N-[3,5-bis(trifluoromethyl)phenyl]-4-pyridin-3-yl-4H-pyrrolo[1,2-a]quinoxaline-5-carbothioamide

C25H16F6N4S — CID 5108890

IUPACN-[3,5-bis(trifluoromethyl)phenyl]-4-pyridin-3-yl-4H-pyrrolo[1,2-a]quinoxaline-5-carbothioamide
SMILESFC(F)(F)c1cc(NC(=S)N2c3ccccc3-n3cccc3C2c2cccnc2)cc(C(F)(F)F)c1
InChIInChI=1S/C25H16F6N4S/c26-24(27,28)16-11-17(25(29,30)31)13-18(12-16)33-23(36)35-20-7-2-1-6-19(20)34-10-4-8-21(34)22(35)15-5-3-9-32-14-15/h1-14,22H,(H,33,36)
InChIKeyPAZLDCLXTQATBO-UHFFFAOYSA-N
MW518.49 g/mol
LogP7.22
Rot. Bonds2

About N-[3,5-bis(trifluoromethyl)phenyl]-4-pyridin-3-yl-4H-pyrrolo[1,2-a]quinoxaline-5-carbothioamide

N-[3,5-bis(trifluoromethyl)phenyl]-4-pyridin-3-yl-4H-pyrrolo[1,2-a]quinoxaline-5-carbothioamide (PubChem CID 5108890) has the molecular formula C25H16F6N4S and a molecular weight of 518.49 g/mol. Its IUPAC name is N-[3,5-bis(trifluoromethyl)phenyl]-4-pyridin-3-yl-4H-pyrrolo[1,2-a]quinoxaline-5-carbothioamide.

Molecular Properties

Compound NameN-[3,5-bis(trifluoromethyl)phenyl]-4-pyridin-3-yl-4H-pyrrolo[1,2-a]quinoxaline-5-carbothioamide
PubChem CID5108890
Molecular FormulaC25H16F6N4S
Molecular Weight518.49 g/mol
Exact Mass518.10
IUPAC NameN-[3,5-bis(trifluoromethyl)phenyl]-4-pyridin-3-yl-4H-pyrrolo[1,2-a]quinoxaline-5-carbothioamide
SMILESFC(F)(F)c1cc(NC(=S)N2c3ccccc3-n3cccc3C2c2cccnc2)cc(C(F)(F)F)c1
InChIInChI=1S/C25H16F6N4S/c26-24(27,28)16-11-17(25(29,30)31)13-18(12-16)33-23(36)35-20-7-2-1-6-19(20)34-10-4-8-21(34)22(35)15-5-3-9-32-14-15/h1-14,22H,(H,33,36)
InChIKeyPAZLDCLXTQATBO-UHFFFAOYSA-N
XLogP7.22
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.49
LogP ≤ 57.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3,5-bis(trifluoromethyl)phenyl]-4-pyridin-3-yl-4H-pyrrolo[1,2-a]quinoxaline-5-carbothioamide?
The IUPAC name of N-[3,5-bis(trifluoromethyl)phenyl]-4-pyridin-3-yl-4H-pyrrolo[1,2-a]quinoxaline-5-carbothioamide (CID 5108890) is N-[3,5-bis(trifluoromethyl)phenyl]-4-pyridin-3-yl-4H-pyrrolo[1,2-a]quinoxaline-5-carbothioamide.
What is the SMILES notation for N-[3,5-bis(trifluoromethyl)phenyl]-4-pyridin-3-yl-4H-pyrrolo[1,2-a]quinoxaline-5-carbothioamide?
The canonical SMILES for N-[3,5-bis(trifluoromethyl)phenyl]-4-pyridin-3-yl-4H-pyrrolo[1,2-a]quinoxaline-5-carbothioamide is FC(F)(F)c1cc(NC(=S)N2c3ccccc3-n3cccc3C2c2cccnc2)cc(C(F)(F)F)c1.
What is the InChIKey of N-[3,5-bis(trifluoromethyl)phenyl]-4-pyridin-3-yl-4H-pyrrolo[1,2-a]quinoxaline-5-carbothioamide?
The InChIKey is PAZLDCLXTQATBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16F6N4S/c26-24(27,28)16-11-17(25(29,30)31)13-18(12-16)33-23(36)35-20-7-2-1-6-19(20)34-10-4-8-21(34)22(35)15-5-3-9-32-14-15/h1-14,22H,(H,33,36).
What are the key properties of N-[3,5-bis(trifluoromethyl)phenyl]-4-pyridin-3-yl-4H-pyrrolo[1,2-a]quinoxaline-5-carbothioamide?
N-[3,5-bis(trifluoromethyl)phenyl]-4-pyridin-3-yl-4H-pyrrolo[1,2-a]quinoxaline-5-carbothioamide has a molecular weight of 518.49 g/mol, XLogP of 7.22, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,5-bis(trifluoromethyl)phenyl]-4-pyridin-3-yl-4H-pyrrolo[1,2-a]quinoxaline-5-carbothioamide is sourced from PubChem (CID 5108890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).