2-bromo-4-(cyclopropylmethyl)pyrido[2,3-b]pyrazin-3-one;4-(cyclopropylmethyl)-2-(4-fluoro-2-methylphenyl)pyrido[2,3-b]pyrazin-3-one;(4-fluoro-2-methylphenyl)boronic acid

C36H34BBrF2N6O4 — CID 159353378

IUPAC2-bromo-4-(cyclopropylmethyl)pyrido[2,3-b]pyrazin-3-one;4-(cyclopropylmethyl)-2-(4-fluoro-2-methylphenyl)pyrido[2,3-b]pyrazin-3-one;(4-fluoro-2-methylphenyl)boronic acid
SMILESCc1cc(F)ccc1-c1nc2cccnc2n(CC2CC2)c1=O.Cc1cc(F)ccc1B(O)O.O=c1c(Br)nc2cccnc2n1CC1CC1
InChIInChI=1S/C18H16FN3O.C11H10BrN3O.C7H8BFO2/c1-11-9-13(19)6-7-14(11)16-18(23)22(10-12-4-5-12)17-15(21-16)3-2-8-20-17;12-9-11(16)15(6-7-3-4-7)10-8(14-9)2-1-5-13-10;1-5-4-6(9)2-3-7(5)8(10)11/h2-3,6-9,12H,4-5,10H2,1H3;1-2,5,7H,3-4,6H2;2-4,10-11H,1H3
InChIKeyLHPOJOUYFHRIJL-UHFFFAOYSA-N
MW743.42 g/mol
LogP5.09
Rot. Bonds6

About 2-bromo-4-(cyclopropylmethyl)pyrido[2,3-b]pyrazin-3-one;4-(cyclopropylmethyl)-2-(4-fluoro-2-methylphenyl)pyrido[2,3-b]pyrazin-3-one;(4-fluoro-2-methylphenyl)boronic acid

2-bromo-4-(cyclopropylmethyl)pyrido[2,3-b]pyrazin-3-one;4-(cyclopropylmethyl)-2-(4-fluoro-2-methylphenyl)pyrido[2,3-b]pyrazin-3-one;(4-fluoro-2-methylphenyl)boronic acid (PubChem CID 159353378) has the molecular formula C36H34BBrF2N6O4 and a molecular weight of 743.42 g/mol. Its IUPAC name is 2-bromo-4-(cyclopropylmethyl)pyrido[2,3-b]pyrazin-3-one;4-(cyclopropylmethyl)-2-(4-fluoro-2-methylphenyl)pyrido[2,3-b]pyrazin-3-one;(4-fluoro-2-methylphenyl)boronic acid.

Molecular Properties

Compound Name2-bromo-4-(cyclopropylmethyl)pyrido[2,3-b]pyrazin-3-one;4-(cyclopropylmethyl)-2-(4-fluoro-2-methylphenyl)pyrido[2,3-b]pyrazin-3-one;(4-fluoro-2-methylphenyl)boronic acid
PubChem CID159353378
Molecular FormulaC36H34BBrF2N6O4
Molecular Weight743.42 g/mol
Exact Mass742.19
IUPAC Name2-bromo-4-(cyclopropylmethyl)pyrido[2,3-b]pyrazin-3-one;4-(cyclopropylmethyl)-2-(4-fluoro-2-methylphenyl)pyrido[2,3-b]pyrazin-3-one;(4-fluoro-2-methylphenyl)boronic acid
SMILESCc1cc(F)ccc1-c1nc2cccnc2n(CC2CC2)c1=O.Cc1cc(F)ccc1B(O)O.O=c1c(Br)nc2cccnc2n1CC1CC1
InChIInChI=1S/C18H16FN3O.C11H10BrN3O.C7H8BFO2/c1-11-9-13(19)6-7-14(11)16-18(23)22(10-12-4-5-12)17-15(21-16)3-2-8-20-17;12-9-11(16)15(6-7-3-4-7)10-8(14-9)2-1-5-13-10;1-5-4-6(9)2-3-7(5)8(10)11/h2-3,6-9,12H,4-5,10H2,1H3;1-2,5,7H,3-4,6H2;2-4,10-11H,1H3
InChIKeyLHPOJOUYFHRIJL-UHFFFAOYSA-N
XLogP5.09
TPSA136.02 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500743.42
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

3-(cyclopropylmethyl)-2-[[2-(2,5-difluorophenyl)-4-methylimidazol-1-yl]methyl]imidazo[4,5-b]pyridine
CID 22379858
3-(cyclopropylmethyl)-2-[[2-(2,5-difluorophenyl)imidazol-1-yl]methyl]imidazo[4,5-b]pyridine
CID 20812062
8-(cyclopropylmethyl)-4-(4-fluoro-2-methylphenyl)-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-one
CID 10291745
2-(3-ethylimidazo[4,5-b]pyridin-2-yl)-5-fluorophenol
CID 136789710
1-(cyclopropylmethyl)-3-pyridin-2-yl-1,8-naphthyridin-2-one
CID 14941474
2-bromo-4-cyclopropylpyrido[2,3-b]pyrazin-3-one
CID 58103199
4-cyclopropyl-2-(2-hydroxy-4-methylphenyl)pyrido[2,3-b]pyrazin-3-one
CID 137211742
2-(chloromethyl)-3-(cyclopropylmethyl)imidazo[4,5-b]pyridine
CID 69065688
3-[[1-(3,5-difluorophenyl)sulfonylpiperidin-3-yl]methyl]-2-methylimidazo[4,5-b]pyridine
CID 91904216
N-[[3-(cyclopropylmethyl)imidazo[4,5-b]pyridin-2-yl]methyl]-N,2-dimethylbenzamide
CID 18734184
2-(3-fluorophenyl)-3-(oxolan-2-ylmethyl)imidazo[4,5-b]pyridine
CID 117166729
3-[[1-(5-bromo-3-fluoro-2-pyridinyl)piperidin-4-yl]methyl]-7-fluoro-2-methylquinazolin-4-one
CID 163345012

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-(cyclopropylmethyl)pyrido[2,3-b]pyrazin-3-one;4-(cyclopropylmethyl)-2-(4-fluoro-2-methylphenyl)pyrido[2,3-b]pyrazin-3-one;(4-fluoro-2-methylphenyl)boronic acid?
The IUPAC name of 2-bromo-4-(cyclopropylmethyl)pyrido[2,3-b]pyrazin-3-one;4-(cyclopropylmethyl)-2-(4-fluoro-2-methylphenyl)pyrido[2,3-b]pyrazin-3-one;(4-fluoro-2-methylphenyl)boronic acid (CID 159353378) is 2-bromo-4-(cyclopropylmethyl)pyrido[2,3-b]pyrazin-3-one;4-(cyclopropylmethyl)-2-(4-fluoro-2-methylphenyl)pyrido[2,3-b]pyrazin-3-one;(4-fluoro-2-methylphenyl)boronic acid.
What is the SMILES notation for 2-bromo-4-(cyclopropylmethyl)pyrido[2,3-b]pyrazin-3-one;4-(cyclopropylmethyl)-2-(4-fluoro-2-methylphenyl)pyrido[2,3-b]pyrazin-3-one;(4-fluoro-2-methylphenyl)boronic acid?
The canonical SMILES for 2-bromo-4-(cyclopropylmethyl)pyrido[2,3-b]pyrazin-3-one;4-(cyclopropylmethyl)-2-(4-fluoro-2-methylphenyl)pyrido[2,3-b]pyrazin-3-one;(4-fluoro-2-methylphenyl)boronic acid is Cc1cc(F)ccc1-c1nc2cccnc2n(CC2CC2)c1=O.Cc1cc(F)ccc1B(O)O.O=c1c(Br)nc2cccnc2n1CC1CC1.
What is the InChIKey of 2-bromo-4-(cyclopropylmethyl)pyrido[2,3-b]pyrazin-3-one;4-(cyclopropylmethyl)-2-(4-fluoro-2-methylphenyl)pyrido[2,3-b]pyrazin-3-one;(4-fluoro-2-methylphenyl)boronic acid?
The InChIKey is LHPOJOUYFHRIJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FN3O.C11H10BrN3O.C7H8BFO2/c1-11-9-13(19)6-7-14(11)16-18(23)22(10-12-4-5-12)17-15(21-16)3-2-8-20-17;12-9-11(16)15(6-7-3-4-7)10-8(14-9)2-1-5-13-10;1-5-4-6(9)2-3-7(5)8(10)11/h2-3,6-9,12H,4-5,10H2,1H3;1-2,5,7H,3-4,6H2;2-4,10-11H,1H3.
What are the key properties of 2-bromo-4-(cyclopropylmethyl)pyrido[2,3-b]pyrazin-3-one;4-(cyclopropylmethyl)-2-(4-fluoro-2-methylphenyl)pyrido[2,3-b]pyrazin-3-one;(4-fluoro-2-methylphenyl)boronic acid?
2-bromo-4-(cyclopropylmethyl)pyrido[2,3-b]pyrazin-3-one;4-(cyclopropylmethyl)-2-(4-fluoro-2-methylphenyl)pyrido[2,3-b]pyrazin-3-one;(4-fluoro-2-methylphenyl)boronic acid has a molecular weight of 743.42 g/mol, XLogP of 5.09, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-(cyclopropylmethyl)pyrido[2,3-b]pyrazin-3-one;4-(cyclopropylmethyl)-2-(4-fluoro-2-methylphenyl)pyrido[2,3-b]pyrazin-3-one;(4-fluoro-2-methylphenyl)boronic acid is sourced from PubChem (CID 159353378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).