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

C24H23F3N6O3 — CID 88888572

IUPACN-[2-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)ethyl]-2,2,2-trifluoroacetamide
SMILESCOc1cc(OC)cc(N(CCNC(=O)C(F)(F)F)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1
InChIInChI=1S/C24H23F3N6O3/c1-32-14-15(12-30-32)22-13-29-20-5-4-16(10-21(20)31-22)33(7-6-28-23(34)24(25,26)27)17-8-18(35-2)11-19(9-17)36-3/h4-5,8-14H,6-7H2,1-3H3,(H,28,34)
InChIKeyNKVDPZYKPGKBTK-UHFFFAOYSA-N
MW500.48 g/mol
LogP3.86
Rot. Bonds8

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

N-[2-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)ethyl]-2,2,2-trifluoroacetamide (PubChem CID 88888572) has the molecular formula C24H23F3N6O3 and a molecular weight of 500.48 g/mol. Its IUPAC name is N-[2-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)ethyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[2-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)ethyl]-2,2,2-trifluoroacetamide
PubChem CID88888572
Molecular FormulaC24H23F3N6O3
Molecular Weight500.48 g/mol
Exact Mass500.18
IUPAC NameN-[2-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)ethyl]-2,2,2-trifluoroacetamide
SMILESCOc1cc(OC)cc(N(CCNC(=O)C(F)(F)F)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1
InChIInChI=1S/C24H23F3N6O3/c1-32-14-15(12-30-32)22-13-29-20-5-4-16(10-21(20)31-22)33(7-6-28-23(34)24(25,26)27)17-8-18(35-2)11-19(9-17)36-3/h4-5,8-14H,6-7H2,1-3H3,(H,28,34)
InChIKeyNKVDPZYKPGKBTK-UHFFFAOYSA-N
XLogP3.86
TPSA94.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.48
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[2-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)ethyl]-2,2,2-trifluoroacetamide (CID 88888572) is N-[2-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)ethyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[2-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)ethyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[2-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)ethyl]-2,2,2-trifluoroacetamide is COc1cc(OC)cc(N(CCNC(=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]-2,2,2-trifluoroacetamide?
The InChIKey is NKVDPZYKPGKBTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F3N6O3/c1-32-14-15(12-30-32)22-13-29-20-5-4-16(10-21(20)31-22)33(7-6-28-23(34)24(25,26)27)17-8-18(35-2)11-19(9-17)36-3/h4-5,8-14H,6-7H2,1-3H3,(H,28,34).
What are the key properties of N-[2-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)ethyl]-2,2,2-trifluoroacetamide?
N-[2-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)ethyl]-2,2,2-trifluoroacetamide has a molecular weight of 500.48 g/mol, XLogP of 3.86, 8 rotatable bonds, 1 hydrogen bond donors, and 8 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]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 88888572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).