6-bromo-N-[1-[(4-methoxyphenyl)methyl]-5-methyl-1,3,2-diazaborol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide

C22H17BBrF3N4O2 — CID 145209186

IUPAC6-bromo-N-[1-[(4-methoxyphenyl)methyl]-5-methyl-1,3,2-diazaborol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide
SMILESCOc1ccc(Cn2bnc(NC(=O)c3cc(C(F)(F)F)nc4ccc(Br)cc34)c2C)cc1
InChIInChI=1S/C22H17BBrF3N4O2/c1-12-20(30-23-31(12)11-13-3-6-15(33-2)7-4-13)29-21(32)17-10-19(22(25,26)27)28-18-8-5-14(24)9-16(17)18/h3-10H,11H2,1-2H3,(H,29,32)
InChIKeyORBJGPNBCKHOQU-UHFFFAOYSA-N
MW517.11 g/mol
LogP5.17
Rot. Bonds5

About 6-bromo-N-[1-[(4-methoxyphenyl)methyl]-5-methyl-1,3,2-diazaborol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide

6-bromo-N-[1-[(4-methoxyphenyl)methyl]-5-methyl-1,3,2-diazaborol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide (PubChem CID 145209186) has the molecular formula C22H17BBrF3N4O2 and a molecular weight of 517.11 g/mol. Its IUPAC name is 6-bromo-N-[1-[(4-methoxyphenyl)methyl]-5-methyl-1,3,2-diazaborol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide.

Molecular Properties

Compound Name6-bromo-N-[1-[(4-methoxyphenyl)methyl]-5-methyl-1,3,2-diazaborol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide
PubChem CID145209186
Molecular FormulaC22H17BBrF3N4O2
Molecular Weight517.11 g/mol
Exact Mass516.06
IUPAC Name6-bromo-N-[1-[(4-methoxyphenyl)methyl]-5-methyl-1,3,2-diazaborol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide
SMILESCOc1ccc(Cn2bnc(NC(=O)c3cc(C(F)(F)F)nc4ccc(Br)cc34)c2C)cc1
InChIInChI=1S/C22H17BBrF3N4O2/c1-12-20(30-23-31(12)11-13-3-6-15(33-2)7-4-13)29-21(32)17-10-19(22(25,26)27)28-18-8-5-14(24)9-16(17)18/h3-10H,11H2,1-2H3,(H,29,32)
InChIKeyORBJGPNBCKHOQU-UHFFFAOYSA-N
XLogP5.17
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.11
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-N-[1-[(4-methoxyphenyl)methyl]-5-methyl-1,3,2-diazaborol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide?
The IUPAC name of 6-bromo-N-[1-[(4-methoxyphenyl)methyl]-5-methyl-1,3,2-diazaborol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide (CID 145209186) is 6-bromo-N-[1-[(4-methoxyphenyl)methyl]-5-methyl-1,3,2-diazaborol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide.
What is the SMILES notation for 6-bromo-N-[1-[(4-methoxyphenyl)methyl]-5-methyl-1,3,2-diazaborol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide?
The canonical SMILES for 6-bromo-N-[1-[(4-methoxyphenyl)methyl]-5-methyl-1,3,2-diazaborol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide is COc1ccc(Cn2bnc(NC(=O)c3cc(C(F)(F)F)nc4ccc(Br)cc34)c2C)cc1.
What is the InChIKey of 6-bromo-N-[1-[(4-methoxyphenyl)methyl]-5-methyl-1,3,2-diazaborol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide?
The InChIKey is ORBJGPNBCKHOQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17BBrF3N4O2/c1-12-20(30-23-31(12)11-13-3-6-15(33-2)7-4-13)29-21(32)17-10-19(22(25,26)27)28-18-8-5-14(24)9-16(17)18/h3-10H,11H2,1-2H3,(H,29,32).
What are the key properties of 6-bromo-N-[1-[(4-methoxyphenyl)methyl]-5-methyl-1,3,2-diazaborol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide?
6-bromo-N-[1-[(4-methoxyphenyl)methyl]-5-methyl-1,3,2-diazaborol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide has a molecular weight of 517.11 g/mol, XLogP of 5.17, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N-[1-[(4-methoxyphenyl)methyl]-5-methyl-1,3,2-diazaborol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide is sourced from PubChem (CID 145209186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).