2-amino-1-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrrolo[3,2-b]quinoxaline-3-carboxamide

C25H18F3N7O2 — CID 76871916

IUPAC2-amino-1-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrrolo[3,2-b]quinoxaline-3-carboxamide
SMILESNC(=O)c1c(N)n(-c2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)cc2)c2nc3ccccc3nc12
InChIInChI=1S/C25H18F3N7O2/c26-25(27,28)13-4-3-5-15(12-13)32-24(37)31-14-8-10-16(11-9-14)35-21(29)19(22(30)36)20-23(35)34-18-7-2-1-6-17(18)33-20/h1-12H,29H2,(H2,30,36)(H2,31,32,37)
InChIKeyRQXYLZHJULSWPX-UHFFFAOYSA-N
MW505.46 g/mol
LogP4.92
Rot. Bonds4

About 2-amino-1-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrrolo[3,2-b]quinoxaline-3-carboxamide

2-amino-1-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrrolo[3,2-b]quinoxaline-3-carboxamide (PubChem CID 76871916) has the molecular formula C25H18F3N7O2 and a molecular weight of 505.46 g/mol. Its IUPAC name is 2-amino-1-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrrolo[3,2-b]quinoxaline-3-carboxamide.

Molecular Properties

Compound Name2-amino-1-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrrolo[3,2-b]quinoxaline-3-carboxamide
PubChem CID76871916
Molecular FormulaC25H18F3N7O2
Molecular Weight505.46 g/mol
Exact Mass505.15
IUPAC Name2-amino-1-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrrolo[3,2-b]quinoxaline-3-carboxamide
SMILESNC(=O)c1c(N)n(-c2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)cc2)c2nc3ccccc3nc12
InChIInChI=1S/C25H18F3N7O2/c26-25(27,28)13-4-3-5-15(12-13)32-24(37)31-14-8-10-16(11-9-14)35-21(29)19(22(30)36)20-23(35)34-18-7-2-1-6-17(18)33-20/h1-12H,29H2,(H2,30,36)(H2,31,32,37)
InChIKeyRQXYLZHJULSWPX-UHFFFAOYSA-N
XLogP4.92
TPSA140.95 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.46
LogP ≤ 54.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrrolo[3,2-b]quinoxaline-3-carboxamide?
The IUPAC name of 2-amino-1-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrrolo[3,2-b]quinoxaline-3-carboxamide (CID 76871916) is 2-amino-1-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrrolo[3,2-b]quinoxaline-3-carboxamide.
What is the SMILES notation for 2-amino-1-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrrolo[3,2-b]quinoxaline-3-carboxamide?
The canonical SMILES for 2-amino-1-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrrolo[3,2-b]quinoxaline-3-carboxamide is NC(=O)c1c(N)n(-c2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)cc2)c2nc3ccccc3nc12.
What is the InChIKey of 2-amino-1-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrrolo[3,2-b]quinoxaline-3-carboxamide?
The InChIKey is RQXYLZHJULSWPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F3N7O2/c26-25(27,28)13-4-3-5-15(12-13)32-24(37)31-14-8-10-16(11-9-14)35-21(29)19(22(30)36)20-23(35)34-18-7-2-1-6-17(18)33-20/h1-12H,29H2,(H2,30,36)(H2,31,32,37).
What are the key properties of 2-amino-1-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrrolo[3,2-b]quinoxaline-3-carboxamide?
2-amino-1-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrrolo[3,2-b]quinoxaline-3-carboxamide has a molecular weight of 505.46 g/mol, XLogP of 4.92, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrrolo[3,2-b]quinoxaline-3-carboxamide is sourced from PubChem (CID 76871916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).