8-(2,6-difluoro-3,5-dimethoxyphenyl)-N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]quinoxaline-5-carboxamide

C29H30F2N6O3 — CID 44517259

IUPAC8-(2,6-difluoro-3,5-dimethoxyphenyl)-N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]quinoxaline-5-carboxamide
SMILESCCN1CCN(Cc2ccc(NC(=O)c3ccc(-c4c(F)c(OC)cc(OC)c4F)c4nccnc34)nc2)CC1
InChIInChI=1S/C29H30F2N6O3/c1-4-36-11-13-37(14-12-36)17-18-5-8-23(34-16-18)35-29(38)20-7-6-19(27-28(20)33-10-9-32-27)24-25(30)21(39-2)15-22(40-3)26(24)31/h5-10,15-16H,4,11-14,17H2,1-3H3,(H,34,35,38)
InChIKeyVPUSJEVBEOMKDF-UHFFFAOYSA-N
MW548.59 g/mol
LogP4.38
Rot. Bonds8

About 8-(2,6-difluoro-3,5-dimethoxyphenyl)-N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]quinoxaline-5-carboxamide

8-(2,6-difluoro-3,5-dimethoxyphenyl)-N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]quinoxaline-5-carboxamide (PubChem CID 44517259) has the molecular formula C29H30F2N6O3 and a molecular weight of 548.59 g/mol. Its IUPAC name is 8-(2,6-difluoro-3,5-dimethoxyphenyl)-N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]quinoxaline-5-carboxamide.

Molecular Properties

Compound Name8-(2,6-difluoro-3,5-dimethoxyphenyl)-N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]quinoxaline-5-carboxamide
PubChem CID44517259
Molecular FormulaC29H30F2N6O3
Molecular Weight548.59 g/mol
Exact Mass548.23
IUPAC Name8-(2,6-difluoro-3,5-dimethoxyphenyl)-N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]quinoxaline-5-carboxamide
SMILESCCN1CCN(Cc2ccc(NC(=O)c3ccc(-c4c(F)c(OC)cc(OC)c4F)c4nccnc34)nc2)CC1
InChIInChI=1S/C29H30F2N6O3/c1-4-36-11-13-37(14-12-36)17-18-5-8-23(34-16-18)35-29(38)20-7-6-19(27-28(20)33-10-9-32-27)24-25(30)21(39-2)15-22(40-3)26(24)31/h5-10,15-16H,4,11-14,17H2,1-3H3,(H,34,35,38)
InChIKeyVPUSJEVBEOMKDF-UHFFFAOYSA-N
XLogP4.38
TPSA92.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.59
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 8-(2,6-difluoro-3,5-dimethoxyphenyl)-N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]quinoxaline-5-carboxamide?
The IUPAC name of 8-(2,6-difluoro-3,5-dimethoxyphenyl)-N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]quinoxaline-5-carboxamide (CID 44517259) is 8-(2,6-difluoro-3,5-dimethoxyphenyl)-N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]quinoxaline-5-carboxamide.
What is the SMILES notation for 8-(2,6-difluoro-3,5-dimethoxyphenyl)-N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]quinoxaline-5-carboxamide?
The canonical SMILES for 8-(2,6-difluoro-3,5-dimethoxyphenyl)-N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]quinoxaline-5-carboxamide is CCN1CCN(Cc2ccc(NC(=O)c3ccc(-c4c(F)c(OC)cc(OC)c4F)c4nccnc34)nc2)CC1.
What is the InChIKey of 8-(2,6-difluoro-3,5-dimethoxyphenyl)-N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]quinoxaline-5-carboxamide?
The InChIKey is VPUSJEVBEOMKDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F2N6O3/c1-4-36-11-13-37(14-12-36)17-18-5-8-23(34-16-18)35-29(38)20-7-6-19(27-28(20)33-10-9-32-27)24-25(30)21(39-2)15-22(40-3)26(24)31/h5-10,15-16H,4,11-14,17H2,1-3H3,(H,34,35,38).
What are the key properties of 8-(2,6-difluoro-3,5-dimethoxyphenyl)-N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]quinoxaline-5-carboxamide?
8-(2,6-difluoro-3,5-dimethoxyphenyl)-N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]quinoxaline-5-carboxamide has a molecular weight of 548.59 g/mol, XLogP of 4.38, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2,6-difluoro-3,5-dimethoxyphenyl)-N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]quinoxaline-5-carboxamide is sourced from PubChem (CID 44517259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).