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

C46H52BBrF2N14O8 — CID 159027486

IUPAC5-bromo-N-(2-methyltetrazol-5-yl)pyridin-2-amine;(5S)-3-[3-fluoro-4-[6-[(2-methyltetrazol-5-yl)amino]-3-pyridinyl]phenyl]-5-(3-oxobutyl)-1,3-oxazolidin-2-one;(5S)-3-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-5-(3-oxobutyl)-1,3-oxazolidin-2-one
SMILESCC(=O)CC[C@H]1CN(c2ccc(-c3ccc(Nc4nnn(C)n4)nc3)c(F)c2)C(=O)O1.CC(=O)CC[C@H]1CN(c2ccc(B3OC(C)(C)C(C)(C)O3)c(F)c2)C(=O)O1.Cn1nnc(Nc2ccc(Br)cn2)n1
InChIInChI=1S/C20H20FN7O3.C19H25BFNO5.C7H7BrN6/c1-12(29)3-6-15-11-28(20(30)31-15)14-5-7-16(17(21)9-14)13-4-8-18(22-10-13)23-19-24-26-27(2)25-19;1-12(23)6-8-14-11-22(17(24)25-14)13-7-9-15(16(21)10-13)20-26-18(2,3)19(4,5)27-20;1-14-12-7(11-13-14)10-6-3-2-5(8)4-9-6/h4-5,7-10,15H,3,6,11H2,1-2H3,(H,22,23,25);7,9-10,14H,6,8,11H2,1-5H3;2-4H,1H3,(H,9,10,12)/t15-;14-;/m00./s1
InChIKeyJULPZCAEUSAWPL-DHUXJFKJSA-N
MW1057.72 g/mol
LogP6.78
Rot. Bonds14

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

5-bromo-N-(2-methyltetrazol-5-yl)pyridin-2-amine;(5S)-3-[3-fluoro-4-[6-[(2-methyltetrazol-5-yl)amino]-3-pyridinyl]phenyl]-5-(3-oxobutyl)-1,3-oxazolidin-2-one;(5S)-3-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-5-(3-oxobutyl)-1,3-oxazolidin-2-one (PubChem CID 159027486) has the molecular formula C46H52BBrF2N14O8 and a molecular weight of 1057.72 g/mol. Its IUPAC name is 5-bromo-N-(2-methyltetrazol-5-yl)pyridin-2-amine;(5S)-3-[3-fluoro-4-[6-[(2-methyltetrazol-5-yl)amino]-3-pyridinyl]phenyl]-5-(3-oxobutyl)-1,3-oxazolidin-2-one;(5S)-3-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-5-(3-oxobutyl)-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name5-bromo-N-(2-methyltetrazol-5-yl)pyridin-2-amine;(5S)-3-[3-fluoro-4-[6-[(2-methyltetrazol-5-yl)amino]-3-pyridinyl]phenyl]-5-(3-oxobutyl)-1,3-oxazolidin-2-one;(5S)-3-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-5-(3-oxobutyl)-1,3-oxazolidin-2-one
PubChem CID159027486
Molecular FormulaC46H52BBrF2N14O8
Molecular Weight1057.72 g/mol
Exact Mass1056.33
IUPAC Name5-bromo-N-(2-methyltetrazol-5-yl)pyridin-2-amine;(5S)-3-[3-fluoro-4-[6-[(2-methyltetrazol-5-yl)amino]-3-pyridinyl]phenyl]-5-(3-oxobutyl)-1,3-oxazolidin-2-one;(5S)-3-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-5-(3-oxobutyl)-1,3-oxazolidin-2-one
SMILESCC(=O)CC[C@H]1CN(c2ccc(-c3ccc(Nc4nnn(C)n4)nc3)c(F)c2)C(=O)O1.CC(=O)CC[C@H]1CN(c2ccc(B3OC(C)(C)C(C)(C)O3)c(F)c2)C(=O)O1.Cn1nnc(Nc2ccc(Br)cn2)n1
InChIInChI=1S/C20H20FN7O3.C19H25BFNO5.C7H7BrN6/c1-12(29)3-6-15-11-28(20(30)31-15)14-5-7-16(17(21)9-14)13-4-8-18(22-10-13)23-19-24-26-27(2)25-19;1-12(23)6-8-14-11-22(17(24)25-14)13-7-9-15(16(21)10-13)20-26-18(2,3)19(4,5)27-20;1-14-12-7(11-13-14)10-6-3-2-5(8)4-9-6/h4-5,7-10,15H,3,6,11H2,1-2H3,(H,22,23,25);7,9-10,14H,6,8,11H2,1-5H3;2-4H,1H3,(H,9,10,12)/t15-;14-;/m00./s1
InChIKeyJULPZCAEUSAWPL-DHUXJFKJSA-N
XLogP6.78
TPSA248.72 Ų
H-Bond Donors2
H-Bond Acceptors20
Rotatable Bonds14
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001057.72
LogP ≤ 56.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-(2-methyltetrazol-5-yl)pyridin-2-amine;(5S)-3-[3-fluoro-4-[6-[(2-methyltetrazol-5-yl)amino]-3-pyridinyl]phenyl]-5-(3-oxobutyl)-1,3-oxazolidin-2-one;(5S)-3-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-5-(3-oxobutyl)-1,3-oxazolidin-2-one?
The IUPAC name of 5-bromo-N-(2-methyltetrazol-5-yl)pyridin-2-amine;(5S)-3-[3-fluoro-4-[6-[(2-methyltetrazol-5-yl)amino]-3-pyridinyl]phenyl]-5-(3-oxobutyl)-1,3-oxazolidin-2-one;(5S)-3-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-5-(3-oxobutyl)-1,3-oxazolidin-2-one (CID 159027486) is 5-bromo-N-(2-methyltetrazol-5-yl)pyridin-2-amine;(5S)-3-[3-fluoro-4-[6-[(2-methyltetrazol-5-yl)amino]-3-pyridinyl]phenyl]-5-(3-oxobutyl)-1,3-oxazolidin-2-one;(5S)-3-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-5-(3-oxobutyl)-1,3-oxazolidin-2-one.
What is the SMILES notation for 5-bromo-N-(2-methyltetrazol-5-yl)pyridin-2-amine;(5S)-3-[3-fluoro-4-[6-[(2-methyltetrazol-5-yl)amino]-3-pyridinyl]phenyl]-5-(3-oxobutyl)-1,3-oxazolidin-2-one;(5S)-3-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-5-(3-oxobutyl)-1,3-oxazolidin-2-one?
The canonical SMILES for 5-bromo-N-(2-methyltetrazol-5-yl)pyridin-2-amine;(5S)-3-[3-fluoro-4-[6-[(2-methyltetrazol-5-yl)amino]-3-pyridinyl]phenyl]-5-(3-oxobutyl)-1,3-oxazolidin-2-one;(5S)-3-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-5-(3-oxobutyl)-1,3-oxazolidin-2-one is CC(=O)CC[C@H]1CN(c2ccc(-c3ccc(Nc4nnn(C)n4)nc3)c(F)c2)C(=O)O1.CC(=O)CC[C@H]1CN(c2ccc(B3OC(C)(C)C(C)(C)O3)c(F)c2)C(=O)O1.Cn1nnc(Nc2ccc(Br)cn2)n1.
What is the InChIKey of 5-bromo-N-(2-methyltetrazol-5-yl)pyridin-2-amine;(5S)-3-[3-fluoro-4-[6-[(2-methyltetrazol-5-yl)amino]-3-pyridinyl]phenyl]-5-(3-oxobutyl)-1,3-oxazolidin-2-one;(5S)-3-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-5-(3-oxobutyl)-1,3-oxazolidin-2-one?
The InChIKey is JULPZCAEUSAWPL-DHUXJFKJSA-N. The full InChI is InChI=1S/C20H20FN7O3.C19H25BFNO5.C7H7BrN6/c1-12(29)3-6-15-11-28(20(30)31-15)14-5-7-16(17(21)9-14)13-4-8-18(22-10-13)23-19-24-26-27(2)25-19;1-12(23)6-8-14-11-22(17(24)25-14)13-7-9-15(16(21)10-13)20-26-18(2,3)19(4,5)27-20;1-14-12-7(11-13-14)10-6-3-2-5(8)4-9-6/h4-5,7-10,15H,3,6,11H2,1-2H3,(H,22,23,25);7,9-10,14H,6,8,11H2,1-5H3;2-4H,1H3,(H,9,10,12)/t15-;14-;/m00./s1.
What are the key properties of 5-bromo-N-(2-methyltetrazol-5-yl)pyridin-2-amine;(5S)-3-[3-fluoro-4-[6-[(2-methyltetrazol-5-yl)amino]-3-pyridinyl]phenyl]-5-(3-oxobutyl)-1,3-oxazolidin-2-one;(5S)-3-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-5-(3-oxobutyl)-1,3-oxazolidin-2-one?
5-bromo-N-(2-methyltetrazol-5-yl)pyridin-2-amine;(5S)-3-[3-fluoro-4-[6-[(2-methyltetrazol-5-yl)amino]-3-pyridinyl]phenyl]-5-(3-oxobutyl)-1,3-oxazolidin-2-one;(5S)-3-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-5-(3-oxobutyl)-1,3-oxazolidin-2-one has a molecular weight of 1057.72 g/mol, XLogP of 6.78, 14 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-(2-methyltetrazol-5-yl)pyridin-2-amine;(5S)-3-[3-fluoro-4-[6-[(2-methyltetrazol-5-yl)amino]-3-pyridinyl]phenyl]-5-(3-oxobutyl)-1,3-oxazolidin-2-one;(5S)-3-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-5-(3-oxobutyl)-1,3-oxazolidin-2-one is sourced from PubChem (CID 159027486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).