2-[1-oxo-6-thiophen-3-yl-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydropyrrolo[1,2-a]pyrazin-2-yl]ethylcarbamic acid

C21H18F3N3O4S — CID 89487479

IUPAC2-[1-oxo-6-thiophen-3-yl-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydropyrrolo[1,2-a]pyrazin-2-yl]ethylcarbamic acid
SMILESO=C(O)NCCN1CCn2c(cc(-c3cccc(OC(F)(F)F)c3)c2-c2ccsc2)C1=O
InChIInChI=1S/C21H18F3N3O4S/c22-21(23,24)31-15-3-1-2-13(10-15)16-11-17-19(28)26(6-5-25-20(29)30)7-8-27(17)18(16)14-4-9-32-12-14/h1-4,9-12,25H,5-8H2,(H,29,30)
InChIKeyHCQUYAQFAVNCAM-UHFFFAOYSA-N
MW465.45 g/mol
LogP4.51
Rot. Bonds6

About 2-[1-oxo-6-thiophen-3-yl-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydropyrrolo[1,2-a]pyrazin-2-yl]ethylcarbamic acid

2-[1-oxo-6-thiophen-3-yl-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydropyrrolo[1,2-a]pyrazin-2-yl]ethylcarbamic acid (PubChem CID 89487479) has the molecular formula C21H18F3N3O4S and a molecular weight of 465.45 g/mol. Its IUPAC name is 2-[1-oxo-6-thiophen-3-yl-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydropyrrolo[1,2-a]pyrazin-2-yl]ethylcarbamic acid.

Molecular Properties

Compound Name2-[1-oxo-6-thiophen-3-yl-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydropyrrolo[1,2-a]pyrazin-2-yl]ethylcarbamic acid
PubChem CID89487479
Molecular FormulaC21H18F3N3O4S
Molecular Weight465.45 g/mol
Exact Mass465.10
IUPAC Name2-[1-oxo-6-thiophen-3-yl-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydropyrrolo[1,2-a]pyrazin-2-yl]ethylcarbamic acid
SMILESO=C(O)NCCN1CCn2c(cc(-c3cccc(OC(F)(F)F)c3)c2-c2ccsc2)C1=O
InChIInChI=1S/C21H18F3N3O4S/c22-21(23,24)31-15-3-1-2-13(10-15)16-11-17-19(28)26(6-5-25-20(29)30)7-8-27(17)18(16)14-4-9-32-12-14/h1-4,9-12,25H,5-8H2,(H,29,30)
InChIKeyHCQUYAQFAVNCAM-UHFFFAOYSA-N
XLogP4.51
TPSA83.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.45
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(4~{S})-4-(2-azanylethyl)-6-phenyl-7-[3-(trifluoromethyloxy)phenyl]-3,4-dihydropyrrolo[1,2-a]pyrazin-1-ol
CID 71522495
(4S)-4-(2-aminoethyl)-6-(3-methylphenyl)-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one
CID 71522499
5-Methyl-N-[(2R)-1-oxo-1-[[(3R)-pyrrolidin-3-yl]amino]-3-[6-[3-(trifluoromethoxy)phenyl]pyridin-3-yl]propan-2-yl]-4-propylthiophene-2-carboxamide
CID 91885438
(4S)-4-(2-aminoethyl)-6-(4-methylsulfonylphenyl)-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one
CID 71522586
4-[(4S)-4-(2-aminoethyl)-1-oxo-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-6-yl]benzenesulfonamide
CID 71522926
(4S)-4-(2-aminoethyl)-6-(4-hydroxyphenyl)-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one
CID 90374395
N-[(2R)-1-[2-(dimethylamino)ethylamino]-1-oxo-3-[6-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]propan-2-yl]-5-methyl-4-propylthiophene-2-carboxamide
CID 118722757
(4S)-4-(2-aminoethyl)-6-thiophen-3-yl-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one
CID 71522396
(4S)-4-(2-aminoethyl)-6-(4-fluorophenyl)-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one
CID 71522500
(4S)-4-(3-aminopropyl)-6-phenyl-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one
CID 71522667
(4S)-4-(3-aminopropyl)-6-thiophen-3-yl-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one
CID 71522668
(4S)-4-(3-aminopropyl)-6-(4-hydroxyphenyl)-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one
CID 71522669

Frequently Asked Questions

What is the IUPAC name of 2-[1-oxo-6-thiophen-3-yl-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydropyrrolo[1,2-a]pyrazin-2-yl]ethylcarbamic acid?
The IUPAC name of 2-[1-oxo-6-thiophen-3-yl-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydropyrrolo[1,2-a]pyrazin-2-yl]ethylcarbamic acid (CID 89487479) is 2-[1-oxo-6-thiophen-3-yl-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydropyrrolo[1,2-a]pyrazin-2-yl]ethylcarbamic acid.
What is the SMILES notation for 2-[1-oxo-6-thiophen-3-yl-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydropyrrolo[1,2-a]pyrazin-2-yl]ethylcarbamic acid?
The canonical SMILES for 2-[1-oxo-6-thiophen-3-yl-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydropyrrolo[1,2-a]pyrazin-2-yl]ethylcarbamic acid is O=C(O)NCCN1CCn2c(cc(-c3cccc(OC(F)(F)F)c3)c2-c2ccsc2)C1=O.
What is the InChIKey of 2-[1-oxo-6-thiophen-3-yl-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydropyrrolo[1,2-a]pyrazin-2-yl]ethylcarbamic acid?
The InChIKey is HCQUYAQFAVNCAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N3O4S/c22-21(23,24)31-15-3-1-2-13(10-15)16-11-17-19(28)26(6-5-25-20(29)30)7-8-27(17)18(16)14-4-9-32-12-14/h1-4,9-12,25H,5-8H2,(H,29,30).
What are the key properties of 2-[1-oxo-6-thiophen-3-yl-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydropyrrolo[1,2-a]pyrazin-2-yl]ethylcarbamic acid?
2-[1-oxo-6-thiophen-3-yl-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydropyrrolo[1,2-a]pyrazin-2-yl]ethylcarbamic acid has a molecular weight of 465.45 g/mol, XLogP of 4.51, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-oxo-6-thiophen-3-yl-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydropyrrolo[1,2-a]pyrazin-2-yl]ethylcarbamic acid is sourced from PubChem (CID 89487479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).