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

C26H24F6N6O5 — CID 134157956

IUPACN-[3-(3,5-dimethoxy-N-[3-(1H-pyrazol-4-yl)quinoxalin-6-yl]anilino)propyl]-2,2,2-trifluoroacetamide;2,2,2-trifluoroacetic acid
SMILESCOc1cc(OC)cc(N(CCCNC(=O)C(F)(F)F)c2ccc3ncc(-c4cn[nH]c4)nc3c2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H23F3N6O3.C2HF3O2/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;3-2(4,5)1(6)7/h4-5,8-14H,3,6-7H2,1-2H3,(H,28,34)(H,30,31);(H,6,7)
InChIKeyWMIKNCHTXHYPGV-UHFFFAOYSA-N
MW614.50 g/mol
LogP4.88
Rot. Bonds9

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

N-[3-(3,5-dimethoxy-N-[3-(1H-pyrazol-4-yl)quinoxalin-6-yl]anilino)propyl]-2,2,2-trifluoroacetamide;2,2,2-trifluoroacetic acid (PubChem CID 134157956) has the molecular formula C26H24F6N6O5 and a molecular weight of 614.50 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;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[3-(3,5-dimethoxy-N-[3-(1H-pyrazol-4-yl)quinoxalin-6-yl]anilino)propyl]-2,2,2-trifluoroacetamide;2,2,2-trifluoroacetic acid
PubChem CID134157956
Molecular FormulaC26H24F6N6O5
Molecular Weight614.50 g/mol
Exact Mass614.17
IUPAC NameN-[3-(3,5-dimethoxy-N-[3-(1H-pyrazol-4-yl)quinoxalin-6-yl]anilino)propyl]-2,2,2-trifluoroacetamide;2,2,2-trifluoroacetic acid
SMILESCOc1cc(OC)cc(N(CCCNC(=O)C(F)(F)F)c2ccc3ncc(-c4cn[nH]c4)nc3c2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H23F3N6O3.C2HF3O2/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;3-2(4,5)1(6)7/h4-5,8-14H,3,6-7H2,1-2H3,(H,28,34)(H,30,31);(H,6,7)
InChIKeyWMIKNCHTXHYPGV-UHFFFAOYSA-N
XLogP4.88
TPSA142.56 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500614.50
LogP ≤ 54.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[3-(3,5-dimethoxy-N-[3-(1H-pyrazol-4-yl)quinoxalin-6-yl]anilino)propyl]-2,2,2-trifluoroacetamide;2,2,2-trifluoroacetic acid (CID 134157956) is N-[3-(3,5-dimethoxy-N-[3-(1H-pyrazol-4-yl)quinoxalin-6-yl]anilino)propyl]-2,2,2-trifluoroacetamide;2,2,2-trifluoroacetic acid.
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;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[3-(3,5-dimethoxy-N-[3-(1H-pyrazol-4-yl)quinoxalin-6-yl]anilino)propyl]-2,2,2-trifluoroacetamide;2,2,2-trifluoroacetic acid is COc1cc(OC)cc(N(CCCNC(=O)C(F)(F)F)c2ccc3ncc(-c4cn[nH]c4)nc3c2)c1.O=C(O)C(F)(F)F.
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;2,2,2-trifluoroacetic acid?
The InChIKey is WMIKNCHTXHYPGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F3N6O3.C2HF3O2/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;3-2(4,5)1(6)7/h4-5,8-14H,3,6-7H2,1-2H3,(H,28,34)(H,30,31);(H,6,7).
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;2,2,2-trifluoroacetic acid?
N-[3-(3,5-dimethoxy-N-[3-(1H-pyrazol-4-yl)quinoxalin-6-yl]anilino)propyl]-2,2,2-trifluoroacetamide;2,2,2-trifluoroacetic acid has a molecular weight of 614.50 g/mol, XLogP of 4.88, 9 rotatable bonds, 3 hydrogen bond donors, and 8 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;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 134157956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).