1-[2-[1-(2-methylpropyl)-7-methylsulfonyl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-(trifluoromethyl)pyrimidin-5-yl]ethanone

C22H24F3N5O3S — CID 144981430

IUPAC1-[2-[1-(2-methylpropyl)-7-methylsulfonyl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-(trifluoromethyl)pyrimidin-5-yl]ethanone
SMILESCC(=O)c1cnc(N2CCn3c(nc4ccc(S(C)(=O)=O)cc43)C2CC(C)C)nc1C(F)(F)F
InChIInChI=1S/C22H24F3N5O3S/c1-12(2)9-18-20-27-16-6-5-14(34(4,32)33)10-17(16)29(20)7-8-30(18)21-26-11-15(13(3)31)19(28-21)22(23,24)25/h5-6,10-12,18H,7-9H2,1-4H3
InChIKeyPDBWFIGPEPPRIR-UHFFFAOYSA-N
MW495.53 g/mol
LogP4.06
Rot. Bonds5

About 1-[2-[1-(2-methylpropyl)-7-methylsulfonyl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-(trifluoromethyl)pyrimidin-5-yl]ethanone

1-[2-[1-(2-methylpropyl)-7-methylsulfonyl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-(trifluoromethyl)pyrimidin-5-yl]ethanone (PubChem CID 144981430) has the molecular formula C22H24F3N5O3S and a molecular weight of 495.53 g/mol. Its IUPAC name is 1-[2-[1-(2-methylpropyl)-7-methylsulfonyl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-(trifluoromethyl)pyrimidin-5-yl]ethanone.

Molecular Properties

Compound Name1-[2-[1-(2-methylpropyl)-7-methylsulfonyl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-(trifluoromethyl)pyrimidin-5-yl]ethanone
PubChem CID144981430
Molecular FormulaC22H24F3N5O3S
Molecular Weight495.53 g/mol
Exact Mass495.16
IUPAC Name1-[2-[1-(2-methylpropyl)-7-methylsulfonyl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-(trifluoromethyl)pyrimidin-5-yl]ethanone
SMILESCC(=O)c1cnc(N2CCn3c(nc4ccc(S(C)(=O)=O)cc43)C2CC(C)C)nc1C(F)(F)F
InChIInChI=1S/C22H24F3N5O3S/c1-12(2)9-18-20-27-16-6-5-14(34(4,32)33)10-17(16)29(20)7-8-30(18)21-26-11-15(13(3)31)19(28-21)22(23,24)25/h5-6,10-12,18H,7-9H2,1-4H3
InChIKeyPDBWFIGPEPPRIR-UHFFFAOYSA-N
XLogP4.06
TPSA98.05 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.53
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

2-(7-methylsulfonyl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl)-4-(trifluoromethyl)pyrimidine-5-carboxylic acid
CID 163536384
[2-[(1R)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-4-(trifluoromethyl)pyrimidin-5-yl]methanol
CID 71737122
[(1S)-2-[5-(hydroxymethyl)-4-(trifluoromethyl)pyrimidin-2-yl]-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-8-yl]methanol;methanol
CID 159531589
2-[2-[(1S)-8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-(trifluoromethyl)pyrimidin-5-yl]propan-2-ol
CID 71736151
1-[2-[(1R)-8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-(trifluoromethyl)pyrimidin-5-yl]propan-1-ol
CID 71722093
tert-butyl (1R)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-2-carboxylate
CID 121420696
2-[2-(7-methylsulfanyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl)-4-(trifluoromethyl)pyrimidin-5-yl]propan-2-ol
CID 142489069
5-[4-[5-acetyl-4-(trifluoromethyl)pyrimidin-2-yl]-3-propan-2-ylpiperazin-1-yl]-2-fluoro-N-methylbenzenesulfonamide
CID 130308282
ethyl 4-methyl-2-(7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl)pyrimidine-5-carboxylate;4-methyl-2-(7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl)pyrimidine-5-carboxamide;1-[4-methyl-2-[(1S)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]pyrimidin-5-yl]ethanone;[4-methyl-2-(7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl)pyrimidin-5-yl]methanol;2-[4-methyl-2-(7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl)pyrimidin-5-yl]propan-2-ol;[(1S)-2-(4-methylpyrimidin-2-yl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-8-yl]methanol
CID 160526713
(1S)-1-[2-[(1R)-8-(hydroxymethyl)-7-methyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-(trifluoromethyl)pyrimidin-5-yl]propan-1-ol
CID 161334372
2-[8-(hydroxymethyl)-7-methylsulfanyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylic acid
CID 144981422
1-[2-(8-ethyl-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl)-4-methylpyrimidin-5-yl]ethanone;2-[2-[(1R)-8-ethyl-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-4-methylpyrimidin-5-yl]propan-2-ol;bis(1-[4-methyl-2-[(1S)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]pyrimidin-5-yl]ethanol);[4-methyl-2-[(1R)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]pyrimidin-5-yl]methanol;[4-methyl-2-[(1S)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]pyrimidin-5-yl]methanol
CID 157305808

Frequently Asked Questions

What is the IUPAC name of 1-[2-[1-(2-methylpropyl)-7-methylsulfonyl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-(trifluoromethyl)pyrimidin-5-yl]ethanone?
The IUPAC name of 1-[2-[1-(2-methylpropyl)-7-methylsulfonyl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-(trifluoromethyl)pyrimidin-5-yl]ethanone (CID 144981430) is 1-[2-[1-(2-methylpropyl)-7-methylsulfonyl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-(trifluoromethyl)pyrimidin-5-yl]ethanone.
What is the SMILES notation for 1-[2-[1-(2-methylpropyl)-7-methylsulfonyl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-(trifluoromethyl)pyrimidin-5-yl]ethanone?
The canonical SMILES for 1-[2-[1-(2-methylpropyl)-7-methylsulfonyl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-(trifluoromethyl)pyrimidin-5-yl]ethanone is CC(=O)c1cnc(N2CCn3c(nc4ccc(S(C)(=O)=O)cc43)C2CC(C)C)nc1C(F)(F)F.
What is the InChIKey of 1-[2-[1-(2-methylpropyl)-7-methylsulfonyl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-(trifluoromethyl)pyrimidin-5-yl]ethanone?
The InChIKey is PDBWFIGPEPPRIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3N5O3S/c1-12(2)9-18-20-27-16-6-5-14(34(4,32)33)10-17(16)29(20)7-8-30(18)21-26-11-15(13(3)31)19(28-21)22(23,24)25/h5-6,10-12,18H,7-9H2,1-4H3.
What are the key properties of 1-[2-[1-(2-methylpropyl)-7-methylsulfonyl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-(trifluoromethyl)pyrimidin-5-yl]ethanone?
1-[2-[1-(2-methylpropyl)-7-methylsulfonyl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-(trifluoromethyl)pyrimidin-5-yl]ethanone has a molecular weight of 495.53 g/mol, XLogP of 4.06, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[1-(2-methylpropyl)-7-methylsulfonyl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-(trifluoromethyl)pyrimidin-5-yl]ethanone is sourced from PubChem (CID 144981430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).