tert-butyl-[2-[(4S)-8-[4-[(dimethylamino)methyl]phenyl]-1-oxo-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]ethyl]carbamic acid;2,2,2-trifluoroacetic acid

C32H36F6N4O6 — CID 118492410

IUPACtert-butyl-[2-[(4S)-8-[4-[(dimethylamino)methyl]phenyl]-1-oxo-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]ethyl]carbamic acid;2,2,2-trifluoroacetic acid
SMILESCN(C)Cc1ccc(-c2c(-c3cccc(OC(F)(F)F)c3)cn3c2C(=O)NC[C@@H]3CCN(C(=O)O)C(C)(C)C)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C30H35F3N4O4.C2HF3O2/c1-29(2,3)37(28(39)40)14-13-22-16-34-27(38)26-25(20-11-9-19(10-12-20)17-35(4)5)24(18-36(22)26)21-7-6-8-23(15-21)41-30(31,32)33;3-2(4,5)1(6)7/h6-12,15,18,22H,13-14,16-17H2,1-5H3,(H,34,38)(H,39,40);(H,6,7)/t22-;/m0./s1
InChIKeyZFPQSGSPXRMFPT-FTBISJDPSA-N
MW686.65 g/mol
LogP6.87
Rot. Bonds8

About tert-butyl-[2-[(4S)-8-[4-[(dimethylamino)methyl]phenyl]-1-oxo-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]ethyl]carbamic acid;2,2,2-trifluoroacetic acid

tert-butyl-[2-[(4S)-8-[4-[(dimethylamino)methyl]phenyl]-1-oxo-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]ethyl]carbamic acid;2,2,2-trifluoroacetic acid (PubChem CID 118492410) has the molecular formula C32H36F6N4O6 and a molecular weight of 686.65 g/mol. Its IUPAC name is tert-butyl-[2-[(4S)-8-[4-[(dimethylamino)methyl]phenyl]-1-oxo-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]ethyl]carbamic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Nametert-butyl-[2-[(4S)-8-[4-[(dimethylamino)methyl]phenyl]-1-oxo-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]ethyl]carbamic acid;2,2,2-trifluoroacetic acid
PubChem CID118492410
Molecular FormulaC32H36F6N4O6
Molecular Weight686.65 g/mol
Exact Mass686.25
IUPAC Nametert-butyl-[2-[(4S)-8-[4-[(dimethylamino)methyl]phenyl]-1-oxo-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]ethyl]carbamic acid;2,2,2-trifluoroacetic acid
SMILESCN(C)Cc1ccc(-c2c(-c3cccc(OC(F)(F)F)c3)cn3c2C(=O)NC[C@@H]3CCN(C(=O)O)C(C)(C)C)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C30H35F3N4O4.C2HF3O2/c1-29(2,3)37(28(39)40)14-13-22-16-34-27(38)26-25(20-11-9-19(10-12-20)17-35(4)5)24(18-36(22)26)21-7-6-8-23(15-21)41-30(31,32)33;3-2(4,5)1(6)7/h6-12,15,18,22H,13-14,16-17H2,1-5H3,(H,34,38)(H,39,40);(H,6,7)/t22-;/m0./s1
InChIKeyZFPQSGSPXRMFPT-FTBISJDPSA-N
XLogP6.87
TPSA124.34 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.65
LogP ≤ 56.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze tert-butyl-[2-[(4S)-8-[4-[(dimethylamino)methyl]phenyl]-1-oxo-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]ethyl]carbamic acid;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

tert-butyl-[2-[(4S)-6-[4-[(dimethylamino)methyl]phenyl]-1-oxo-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]ethyl]carbamic acid;2,2,2-trifluoroacetic acid
CID 118492377
tert-butyl-[2-[(4S)-6-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-oxo-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]ethyl]carbamic acid
CID 118492401
tert-butyl-[3-[(4S)-6-[4-(hydroxymethyl)phenyl]-1-oxo-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]propyl]carbamic acid
CID 118492446
tert-butyl-[3-[(4S)-6-(4-hydroxyphenyl)-1-oxo-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]propyl]carbamic acid
CID 118492369
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
4-(2-chloroethyl)-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one
CID 89487154
4-(2-aminoethyl)-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one
CID 71523179
4-(2-aminoethyl)-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one;hydrochloride
CID 90373947
tert-butyl N-[2-[6-iodo-1-oxo-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]ethyl]carbamate
CID 86732561
methyl 4-[4-(2-hydroxyethyl)-1-oxo-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-6-yl]benzoate
CID 89487494
(4S)-4-(2-aminoethyl)-6-(3-phenylphenyl)-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one
CID 71522845
N,N-dimethyl-1-[2-[3-(trifluoromethoxy)phenyl]phenyl]methanamine
CID 139942776

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[2-[(4S)-8-[4-[(dimethylamino)methyl]phenyl]-1-oxo-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]ethyl]carbamic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of tert-butyl-[2-[(4S)-8-[4-[(dimethylamino)methyl]phenyl]-1-oxo-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]ethyl]carbamic acid;2,2,2-trifluoroacetic acid (CID 118492410) is tert-butyl-[2-[(4S)-8-[4-[(dimethylamino)methyl]phenyl]-1-oxo-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]ethyl]carbamic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for tert-butyl-[2-[(4S)-8-[4-[(dimethylamino)methyl]phenyl]-1-oxo-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]ethyl]carbamic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for tert-butyl-[2-[(4S)-8-[4-[(dimethylamino)methyl]phenyl]-1-oxo-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]ethyl]carbamic acid;2,2,2-trifluoroacetic acid is CN(C)Cc1ccc(-c2c(-c3cccc(OC(F)(F)F)c3)cn3c2C(=O)NC[C@@H]3CCN(C(=O)O)C(C)(C)C)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of tert-butyl-[2-[(4S)-8-[4-[(dimethylamino)methyl]phenyl]-1-oxo-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]ethyl]carbamic acid;2,2,2-trifluoroacetic acid?
The InChIKey is ZFPQSGSPXRMFPT-FTBISJDPSA-N. The full InChI is InChI=1S/C30H35F3N4O4.C2HF3O2/c1-29(2,3)37(28(39)40)14-13-22-16-34-27(38)26-25(20-11-9-19(10-12-20)17-35(4)5)24(18-36(22)26)21-7-6-8-23(15-21)41-30(31,32)33;3-2(4,5)1(6)7/h6-12,15,18,22H,13-14,16-17H2,1-5H3,(H,34,38)(H,39,40);(H,6,7)/t22-;/m0./s1.
What are the key properties of tert-butyl-[2-[(4S)-8-[4-[(dimethylamino)methyl]phenyl]-1-oxo-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]ethyl]carbamic acid;2,2,2-trifluoroacetic acid?
tert-butyl-[2-[(4S)-8-[4-[(dimethylamino)methyl]phenyl]-1-oxo-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]ethyl]carbamic acid;2,2,2-trifluoroacetic acid has a molecular weight of 686.65 g/mol, XLogP of 6.87, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[2-[(4S)-8-[4-[(dimethylamino)methyl]phenyl]-1-oxo-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]ethyl]carbamic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118492410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).