2-[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 2,2,2-trifluoroacetate

C30H30F6N4O4 — CID 90374283

IUPAC2-[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 2,2,2-trifluoroacetate
SMILESCN1CCN(Cc2ccc(-c3c(-c4cccc(OC(F)(F)F)c4)cc4n3C(CCOC(=O)C(F)(F)F)CNC4=O)cc2)CC1
InChIInChI=1S/C30H30F6N4O4/c1-38-10-12-39(13-11-38)18-19-5-7-20(8-6-19)26-24(21-3-2-4-23(15-21)44-30(34,35)36)16-25-27(41)37-17-22(40(25)26)9-14-43-28(42)29(31,32)33/h2-8,15-16,22H,9-14,17-18H2,1H3,(H,37,41)
InChIKeyQQKNGMZFTNVAKG-UHFFFAOYSA-N
MW624.58 g/mol
LogP5.25
Rot. Bonds8

About 2-[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 2,2,2-trifluoroacetate

2-[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 2,2,2-trifluoroacetate (PubChem CID 90374283) has the molecular formula C30H30F6N4O4 and a molecular weight of 624.58 g/mol. Its IUPAC name is 2-[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 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name2-[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 2,2,2-trifluoroacetate
PubChem CID90374283
Molecular FormulaC30H30F6N4O4
Molecular Weight624.58 g/mol
Exact Mass624.22
IUPAC Name2-[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 2,2,2-trifluoroacetate
SMILESCN1CCN(Cc2ccc(-c3c(-c4cccc(OC(F)(F)F)c4)cc4n3C(CCOC(=O)C(F)(F)F)CNC4=O)cc2)CC1
InChIInChI=1S/C30H30F6N4O4/c1-38-10-12-39(13-11-38)18-19-5-7-20(8-6-19)26-24(21-3-2-4-23(15-21)44-30(34,35)36)16-25-27(41)37-17-22(40(25)26)9-14-43-28(42)29(31,32)33/h2-8,15-16,22H,9-14,17-18H2,1H3,(H,37,41)
InChIKeyQQKNGMZFTNVAKG-UHFFFAOYSA-N
XLogP5.25
TPSA76.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.58
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[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 2,2,2-trifluoroacetate with MolForge

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Related Compounds

N-(1-Isopropylpiperidin-4-YL)-1-(3-methoxybenzyl)-1H-indole-2-carboxamide
CID 6540267
(4~{S})-4-(2-azanylethyl)-6-phenyl-7-[3-(trifluoromethyloxy)phenyl]-3,4-dihydropyrrolo[1,2-a]pyrazin-1-ol
CID 71522495
(5-(1-isopropylpiperidin-4-yloxy)-1-(2,2,2-trifluoroethyl)-1H-indol-2-yl)(morpholino)methanone
CID 11503379
(4,4-difluoropiperidin-1-yl)(5-(1-isopropylpiperidin-4-yloxy)-1-(2,2,2-trifluoroethyl)-1H-indol-2-yl)methanone
CID 11663122
(6S)-6-benzyl-1-[[3-(difluoromethoxy)phenyl]methyl]-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one
CID 122600565
[4-[[[1-[(3-Carbamimidoylphenyl)methyl]-5-phenylmethoxyindole-2-carbonyl]amino]methyl]phenyl]-trimethylazanium;2,2,2-trifluoroacetate
CID 11028729
(3,3-difluoropiperidin-1-yl)(5-(1-isopropylpiperidin-4-yloxy)-1H-indol-2-yl)methanone
CID 11495137
1-(2-(4,4-difluoropiperidine-1-carbonyl)-5-(1-isopropylpiperidin-4-yloxy)-1H-indol-1-yl)ethanone
CID 11510623
(4,4-Difluoropiperidin-1-yl)[5-(1-isopropyl-piperidin-4-yloxy)-1H-indol-2-yl]methanone
CID 11603838
(4,4-difluoropiperidin-1-yl)(1-isopropyl-5-((1-isopropylpiperidin-4-yl)oxy)-1H-indol-2-yl)methanone
CID 11619260
(R)-8-(3-(2-methylpyrrolidin-1-yl)propoxy)-3,4-dihydropyrazino[1,2-a]indol-1(2H)-one
CID 16122898
2-isopropyl-8-(1-isopropylpiperidin-4-yloxy)-3,4-dihydropyrazino[1,2-a]indol-1(2H)-one
CID 16678214

Frequently Asked Questions

What is the IUPAC name of 2-[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 2,2,2-trifluoroacetate?
The IUPAC name of 2-[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 2,2,2-trifluoroacetate (CID 90374283) is 2-[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 2,2,2-trifluoroacetate.
What is the SMILES notation for 2-[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 2,2,2-trifluoroacetate?
The canonical SMILES for 2-[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 2,2,2-trifluoroacetate is CN1CCN(Cc2ccc(-c3c(-c4cccc(OC(F)(F)F)c4)cc4n3C(CCOC(=O)C(F)(F)F)CNC4=O)cc2)CC1.
What is the InChIKey of 2-[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 2,2,2-trifluoroacetate?
The InChIKey is QQKNGMZFTNVAKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F6N4O4/c1-38-10-12-39(13-11-38)18-19-5-7-20(8-6-19)26-24(21-3-2-4-23(15-21)44-30(34,35)36)16-25-27(41)37-17-22(40(25)26)9-14-43-28(42)29(31,32)33/h2-8,15-16,22H,9-14,17-18H2,1H3,(H,37,41).
What are the key properties of 2-[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 2,2,2-trifluoroacetate?
2-[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 2,2,2-trifluoroacetate has a molecular weight of 624.58 g/mol, XLogP of 5.25, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[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 2,2,2-trifluoroacetate is sourced from PubChem (CID 90374283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).