(4aR,5R)-N-(3,4-dimethoxyphenyl)-3-pyrazin-2-yl-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide

C26H26F3N5O3 — CID 99729670

IUPAC(4aR,5R)-N-(3,4-dimethoxyphenyl)-3-pyrazin-2-yl-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
SMILESCOc1ccc(NC(=O)[C@@H]2Cc3cc(C(F)(F)F)ccc3N3CCN(c4cnccn4)C[C@@H]23)cc1OC
InChIInChI=1S/C26H26F3N5O3/c1-36-22-6-4-18(13-23(22)37-2)32-25(35)19-12-16-11-17(26(27,28)29)3-5-20(16)34-10-9-33(15-21(19)34)24-14-30-7-8-31-24/h3-8,11,13-14,19,21H,9-10,12,15H2,1-2H3,(H,32,35)/t19-,21+/m1/s1
InChIKeyVMNMPMJTONYINN-CTNGQTDRSA-N
MW513.52 g/mol
LogP4.02
Rot. Bonds5

About (4aR,5R)-N-(3,4-dimethoxyphenyl)-3-pyrazin-2-yl-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide

(4aR,5R)-N-(3,4-dimethoxyphenyl)-3-pyrazin-2-yl-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide (PubChem CID 99729670) has the molecular formula C26H26F3N5O3 and a molecular weight of 513.52 g/mol. Its IUPAC name is (4aR,5R)-N-(3,4-dimethoxyphenyl)-3-pyrazin-2-yl-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide.

Molecular Properties

Compound Name(4aR,5R)-N-(3,4-dimethoxyphenyl)-3-pyrazin-2-yl-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
PubChem CID99729670
Molecular FormulaC26H26F3N5O3
Molecular Weight513.52 g/mol
Exact Mass513.20
IUPAC Name(4aR,5R)-N-(3,4-dimethoxyphenyl)-3-pyrazin-2-yl-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
SMILESCOc1ccc(NC(=O)[C@@H]2Cc3cc(C(F)(F)F)ccc3N3CCN(c4cnccn4)C[C@@H]23)cc1OC
InChIInChI=1S/C26H26F3N5O3/c1-36-22-6-4-18(13-23(22)37-2)32-25(35)19-12-16-11-17(26(27,28)29)3-5-20(16)34-10-9-33(15-21(19)34)24-14-30-7-8-31-24/h3-8,11,13-14,19,21H,9-10,12,15H2,1-2H3,(H,32,35)/t19-,21+/m1/s1
InChIKeyVMNMPMJTONYINN-CTNGQTDRSA-N
XLogP4.02
TPSA79.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.52
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (4aR,5R)-N-(3,4-dimethoxyphenyl)-3-pyrazin-2-yl-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide with MolForge

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Related Compounds

(4aR,5R)-3-pyrazin-2-yl-N-(pyridin-2-ylmethyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 99732785
(4aS,5R)-N-(4-fluorophenyl)-3-(4-methoxyphenyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 129428011
(4aS,5S)-N-(4-fluorophenyl)-3-(4-methylphenyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 129427359
(4aS,5S)-N-(4-fluorophenyl)-3-phenyl-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 98624276
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-fluorophenyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 42803683
(4aR,5R)-3-(4-methoxyphenyl)-N-(pyridin-3-ylmethyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 98623719
(4aS,5R)-3-(2-methoxyphenyl)-N-[2-(2-methoxyphenyl)ethyl]-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 98383407
(4aS,5S)-N-(3-methoxypropyl)-8-nitro-3-pyrazin-2-yl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 93123323
(4aR,5R)-3-(2-methoxyphenyl)-N-(2-morpholin-4-ylethyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 99732734
(4aR,5S)-9-methoxy-N-prop-2-enyl-3-pyrazin-2-yl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 99731450
(4aS,5R)-N-[(4-fluorophenyl)methyl]-9-methoxy-3-pyrazin-2-yl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 93125558
[(4aS,5R)-3-pyridin-2-yl-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-5-yl]-[(2R,6R)-2,6-dimethylmorpholin-4-yl]methanone
CID 93123539

Frequently Asked Questions

What is the IUPAC name of (4aR,5R)-N-(3,4-dimethoxyphenyl)-3-pyrazin-2-yl-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide?
The IUPAC name of (4aR,5R)-N-(3,4-dimethoxyphenyl)-3-pyrazin-2-yl-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide (CID 99729670) is (4aR,5R)-N-(3,4-dimethoxyphenyl)-3-pyrazin-2-yl-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide.
What is the SMILES notation for (4aR,5R)-N-(3,4-dimethoxyphenyl)-3-pyrazin-2-yl-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide?
The canonical SMILES for (4aR,5R)-N-(3,4-dimethoxyphenyl)-3-pyrazin-2-yl-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide is COc1ccc(NC(=O)[C@@H]2Cc3cc(C(F)(F)F)ccc3N3CCN(c4cnccn4)C[C@@H]23)cc1OC.
What is the InChIKey of (4aR,5R)-N-(3,4-dimethoxyphenyl)-3-pyrazin-2-yl-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide?
The InChIKey is VMNMPMJTONYINN-CTNGQTDRSA-N. The full InChI is InChI=1S/C26H26F3N5O3/c1-36-22-6-4-18(13-23(22)37-2)32-25(35)19-12-16-11-17(26(27,28)29)3-5-20(16)34-10-9-33(15-21(19)34)24-14-30-7-8-31-24/h3-8,11,13-14,19,21H,9-10,12,15H2,1-2H3,(H,32,35)/t19-,21+/m1/s1.
What are the key properties of (4aR,5R)-N-(3,4-dimethoxyphenyl)-3-pyrazin-2-yl-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide?
(4aR,5R)-N-(3,4-dimethoxyphenyl)-3-pyrazin-2-yl-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide has a molecular weight of 513.52 g/mol, XLogP of 4.02, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,5R)-N-(3,4-dimethoxyphenyl)-3-pyrazin-2-yl-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide is sourced from PubChem (CID 99729670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).