N-[5-[[(2-amino-2-oxoethyl)-methylamino]methyl]-2-pyridinyl]-8-(2,6-difluoro-3,5-dimethoxyphenyl)quinoxaline-5-carboxamide

C26H24F2N6O4 — CID 59292870

IUPACN-[5-[[(2-amino-2-oxoethyl)-methylamino]methyl]-2-pyridinyl]-8-(2,6-difluoro-3,5-dimethoxyphenyl)quinoxaline-5-carboxamide
SMILESCOc1cc(OC)c(F)c(-c2ccc(C(=O)Nc3ccc(CN(C)CC(N)=O)cn3)c3nccnc23)c1F
InChIInChI=1S/C26H24F2N6O4/c1-34(13-19(29)35)12-14-4-7-20(32-11-14)33-26(36)16-6-5-15(24-25(16)31-9-8-30-24)21-22(27)17(37-2)10-18(38-3)23(21)28/h4-11H,12-13H2,1-3H3,(H2,29,35)(H,32,33,36)
InChIKeyBOJDCSUWXWBKRQ-UHFFFAOYSA-N
MW522.51 g/mol
LogP3.16
Rot. Bonds9

About N-[5-[[(2-amino-2-oxoethyl)-methylamino]methyl]-2-pyridinyl]-8-(2,6-difluoro-3,5-dimethoxyphenyl)quinoxaline-5-carboxamide

N-[5-[[(2-amino-2-oxoethyl)-methylamino]methyl]-2-pyridinyl]-8-(2,6-difluoro-3,5-dimethoxyphenyl)quinoxaline-5-carboxamide (PubChem CID 59292870) has the molecular formula C26H24F2N6O4 and a molecular weight of 522.51 g/mol. Its IUPAC name is N-[5-[[(2-amino-2-oxoethyl)-methylamino]methyl]-2-pyridinyl]-8-(2,6-difluoro-3,5-dimethoxyphenyl)quinoxaline-5-carboxamide.

Molecular Properties

Compound NameN-[5-[[(2-amino-2-oxoethyl)-methylamino]methyl]-2-pyridinyl]-8-(2,6-difluoro-3,5-dimethoxyphenyl)quinoxaline-5-carboxamide
PubChem CID59292870
Molecular FormulaC26H24F2N6O4
Molecular Weight522.51 g/mol
Exact Mass522.18
IUPAC NameN-[5-[[(2-amino-2-oxoethyl)-methylamino]methyl]-2-pyridinyl]-8-(2,6-difluoro-3,5-dimethoxyphenyl)quinoxaline-5-carboxamide
SMILESCOc1cc(OC)c(F)c(-c2ccc(C(=O)Nc3ccc(CN(C)CC(N)=O)cn3)c3nccnc23)c1F
InChIInChI=1S/C26H24F2N6O4/c1-34(13-19(29)35)12-14-4-7-20(32-11-14)33-26(36)16-6-5-15(24-25(16)31-9-8-30-24)21-22(27)17(37-2)10-18(38-3)23(21)28/h4-11H,12-13H2,1-3H3,(H2,29,35)(H,32,33,36)
InChIKeyBOJDCSUWXWBKRQ-UHFFFAOYSA-N
XLogP3.16
TPSA132.56 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.51
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[5-[[(2-amino-2-oxoethyl)-methylamino]methyl]-2-pyridinyl]-8-(2,6-difluoro-3,5-dimethoxyphenyl)quinoxaline-5-carboxamide?
The IUPAC name of N-[5-[[(2-amino-2-oxoethyl)-methylamino]methyl]-2-pyridinyl]-8-(2,6-difluoro-3,5-dimethoxyphenyl)quinoxaline-5-carboxamide (CID 59292870) is N-[5-[[(2-amino-2-oxoethyl)-methylamino]methyl]-2-pyridinyl]-8-(2,6-difluoro-3,5-dimethoxyphenyl)quinoxaline-5-carboxamide.
What is the SMILES notation for N-[5-[[(2-amino-2-oxoethyl)-methylamino]methyl]-2-pyridinyl]-8-(2,6-difluoro-3,5-dimethoxyphenyl)quinoxaline-5-carboxamide?
The canonical SMILES for N-[5-[[(2-amino-2-oxoethyl)-methylamino]methyl]-2-pyridinyl]-8-(2,6-difluoro-3,5-dimethoxyphenyl)quinoxaline-5-carboxamide is COc1cc(OC)c(F)c(-c2ccc(C(=O)Nc3ccc(CN(C)CC(N)=O)cn3)c3nccnc23)c1F.
What is the InChIKey of N-[5-[[(2-amino-2-oxoethyl)-methylamino]methyl]-2-pyridinyl]-8-(2,6-difluoro-3,5-dimethoxyphenyl)quinoxaline-5-carboxamide?
The InChIKey is BOJDCSUWXWBKRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F2N6O4/c1-34(13-19(29)35)12-14-4-7-20(32-11-14)33-26(36)16-6-5-15(24-25(16)31-9-8-30-24)21-22(27)17(37-2)10-18(38-3)23(21)28/h4-11H,12-13H2,1-3H3,(H2,29,35)(H,32,33,36).
What are the key properties of N-[5-[[(2-amino-2-oxoethyl)-methylamino]methyl]-2-pyridinyl]-8-(2,6-difluoro-3,5-dimethoxyphenyl)quinoxaline-5-carboxamide?
N-[5-[[(2-amino-2-oxoethyl)-methylamino]methyl]-2-pyridinyl]-8-(2,6-difluoro-3,5-dimethoxyphenyl)quinoxaline-5-carboxamide has a molecular weight of 522.51 g/mol, XLogP of 3.16, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[(2-amino-2-oxoethyl)-methylamino]methyl]-2-pyridinyl]-8-(2,6-difluoro-3,5-dimethoxyphenyl)quinoxaline-5-carboxamide is sourced from PubChem (CID 59292870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).