N-[2-(dimethylamino)ethyl]-4-[4-(2-hydroxyethyl)-1-oxo-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-6-yl]benzamide;2,2,2-trifluoroacetic acid

C29H30F6N4O6 — CID 90374593

IUPACN-[2-(dimethylamino)ethyl]-4-[4-(2-hydroxyethyl)-1-oxo-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-6-yl]benzamide;2,2,2-trifluoroacetic acid
SMILESCN(C)CCNC(=O)c1ccc(-c2c(-c3cccc(OC(F)(F)F)c3)cc3n2C(CCO)CNC3=O)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C27H29F3N4O4.C2HF3O2/c1-33(2)12-11-31-25(36)18-8-6-17(7-9-18)24-22(19-4-3-5-21(14-19)38-27(28,29)30)15-23-26(37)32-16-20(10-13-35)34(23)24;3-2(4,5)1(6)7/h3-9,14-15,20,35H,10-13,16H2,1-2H3,(H,31,36)(H,32,37);(H,6,7)
InChIKeyBJBDBKBCTUEGIX-UHFFFAOYSA-N
MW644.57 g/mol
LogP4.31
Rot. Bonds9

About N-[2-(dimethylamino)ethyl]-4-[4-(2-hydroxyethyl)-1-oxo-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-6-yl]benzamide;2,2,2-trifluoroacetic acid

N-[2-(dimethylamino)ethyl]-4-[4-(2-hydroxyethyl)-1-oxo-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-6-yl]benzamide;2,2,2-trifluoroacetic acid (PubChem CID 90374593) has the molecular formula C29H30F6N4O6 and a molecular weight of 644.57 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-4-[4-(2-hydroxyethyl)-1-oxo-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-6-yl]benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-4-[4-(2-hydroxyethyl)-1-oxo-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-6-yl]benzamide;2,2,2-trifluoroacetic acid
PubChem CID90374593
Molecular FormulaC29H30F6N4O6
Molecular Weight644.57 g/mol
Exact Mass644.21
IUPAC NameN-[2-(dimethylamino)ethyl]-4-[4-(2-hydroxyethyl)-1-oxo-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-6-yl]benzamide;2,2,2-trifluoroacetic acid
SMILESCN(C)CCNC(=O)c1ccc(-c2c(-c3cccc(OC(F)(F)F)c3)cc3n2C(CCO)CNC3=O)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C27H29F3N4O4.C2HF3O2/c1-33(2)12-11-31-25(36)18-8-6-17(7-9-18)24-22(19-4-3-5-21(14-19)38-27(28,29)30)15-23-26(37)32-16-20(10-13-35)34(23)24;3-2(4,5)1(6)7/h3-9,14-15,20,35H,10-13,16H2,1-2H3,(H,31,36)(H,32,37);(H,6,7)
InChIKeyBJBDBKBCTUEGIX-UHFFFAOYSA-N
XLogP4.31
TPSA133.13 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500644.57
LogP ≤ 54.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-4-[4-(2-hydroxyethyl)-1-oxo-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-6-yl]benzamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[2-(dimethylamino)ethyl]-4-[4-(2-hydroxyethyl)-1-oxo-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-6-yl]benzamide;2,2,2-trifluoroacetic acid (CID 90374593) is N-[2-(dimethylamino)ethyl]-4-[4-(2-hydroxyethyl)-1-oxo-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-6-yl]benzamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-4-[4-(2-hydroxyethyl)-1-oxo-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-6-yl]benzamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-4-[4-(2-hydroxyethyl)-1-oxo-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-6-yl]benzamide;2,2,2-trifluoroacetic acid is CN(C)CCNC(=O)c1ccc(-c2c(-c3cccc(OC(F)(F)F)c3)cc3n2C(CCO)CNC3=O)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-4-[4-(2-hydroxyethyl)-1-oxo-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-6-yl]benzamide;2,2,2-trifluoroacetic acid?
The InChIKey is BJBDBKBCTUEGIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F3N4O4.C2HF3O2/c1-33(2)12-11-31-25(36)18-8-6-17(7-9-18)24-22(19-4-3-5-21(14-19)38-27(28,29)30)15-23-26(37)32-16-20(10-13-35)34(23)24;3-2(4,5)1(6)7/h3-9,14-15,20,35H,10-13,16H2,1-2H3,(H,31,36)(H,32,37);(H,6,7).
What are the key properties of N-[2-(dimethylamino)ethyl]-4-[4-(2-hydroxyethyl)-1-oxo-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-6-yl]benzamide;2,2,2-trifluoroacetic acid?
N-[2-(dimethylamino)ethyl]-4-[4-(2-hydroxyethyl)-1-oxo-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-6-yl]benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 644.57 g/mol, XLogP of 4.31, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-4-[4-(2-hydroxyethyl)-1-oxo-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-6-yl]benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 90374593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).