N-[3-(3-chloroquinoxaline-6-carbonyl)phenyl]-2,2-dimethylpropanamide;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(3-pyridin-3-ylquinoxaline-6-carbonyl)phenyl]urea;2,2-dimethyl-N-[3-(3-pyridin-3-ylquinoxaline-6-carbonyl)phenyl]propanamide;methane;pyridin-3-ylboronic acid

C79H67BCl2F3N13O8 — CID 167569169

IUPACN-[3-(3-chloroquinoxaline-6-carbonyl)phenyl]-2,2-dimethylpropanamide;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(3-pyridin-3-ylquinoxaline-6-carbonyl)phenyl]urea;2,2-dimethyl-N-[3-(3-pyridin-3-ylquinoxaline-6-carbonyl)phenyl]propanamide;methane;pyridin-3-ylboronic acid
SMILESC.CC(C)(C)C(=O)Nc1cccc(C(=O)c2ccc3ncc(-c4cccnc4)nc3c2)c1.CC(C)(C)C(=O)Nc1cccc(C(=O)c2ccc3ncc(Cl)nc3c2)c1.O=C(Nc1cccc(C(=O)c2ccc3ncc(-c4cccnc4)nc3c2)c1)Nc1ccc(Cl)c(C(F)(F)F)c1.OB(O)c1cccnc1
InChIInChI=1S/C28H17ClF3N5O2.C25H22N4O2.C20H18ClN3O2.C5H6BNO2.CH4/c29-22-8-7-20(13-21(22)28(30,31)32)36-27(39)35-19-5-1-3-16(11-19)26(38)17-6-9-23-24(12-17)37-25(15-34-23)18-4-2-10-33-14-18;1-25(2,3)24(31)28-19-8-4-6-16(12-19)23(30)17-9-10-20-21(13-17)29-22(15-27-20)18-7-5-11-26-14-18;1-20(2,3)19(26)23-14-6-4-5-12(9-14)18(25)13-7-8-15-16(10-13)24-17(21)11-22-15;8-6(9)5-2-1-3-7-4-5;/h1-15H,(H2,35,36,39);4-15H,1-3H3,(H,28,31);4-11H,1-3H3,(H,23,26);1-4,8-9H;1H4
InChIKeyFRFCJMYQRYEETL-UHFFFAOYSA-N
MW1465.20 g/mol
LogP16.04
Rot. Bonds13

About N-[3-(3-chloroquinoxaline-6-carbonyl)phenyl]-2,2-dimethylpropanamide;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(3-pyridin-3-ylquinoxaline-6-carbonyl)phenyl]urea;2,2-dimethyl-N-[3-(3-pyridin-3-ylquinoxaline-6-carbonyl)phenyl]propanamide;methane;pyridin-3-ylboronic acid

N-[3-(3-chloroquinoxaline-6-carbonyl)phenyl]-2,2-dimethylpropanamide;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(3-pyridin-3-ylquinoxaline-6-carbonyl)phenyl]urea;2,2-dimethyl-N-[3-(3-pyridin-3-ylquinoxaline-6-carbonyl)phenyl]propanamide;methane;pyridin-3-ylboronic acid (PubChem CID 167569169) has the molecular formula C79H67BCl2F3N13O8 and a molecular weight of 1465.20 g/mol. Its IUPAC name is N-[3-(3-chloroquinoxaline-6-carbonyl)phenyl]-2,2-dimethylpropanamide;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(3-pyridin-3-ylquinoxaline-6-carbonyl)phenyl]urea;2,2-dimethyl-N-[3-(3-pyridin-3-ylquinoxaline-6-carbonyl)phenyl]propanamide;methane;pyridin-3-ylboronic acid.

Molecular Properties

Compound NameN-[3-(3-chloroquinoxaline-6-carbonyl)phenyl]-2,2-dimethylpropanamide;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(3-pyridin-3-ylquinoxaline-6-carbonyl)phenyl]urea;2,2-dimethyl-N-[3-(3-pyridin-3-ylquinoxaline-6-carbonyl)phenyl]propanamide;methane;pyridin-3-ylboronic acid
PubChem CID167569169
Molecular FormulaC79H67BCl2F3N13O8
Molecular Weight1465.20 g/mol
Exact Mass1463.47
IUPAC NameN-[3-(3-chloroquinoxaline-6-carbonyl)phenyl]-2,2-dimethylpropanamide;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(3-pyridin-3-ylquinoxaline-6-carbonyl)phenyl]urea;2,2-dimethyl-N-[3-(3-pyridin-3-ylquinoxaline-6-carbonyl)phenyl]propanamide;methane;pyridin-3-ylboronic acid
SMILESC.CC(C)(C)C(=O)Nc1cccc(C(=O)c2ccc3ncc(-c4cccnc4)nc3c2)c1.CC(C)(C)C(=O)Nc1cccc(C(=O)c2ccc3ncc(Cl)nc3c2)c1.O=C(Nc1cccc(C(=O)c2ccc3ncc(-c4cccnc4)nc3c2)c1)Nc1ccc(Cl)c(C(F)(F)F)c1.OB(O)c1cccnc1
InChIInChI=1S/C28H17ClF3N5O2.C25H22N4O2.C20H18ClN3O2.C5H6BNO2.CH4/c29-22-8-7-20(13-21(22)28(30,31)32)36-27(39)35-19-5-1-3-16(11-19)26(38)17-6-9-23-24(12-17)37-25(15-34-23)18-4-2-10-33-14-18;1-25(2,3)24(31)28-19-8-4-6-16(12-19)23(30)17-9-10-20-21(13-17)29-22(15-27-20)18-7-5-11-26-14-18;1-20(2,3)19(26)23-14-6-4-5-12(9-14)18(25)13-7-8-15-16(10-13)24-17(21)11-22-15;8-6(9)5-2-1-3-7-4-5;/h1-15H,(H2,35,36,39);4-15H,1-3H3,(H,28,31);4-11H,1-3H3,(H,23,26);1-4,8-9H;1H4
InChIKeyFRFCJMYQRYEETL-UHFFFAOYSA-N
XLogP16.04
TPSA307.01 Ų
H-Bond Donors6
H-Bond Acceptors17
Rotatable Bonds13
Heavy Atoms106
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001465.20
LogP ≤ 516.04
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze N-[3-(3-chloroquinoxaline-6-carbonyl)phenyl]-2,2-dimethylpropanamide;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(3-pyridin-3-ylquinoxaline-6-carbonyl)phenyl]urea;2,2-dimethyl-N-[3-(3-pyridin-3-ylquinoxaline-6-carbonyl)phenyl]propanamide;methane;pyridin-3-ylboronic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-(3-chloroquinoxaline-6-carbonyl)phenyl]-2,2-dimethylpropanamide;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(3-pyridin-3-ylquinoxaline-6-carbonyl)phenyl]urea;2,2-dimethyl-N-[3-(3-pyridin-3-ylquinoxaline-6-carbonyl)phenyl]propanamide;methane;pyridin-3-ylboronic acid?
The IUPAC name of N-[3-(3-chloroquinoxaline-6-carbonyl)phenyl]-2,2-dimethylpropanamide;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(3-pyridin-3-ylquinoxaline-6-carbonyl)phenyl]urea;2,2-dimethyl-N-[3-(3-pyridin-3-ylquinoxaline-6-carbonyl)phenyl]propanamide;methane;pyridin-3-ylboronic acid (CID 167569169) is N-[3-(3-chloroquinoxaline-6-carbonyl)phenyl]-2,2-dimethylpropanamide;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(3-pyridin-3-ylquinoxaline-6-carbonyl)phenyl]urea;2,2-dimethyl-N-[3-(3-pyridin-3-ylquinoxaline-6-carbonyl)phenyl]propanamide;methane;pyridin-3-ylboronic acid.
What is the SMILES notation for N-[3-(3-chloroquinoxaline-6-carbonyl)phenyl]-2,2-dimethylpropanamide;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(3-pyridin-3-ylquinoxaline-6-carbonyl)phenyl]urea;2,2-dimethyl-N-[3-(3-pyridin-3-ylquinoxaline-6-carbonyl)phenyl]propanamide;methane;pyridin-3-ylboronic acid?
The canonical SMILES for N-[3-(3-chloroquinoxaline-6-carbonyl)phenyl]-2,2-dimethylpropanamide;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(3-pyridin-3-ylquinoxaline-6-carbonyl)phenyl]urea;2,2-dimethyl-N-[3-(3-pyridin-3-ylquinoxaline-6-carbonyl)phenyl]propanamide;methane;pyridin-3-ylboronic acid is C.CC(C)(C)C(=O)Nc1cccc(C(=O)c2ccc3ncc(-c4cccnc4)nc3c2)c1.CC(C)(C)C(=O)Nc1cccc(C(=O)c2ccc3ncc(Cl)nc3c2)c1.O=C(Nc1cccc(C(=O)c2ccc3ncc(-c4cccnc4)nc3c2)c1)Nc1ccc(Cl)c(C(F)(F)F)c1.OB(O)c1cccnc1.
What is the InChIKey of N-[3-(3-chloroquinoxaline-6-carbonyl)phenyl]-2,2-dimethylpropanamide;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(3-pyridin-3-ylquinoxaline-6-carbonyl)phenyl]urea;2,2-dimethyl-N-[3-(3-pyridin-3-ylquinoxaline-6-carbonyl)phenyl]propanamide;methane;pyridin-3-ylboronic acid?
The InChIKey is FRFCJMYQRYEETL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H17ClF3N5O2.C25H22N4O2.C20H18ClN3O2.C5H6BNO2.CH4/c29-22-8-7-20(13-21(22)28(30,31)32)36-27(39)35-19-5-1-3-16(11-19)26(38)17-6-9-23-24(12-17)37-25(15-34-23)18-4-2-10-33-14-18;1-25(2,3)24(31)28-19-8-4-6-16(12-19)23(30)17-9-10-20-21(13-17)29-22(15-27-20)18-7-5-11-26-14-18;1-20(2,3)19(26)23-14-6-4-5-12(9-14)18(25)13-7-8-15-16(10-13)24-17(21)11-22-15;8-6(9)5-2-1-3-7-4-5;/h1-15H,(H2,35,36,39);4-15H,1-3H3,(H,28,31);4-11H,1-3H3,(H,23,26);1-4,8-9H;1H4.
What are the key properties of N-[3-(3-chloroquinoxaline-6-carbonyl)phenyl]-2,2-dimethylpropanamide;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(3-pyridin-3-ylquinoxaline-6-carbonyl)phenyl]urea;2,2-dimethyl-N-[3-(3-pyridin-3-ylquinoxaline-6-carbonyl)phenyl]propanamide;methane;pyridin-3-ylboronic acid?
N-[3-(3-chloroquinoxaline-6-carbonyl)phenyl]-2,2-dimethylpropanamide;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(3-pyridin-3-ylquinoxaline-6-carbonyl)phenyl]urea;2,2-dimethyl-N-[3-(3-pyridin-3-ylquinoxaline-6-carbonyl)phenyl]propanamide;methane;pyridin-3-ylboronic acid has a molecular weight of 1465.20 g/mol, XLogP of 16.04, 13 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-chloroquinoxaline-6-carbonyl)phenyl]-2,2-dimethylpropanamide;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(3-pyridin-3-ylquinoxaline-6-carbonyl)phenyl]urea;2,2-dimethyl-N-[3-(3-pyridin-3-ylquinoxaline-6-carbonyl)phenyl]propanamide;methane;pyridin-3-ylboronic acid is sourced from PubChem (CID 167569169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).