6-[(2-methyltriazol-4-yl)amino]-3-pyridinyl]phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one;(5R)-3-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one

5-bromo-N-(2-methyltriazol-4-yl)pyridin-2-amine;(5R)-3-[3-fluoro-4-[6-[(2-methyltriazol-4-yl)amino]-3-pyridinyl]phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one;(5R)-3-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one (PubChem CID 159023389) has the molecular formula C42H46BBrF2N12O8 and a molecular weight of 975.62 g/mol. Its IUPAC name is 5-bromo-N-(2-methyltriazol-4-yl)pyridin-2-amine;(5R)-3-[3-fluoro-4-[6-[(2-methyltriazol-4-yl)amino]-3-pyridinyl]phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one;(5R)-3-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name5-bromo-N-(2-methyltriazol-4-yl)pyridin-2-amine;(5R)-3-[3-fluoro-4-[6-[(2-methyltriazol-4-yl)amino]-3-pyridinyl]phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one;(5R)-3-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one
PubChem CID159023389
Molecular FormulaC42H46BBrF2N12O8
Molecular Weight975.62 g/mol
Exact Mass974.28
IUPAC Name5-bromo-N-(2-methyltriazol-4-yl)pyridin-2-amine;(5R)-3-[3-fluoro-4-[6-[(2-methyltriazol-4-yl)amino]-3-pyridinyl]phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one;(5R)-3-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one
SMILESCC1(C)OB(c2ccc(N3C[C@H](CO)OC3=O)cc2F)OC1(C)C.Cn1ncc(Nc2ccc(-c3ccc(N4C[C@H](CO)OC4=O)cc3F)cn2)n1.Cn1ncc(Nc2ccc(Br)cn2)n1
InChIInChI=1S/C18H17FN6O3.C16H21BFNO5.C8H8BrN5/c1-24-21-8-17(23-24)22-16-5-2-11(7-20-16)14-4-3-12(6-15(14)19)25-9-13(10-26)28-18(25)27;1-15(2)16(3,4)24-17(23-15)12-6-5-10(7-13(12)18)19-8-11(9-20)22-14(19)21;1-14-11-5-8(13-14)12-7-3-2-6(9)4-10-7/h2-8,13,26H,9-10H2,1H3,(H,20,22,23);5-7,11,20H,8-9H2,1-4H3;2-5H,1H3,(H,10,12,13)/t13-;11-;/m11./s1
InChIKeyJTZHCOACODBFIS-IOAAJXMHSA-N
XLogP5.24
TPSA229.26 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds10
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500975.62
LogP ≤ 55.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze 5-bromo-N-(2-methyltriazol-4-yl)pyridin-2-amine;(5R)-3-[3-fluoro-4-[6-[(2-methyltriazol-4-yl)amino]-3-pyridinyl]phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one;(5R)-3-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-(2-methyltriazol-4-yl)pyridin-2-amine;(5R)-3-[3-fluoro-4-[6-[(2-methyltriazol-4-yl)amino]-3-pyridinyl]phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one;(5R)-3-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one?
The IUPAC name of 5-bromo-N-(2-methyltriazol-4-yl)pyridin-2-amine;(5R)-3-[3-fluoro-4-[6-[(2-methyltriazol-4-yl)amino]-3-pyridinyl]phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one;(5R)-3-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one (CID 159023389) is 5-bromo-N-(2-methyltriazol-4-yl)pyridin-2-amine;(5R)-3-[3-fluoro-4-[6-[(2-methyltriazol-4-yl)amino]-3-pyridinyl]phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one;(5R)-3-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one.
What is the SMILES notation for 5-bromo-N-(2-methyltriazol-4-yl)pyridin-2-amine;(5R)-3-[3-fluoro-4-[6-[(2-methyltriazol-4-yl)amino]-3-pyridinyl]phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one;(5R)-3-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one?
The canonical SMILES for 5-bromo-N-(2-methyltriazol-4-yl)pyridin-2-amine;(5R)-3-[3-fluoro-4-[6-[(2-methyltriazol-4-yl)amino]-3-pyridinyl]phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one;(5R)-3-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one is CC1(C)OB(c2ccc(N3C[C@H](CO)OC3=O)cc2F)OC1(C)C.Cn1ncc(Nc2ccc(-c3ccc(N4C[C@H](CO)OC4=O)cc3F)cn2)n1.Cn1ncc(Nc2ccc(Br)cn2)n1.
What is the InChIKey of 5-bromo-N-(2-methyltriazol-4-yl)pyridin-2-amine;(5R)-3-[3-fluoro-4-[6-[(2-methyltriazol-4-yl)amino]-3-pyridinyl]phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one;(5R)-3-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one?
The InChIKey is JTZHCOACODBFIS-IOAAJXMHSA-N. The full InChI is InChI=1S/C18H17FN6O3.C16H21BFNO5.C8H8BrN5/c1-24-21-8-17(23-24)22-16-5-2-11(7-20-16)14-4-3-12(6-15(14)19)25-9-13(10-26)28-18(25)27;1-15(2)16(3,4)24-17(23-15)12-6-5-10(7-13(12)18)19-8-11(9-20)22-14(19)21;1-14-11-5-8(13-14)12-7-3-2-6(9)4-10-7/h2-8,13,26H,9-10H2,1H3,(H,20,22,23);5-7,11,20H,8-9H2,1-4H3;2-5H,1H3,(H,10,12,13)/t13-;11-;/m11./s1.
What are the key properties of 5-bromo-N-(2-methyltriazol-4-yl)pyridin-2-amine;(5R)-3-[3-fluoro-4-[6-[(2-methyltriazol-4-yl)amino]-3-pyridinyl]phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one;(5R)-3-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one?
5-bromo-N-(2-methyltriazol-4-yl)pyridin-2-amine;(5R)-3-[3-fluoro-4-[6-[(2-methyltriazol-4-yl)amino]-3-pyridinyl]phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one;(5R)-3-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one has a molecular weight of 975.62 g/mol, XLogP of 5.24, 10 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-(2-methyltriazol-4-yl)pyridin-2-amine;(5R)-3-[3-fluoro-4-[6-[(2-methyltriazol-4-yl)amino]-3-pyridinyl]phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one;(5R)-3-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one is sourced from PubChem (CID 159023389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).