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

C33H40F3N5O4 — CID 118492401

IUPACtert-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
SMILESCN1CCN(Cc2ccc(-c3c(-c4cccc(OC(F)(F)F)c4)cc4n3[C@@H](CCN(C(=O)O)C(C)(C)C)CNC4=O)cc2)CC1
InChIInChI=1S/C33H40F3N5O4/c1-32(2,3)40(31(43)44)13-12-25-20-37-30(42)28-19-27(24-6-5-7-26(18-24)45-33(34,35)36)29(41(25)28)23-10-8-22(9-11-23)21-39-16-14-38(4)15-17-39/h5-11,18-19,25H,12-17,20-21H2,1-4H3,(H,37,42)(H,43,44)/t25-/m0/s1
InChIKeyNSNPOOWBSWTJED-VWLOTQADSA-N
MW627.71 g/mol
LogP5.92
Rot. Bonds8

About 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

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 (PubChem CID 118492401) has the molecular formula C33H40F3N5O4 and a molecular weight of 627.71 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID118492401
Molecular FormulaC33H40F3N5O4
Molecular Weight627.71 g/mol
Exact Mass627.30
IUPAC Nametert-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
SMILESCN1CCN(Cc2ccc(-c3c(-c4cccc(OC(F)(F)F)c4)cc4n3[C@@H](CCN(C(=O)O)C(C)(C)C)CNC4=O)cc2)CC1
InChIInChI=1S/C33H40F3N5O4/c1-32(2,3)40(31(43)44)13-12-25-20-37-30(42)28-19-27(24-6-5-7-26(18-24)45-33(34,35)36)29(41(25)28)23-10-8-22(9-11-23)21-39-16-14-38(4)15-17-39/h5-11,18-19,25H,12-17,20-21H2,1-4H3,(H,37,42)(H,43,44)/t25-/m0/s1
InChIKeyNSNPOOWBSWTJED-VWLOTQADSA-N
XLogP5.92
TPSA90.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.71
LogP ≤ 55.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN1CCN(Cc2ccc(-c3c(-c4cccc(OC(F)(F)F)c4)cc4n3[C@@H](CCN(C(=O)O)C(C)(C)C)CNC4=O)cc2)CC1.
What is the InChIKey of 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?
The InChIKey is NSNPOOWBSWTJED-VWLOTQADSA-N. The full InChI is InChI=1S/C33H40F3N5O4/c1-32(2,3)40(31(43)44)13-12-25-20-37-30(42)28-19-27(24-6-5-7-26(18-24)45-33(34,35)36)29(41(25)28)23-10-8-22(9-11-23)21-39-16-14-38(4)15-17-39/h5-11,18-19,25H,12-17,20-21H2,1-4H3,(H,37,42)(H,43,44)/t25-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 627.71 g/mol, XLogP of 5.92, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 118492401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).