N-[2-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)ethyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide

C26H27F3N6O4 — CID 89447335

IUPACN-[2-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)ethyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide
SMILESCOc1cc(OC)cc(N(CCNC(=O)C(C)(O)C(F)(F)F)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1
InChIInChI=1S/C26H27F3N6O4/c1-25(37,26(27,28)29)24(36)30-7-8-35(18-9-19(38-3)12-20(10-18)39-4)17-5-6-21-22(11-17)33-23(14-31-21)16-13-32-34(2)15-16/h5-6,9-15,37H,7-8H2,1-4H3,(H,30,36)
InChIKeyLLWAEGOAXVEIMG-UHFFFAOYSA-N
MW544.53 g/mol
LogP3.62
Rot. Bonds9

About N-[2-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)ethyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide

N-[2-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)ethyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide (PubChem CID 89447335) has the molecular formula C26H27F3N6O4 and a molecular weight of 544.53 g/mol. Its IUPAC name is N-[2-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)ethyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide.

Molecular Properties

Compound NameN-[2-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)ethyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide
PubChem CID89447335
Molecular FormulaC26H27F3N6O4
Molecular Weight544.53 g/mol
Exact Mass544.20
IUPAC NameN-[2-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)ethyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide
SMILESCOc1cc(OC)cc(N(CCNC(=O)C(C)(O)C(F)(F)F)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1
InChIInChI=1S/C26H27F3N6O4/c1-25(37,26(27,28)29)24(36)30-7-8-35(18-9-19(38-3)12-20(10-18)39-4)17-5-6-21-22(11-17)33-23(14-31-21)16-13-32-34(2)15-16/h5-6,9-15,37H,7-8H2,1-4H3,(H,30,36)
InChIKeyLLWAEGOAXVEIMG-UHFFFAOYSA-N
XLogP3.62
TPSA114.63 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.53
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)ethyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide?
The IUPAC name of N-[2-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)ethyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide (CID 89447335) is N-[2-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)ethyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide.
What is the SMILES notation for N-[2-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)ethyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide?
The canonical SMILES for N-[2-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)ethyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide is COc1cc(OC)cc(N(CCNC(=O)C(C)(O)C(F)(F)F)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1.
What is the InChIKey of N-[2-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)ethyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide?
The InChIKey is LLWAEGOAXVEIMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3N6O4/c1-25(37,26(27,28)29)24(36)30-7-8-35(18-9-19(38-3)12-20(10-18)39-4)17-5-6-21-22(11-17)33-23(14-31-21)16-13-32-34(2)15-16/h5-6,9-15,37H,7-8H2,1-4H3,(H,30,36).
What are the key properties of N-[2-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)ethyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide?
N-[2-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)ethyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide has a molecular weight of 544.53 g/mol, XLogP of 3.62, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)ethyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide is sourced from PubChem (CID 89447335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).