N-[3-(3,5-dimethoxy-N-[3-(1H-pyrazol-4-yl)quinoxalin-6-yl]anilino)propyl]-2,2,2-trifluoroacetamide

C24H23F3N6O3 — CID 88888616

IUPACN-[3-(3,5-dimethoxy-N-[3-(1H-pyrazol-4-yl)quinoxalin-6-yl]anilino)propyl]-2,2,2-trifluoroacetamide
SMILESCOc1cc(OC)cc(N(CCCNC(=O)C(F)(F)F)c2ccc3ncc(-c4cn[nH]c4)nc3c2)c1
InChIInChI=1S/C24H23F3N6O3/c1-35-18-8-17(9-19(11-18)36-2)33(7-3-6-28-23(34)24(25,26)27)16-4-5-20-21(10-16)32-22(14-29-20)15-12-30-31-13-15/h4-5,8-14H,3,6-7H2,1-2H3,(H,28,34)(H,30,31)
InChIKeyGHNNOOKRRJQEEH-UHFFFAOYSA-N
MW500.48 g/mol
LogP4.24
Rot. Bonds9

About N-[3-(3,5-dimethoxy-N-[3-(1H-pyrazol-4-yl)quinoxalin-6-yl]anilino)propyl]-2,2,2-trifluoroacetamide

N-[3-(3,5-dimethoxy-N-[3-(1H-pyrazol-4-yl)quinoxalin-6-yl]anilino)propyl]-2,2,2-trifluoroacetamide (PubChem CID 88888616) has the molecular formula C24H23F3N6O3 and a molecular weight of 500.48 g/mol. Its IUPAC name is N-[3-(3,5-dimethoxy-N-[3-(1H-pyrazol-4-yl)quinoxalin-6-yl]anilino)propyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[3-(3,5-dimethoxy-N-[3-(1H-pyrazol-4-yl)quinoxalin-6-yl]anilino)propyl]-2,2,2-trifluoroacetamide
PubChem CID88888616
Molecular FormulaC24H23F3N6O3
Molecular Weight500.48 g/mol
Exact Mass500.18
IUPAC NameN-[3-(3,5-dimethoxy-N-[3-(1H-pyrazol-4-yl)quinoxalin-6-yl]anilino)propyl]-2,2,2-trifluoroacetamide
SMILESCOc1cc(OC)cc(N(CCCNC(=O)C(F)(F)F)c2ccc3ncc(-c4cn[nH]c4)nc3c2)c1
InChIInChI=1S/C24H23F3N6O3/c1-35-18-8-17(9-19(11-18)36-2)33(7-3-6-28-23(34)24(25,26)27)16-4-5-20-21(10-16)32-22(14-29-20)15-12-30-31-13-15/h4-5,8-14H,3,6-7H2,1-2H3,(H,28,34)(H,30,31)
InChIKeyGHNNOOKRRJQEEH-UHFFFAOYSA-N
XLogP4.24
TPSA105.26 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.48
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-(3,5-dimethoxy-N-[3-(1H-pyrazol-4-yl)quinoxalin-6-yl]anilino)propyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[3-(3,5-dimethoxy-N-[3-(1H-pyrazol-4-yl)quinoxalin-6-yl]anilino)propyl]-2,2,2-trifluoroacetamide (CID 88888616) is N-[3-(3,5-dimethoxy-N-[3-(1H-pyrazol-4-yl)quinoxalin-6-yl]anilino)propyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[3-(3,5-dimethoxy-N-[3-(1H-pyrazol-4-yl)quinoxalin-6-yl]anilino)propyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[3-(3,5-dimethoxy-N-[3-(1H-pyrazol-4-yl)quinoxalin-6-yl]anilino)propyl]-2,2,2-trifluoroacetamide is COc1cc(OC)cc(N(CCCNC(=O)C(F)(F)F)c2ccc3ncc(-c4cn[nH]c4)nc3c2)c1.
What is the InChIKey of N-[3-(3,5-dimethoxy-N-[3-(1H-pyrazol-4-yl)quinoxalin-6-yl]anilino)propyl]-2,2,2-trifluoroacetamide?
The InChIKey is GHNNOOKRRJQEEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F3N6O3/c1-35-18-8-17(9-19(11-18)36-2)33(7-3-6-28-23(34)24(25,26)27)16-4-5-20-21(10-16)32-22(14-29-20)15-12-30-31-13-15/h4-5,8-14H,3,6-7H2,1-2H3,(H,28,34)(H,30,31).
What are the key properties of N-[3-(3,5-dimethoxy-N-[3-(1H-pyrazol-4-yl)quinoxalin-6-yl]anilino)propyl]-2,2,2-trifluoroacetamide?
N-[3-(3,5-dimethoxy-N-[3-(1H-pyrazol-4-yl)quinoxalin-6-yl]anilino)propyl]-2,2,2-trifluoroacetamide has a molecular weight of 500.48 g/mol, XLogP of 4.24, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3,5-dimethoxy-N-[3-(1H-pyrazol-4-yl)quinoxalin-6-yl]anilino)propyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 88888616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).