6-[(5-bromotriazolo[4,5-b]pyrazin-3-yl)methyl]-7-fluoroquinoline;7-fluoro-6-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]quinoline;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole

C42H38BBrF2N16O2 — CID 157451823

IUPAC6-[(5-bromotriazolo[4,5-b]pyrazin-3-yl)methyl]-7-fluoroquinoline;7-fluoro-6-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]quinoline;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
SMILESCn1cc(-c2cnc3nnn(Cc4cc5cccnc5cc4F)c3n2)cn1.Cn1cc(B2OC(C)(C)C(C)(C)O2)cn1.Fc1cc2ncccc2cc1Cn1nnc2ncc(Br)nc21
InChIInChI=1S/C18H13FN8.C14H8BrFN6.C10H17BN2O2/c1-26-9-13(7-22-26)16-8-21-17-18(23-16)27(25-24-17)10-12-5-11-3-2-4-20-15(11)6-14(12)19;15-12-6-18-13-14(19-12)22(21-20-13)7-9-4-8-2-1-3-17-11(8)5-10(9)16;1-9(2)10(3,4)15-11(14-9)8-6-12-13(5)7-8/h2-9H,10H2,1H3;1-6H,7H2;6-7H,1-5H3
InChIKeyBSWVVJLUYGZFOF-UHFFFAOYSA-N
MW927.59 g/mol
LogP5.80
Rot. Bonds6

About 6-[(5-bromotriazolo[4,5-b]pyrazin-3-yl)methyl]-7-fluoroquinoline;7-fluoro-6-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]quinoline;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole

6-[(5-bromotriazolo[4,5-b]pyrazin-3-yl)methyl]-7-fluoroquinoline;7-fluoro-6-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]quinoline;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (PubChem CID 157451823) has the molecular formula C42H38BBrF2N16O2 and a molecular weight of 927.59 g/mol. Its IUPAC name is 6-[(5-bromotriazolo[4,5-b]pyrazin-3-yl)methyl]-7-fluoroquinoline;7-fluoro-6-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]quinoline;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.

Molecular Properties

Compound Name6-[(5-bromotriazolo[4,5-b]pyrazin-3-yl)methyl]-7-fluoroquinoline;7-fluoro-6-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]quinoline;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
PubChem CID157451823
Molecular FormulaC42H38BBrF2N16O2
Molecular Weight927.59 g/mol
Exact Mass926.26
IUPAC Name6-[(5-bromotriazolo[4,5-b]pyrazin-3-yl)methyl]-7-fluoroquinoline;7-fluoro-6-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]quinoline;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
SMILESCn1cc(-c2cnc3nnn(Cc4cc5cccnc5cc4F)c3n2)cn1.Cn1cc(B2OC(C)(C)C(C)(C)O2)cn1.Fc1cc2ncccc2cc1Cn1nnc2ncc(Br)nc21
InChIInChI=1S/C18H13FN8.C14H8BrFN6.C10H17BN2O2/c1-26-9-13(7-22-26)16-8-21-17-18(23-16)27(25-24-17)10-12-5-11-3-2-4-20-15(11)6-14(12)19;15-12-6-18-13-14(19-12)22(21-20-13)7-9-4-8-2-1-3-17-11(8)5-10(9)16;1-9(2)10(3,4)15-11(14-9)8-6-12-13(5)7-8/h2-9H,10H2,1H3;1-6H,7H2;6-7H,1-5H3
InChIKeyBSWVVJLUYGZFOF-UHFFFAOYSA-N
XLogP5.80
TPSA192.86 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds6
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500927.59
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze 6-[(5-bromotriazolo[4,5-b]pyrazin-3-yl)methyl]-7-fluoroquinoline;7-fluoro-6-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]quinoline;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole with MolForge

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Related Compounds

7-Fluoro-3-(1-methylpyrazol-4-yl)-6-[1-[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]ethyl]quinoline
CID 137645348
7-Fluoro-3-(1-methylpyrazol-4-yl)-6-[1-(5-pyridin-4-yltriazolo[4,5-b]pyrazin-3-yl)ethyl]quinoline
CID 137632523
5,7-Difluoro-3-(1-methylpyrazol-4-yl)-6-[1-(5-pyridin-4-yltriazolo[4,5-b]pyrazin-3-yl)ethyl]quinoline
CID 137652089
5,7-Difluoro-3-(1-methylpyrazol-4-yl)-6-[1-[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]ethyl]quinoline
CID 137661996
3-(4-Fluorophenyl)-6-[1-[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]ethyl]quinoline
CID 137655877
7-Fluoro-3-(4-fluorophenyl)-6-[1-[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]ethyl]quinoline
CID 137652846
5,7-Difluoro-3-(4-fluorophenyl)-6-[1-[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]ethyl]quinoline
CID 137659897
5,7-Difluoro-6-{6-[1-(1-methyl-piperidin-4-yl)-1H-pyrazol-4-yl]-imidazo[1,2-b]pyridazin-3-ylmethyl}-quinoline
CID 57917280
2-[2-[6-[2-[2-[6-[2-[2-(5,8-Dimethyl-[1,2,4]triazolo[1,5-a]pyrazin-2-yl)ethyl]quinolin-6-yl]-5,8-dimethyl-[1,2,4]triazolo[1,5-a]pyrazin-2-yl]ethyl]-3-fluoroquinolin-6-yl]-5,8-dimethyl-[1,2,4]triazolo[1,5-a]pyrazin-2-yl]ethyl]-7,8-dimethylquinoline
CID 124036193
7-fluoro-3-(1-methylpyrazol-4-yl)-6-[1-(6-quinolin-3-yl-2H-triazolo[4,5-b]pyrazin-5-yl)ethyl]quinoline
CID 141370359
6-[1-(5-Bromotriazolo[4,5-b]pyrazin-3-yl)ethyl]-5,7-difluoro-3-(1-methylpyrazol-4-yl)quinoline
CID 141456381
3-[3-[1-[5,7-Difluoro-3-(1-methylpyrazol-4-yl)quinolin-6-yl]ethyl]triazolo[4,5-b]pyrazin-5-yl]pyridin-2-amine
CID 141456385

Frequently Asked Questions

What is the IUPAC name of 6-[(5-bromotriazolo[4,5-b]pyrazin-3-yl)methyl]-7-fluoroquinoline;7-fluoro-6-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]quinoline;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
The IUPAC name of 6-[(5-bromotriazolo[4,5-b]pyrazin-3-yl)methyl]-7-fluoroquinoline;7-fluoro-6-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]quinoline;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (CID 157451823) is 6-[(5-bromotriazolo[4,5-b]pyrazin-3-yl)methyl]-7-fluoroquinoline;7-fluoro-6-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]quinoline;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.
What is the SMILES notation for 6-[(5-bromotriazolo[4,5-b]pyrazin-3-yl)methyl]-7-fluoroquinoline;7-fluoro-6-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]quinoline;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
The canonical SMILES for 6-[(5-bromotriazolo[4,5-b]pyrazin-3-yl)methyl]-7-fluoroquinoline;7-fluoro-6-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]quinoline;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is Cn1cc(-c2cnc3nnn(Cc4cc5cccnc5cc4F)c3n2)cn1.Cn1cc(B2OC(C)(C)C(C)(C)O2)cn1.Fc1cc2ncccc2cc1Cn1nnc2ncc(Br)nc21.
What is the InChIKey of 6-[(5-bromotriazolo[4,5-b]pyrazin-3-yl)methyl]-7-fluoroquinoline;7-fluoro-6-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]quinoline;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
The InChIKey is BSWVVJLUYGZFOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13FN8.C14H8BrFN6.C10H17BN2O2/c1-26-9-13(7-22-26)16-8-21-17-18(23-16)27(25-24-17)10-12-5-11-3-2-4-20-15(11)6-14(12)19;15-12-6-18-13-14(19-12)22(21-20-13)7-9-4-8-2-1-3-17-11(8)5-10(9)16;1-9(2)10(3,4)15-11(14-9)8-6-12-13(5)7-8/h2-9H,10H2,1H3;1-6H,7H2;6-7H,1-5H3.
What are the key properties of 6-[(5-bromotriazolo[4,5-b]pyrazin-3-yl)methyl]-7-fluoroquinoline;7-fluoro-6-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]quinoline;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
6-[(5-bromotriazolo[4,5-b]pyrazin-3-yl)methyl]-7-fluoroquinoline;7-fluoro-6-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]quinoline;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole has a molecular weight of 927.59 g/mol, XLogP of 5.80, 6 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(5-bromotriazolo[4,5-b]pyrazin-3-yl)methyl]-7-fluoroquinoline;7-fluoro-6-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]quinoline;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is sourced from PubChem (CID 157451823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).