N-[6-[(dimethylamino)methyl]-1,2,3,4-tetrahydronaphthalen-2-yl]-2-[2-[3-(trifluoromethyl)phenyl]sulfonyl-6H-pyrrolo[1,2-a]pyrazin-1-yl]acetamide

C29H31F3N4O3S — CID 46909482

IUPACN-[6-[(dimethylamino)methyl]-1,2,3,4-tetrahydronaphthalen-2-yl]-2-[2-[3-(trifluoromethyl)phenyl]sulfonyl-6H-pyrrolo[1,2-a]pyrazin-1-yl]acetamide
SMILESCN(C)Cc1ccc2c(c1)CCC(NC(=O)CC1=C3C=CCN3C=CN1S(=O)(=O)c1cccc(C(F)(F)F)c1)C2
InChIInChI=1S/C29H31F3N4O3S/c1-34(2)19-20-8-9-22-16-24(11-10-21(22)15-20)33-28(37)18-27-26-7-4-12-35(26)13-14-36(27)40(38,39)25-6-3-5-23(17-25)29(30,31)32/h3-9,13-15,17,24H,10-12,16,18-19H2,1-2H3,(H,33,37)
InChIKeyCZSZNJCBBNZMOK-UHFFFAOYSA-N
MW572.65 g/mol
LogP4.39
Rot. Bonds7

About N-[6-[(dimethylamino)methyl]-1,2,3,4-tetrahydronaphthalen-2-yl]-2-[2-[3-(trifluoromethyl)phenyl]sulfonyl-6H-pyrrolo[1,2-a]pyrazin-1-yl]acetamide

N-[6-[(dimethylamino)methyl]-1,2,3,4-tetrahydronaphthalen-2-yl]-2-[2-[3-(trifluoromethyl)phenyl]sulfonyl-6H-pyrrolo[1,2-a]pyrazin-1-yl]acetamide (PubChem CID 46909482) has the molecular formula C29H31F3N4O3S and a molecular weight of 572.65 g/mol. Its IUPAC name is N-[6-[(dimethylamino)methyl]-1,2,3,4-tetrahydronaphthalen-2-yl]-2-[2-[3-(trifluoromethyl)phenyl]sulfonyl-6H-pyrrolo[1,2-a]pyrazin-1-yl]acetamide.

Molecular Properties

Compound NameN-[6-[(dimethylamino)methyl]-1,2,3,4-tetrahydronaphthalen-2-yl]-2-[2-[3-(trifluoromethyl)phenyl]sulfonyl-6H-pyrrolo[1,2-a]pyrazin-1-yl]acetamide
PubChem CID46909482
Molecular FormulaC29H31F3N4O3S
Molecular Weight572.65 g/mol
Exact Mass572.21
IUPAC NameN-[6-[(dimethylamino)methyl]-1,2,3,4-tetrahydronaphthalen-2-yl]-2-[2-[3-(trifluoromethyl)phenyl]sulfonyl-6H-pyrrolo[1,2-a]pyrazin-1-yl]acetamide
SMILESCN(C)Cc1ccc2c(c1)CCC(NC(=O)CC1=C3C=CCN3C=CN1S(=O)(=O)c1cccc(C(F)(F)F)c1)C2
InChIInChI=1S/C29H31F3N4O3S/c1-34(2)19-20-8-9-22-16-24(11-10-21(22)15-20)33-28(37)18-27-26-7-4-12-35(26)13-14-36(27)40(38,39)25-6-3-5-23(17-25)29(30,31)32/h3-9,13-15,17,24H,10-12,16,18-19H2,1-2H3,(H,33,37)
InChIKeyCZSZNJCBBNZMOK-UHFFFAOYSA-N
XLogP4.39
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.65
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[6-[(dimethylamino)methyl]-1,2,3,4-tetrahydronaphthalen-2-yl]-2-[2-[3-(trifluoromethyl)phenyl]sulfonyl-6H-pyrrolo[1,2-a]pyrazin-1-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[6-[(dimethylamino)methyl]-1,2,3,4-tetrahydronaphthalen-2-yl]-2-[2-[3-(trifluoromethyl)phenyl]sulfonyl-6H-pyrrolo[1,2-a]pyrazin-1-yl]acetamide?
The IUPAC name of N-[6-[(dimethylamino)methyl]-1,2,3,4-tetrahydronaphthalen-2-yl]-2-[2-[3-(trifluoromethyl)phenyl]sulfonyl-6H-pyrrolo[1,2-a]pyrazin-1-yl]acetamide (CID 46909482) is N-[6-[(dimethylamino)methyl]-1,2,3,4-tetrahydronaphthalen-2-yl]-2-[2-[3-(trifluoromethyl)phenyl]sulfonyl-6H-pyrrolo[1,2-a]pyrazin-1-yl]acetamide.
What is the SMILES notation for N-[6-[(dimethylamino)methyl]-1,2,3,4-tetrahydronaphthalen-2-yl]-2-[2-[3-(trifluoromethyl)phenyl]sulfonyl-6H-pyrrolo[1,2-a]pyrazin-1-yl]acetamide?
The canonical SMILES for N-[6-[(dimethylamino)methyl]-1,2,3,4-tetrahydronaphthalen-2-yl]-2-[2-[3-(trifluoromethyl)phenyl]sulfonyl-6H-pyrrolo[1,2-a]pyrazin-1-yl]acetamide is CN(C)Cc1ccc2c(c1)CCC(NC(=O)CC1=C3C=CCN3C=CN1S(=O)(=O)c1cccc(C(F)(F)F)c1)C2.
What is the InChIKey of N-[6-[(dimethylamino)methyl]-1,2,3,4-tetrahydronaphthalen-2-yl]-2-[2-[3-(trifluoromethyl)phenyl]sulfonyl-6H-pyrrolo[1,2-a]pyrazin-1-yl]acetamide?
The InChIKey is CZSZNJCBBNZMOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F3N4O3S/c1-34(2)19-20-8-9-22-16-24(11-10-21(22)15-20)33-28(37)18-27-26-7-4-12-35(26)13-14-36(27)40(38,39)25-6-3-5-23(17-25)29(30,31)32/h3-9,13-15,17,24H,10-12,16,18-19H2,1-2H3,(H,33,37).
What are the key properties of N-[6-[(dimethylamino)methyl]-1,2,3,4-tetrahydronaphthalen-2-yl]-2-[2-[3-(trifluoromethyl)phenyl]sulfonyl-6H-pyrrolo[1,2-a]pyrazin-1-yl]acetamide?
N-[6-[(dimethylamino)methyl]-1,2,3,4-tetrahydronaphthalen-2-yl]-2-[2-[3-(trifluoromethyl)phenyl]sulfonyl-6H-pyrrolo[1,2-a]pyrazin-1-yl]acetamide has a molecular weight of 572.65 g/mol, XLogP of 4.39, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[(dimethylamino)methyl]-1,2,3,4-tetrahydronaphthalen-2-yl]-2-[2-[3-(trifluoromethyl)phenyl]sulfonyl-6H-pyrrolo[1,2-a]pyrazin-1-yl]acetamide is sourced from PubChem (CID 46909482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).