methyl 2-[5-(2-hydroxypropan-2-yl)-4-(trifluoromethyl)pyrimidin-2-yl]-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-8-carboxylate

C24H28F3N5O5S — CID 123889017

IUPACmethyl 2-[5-(2-hydroxypropan-2-yl)-4-(trifluoromethyl)pyrimidin-2-yl]-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-8-carboxylate
SMILESCOC(=O)c1cc2nc3n(c2cc1S(C)(=O)=O)CCN(c1ncc(C(C)(C)O)c(C(F)(F)F)n1)C3C(C)C
InChIInChI=1S/C24H28F3N5O5S/c1-12(2)18-20-29-15-9-13(21(33)37-5)17(38(6,35)36)10-16(15)31(20)7-8-32(18)22-28-11-14(23(3,4)34)19(30-22)24(25,26)27/h9-12,18,34H,7-8H2,1-6H3
InChIKeyGZGOTZMTLGVUTI-UHFFFAOYSA-N
MW555.58 g/mol
LogP3.48
Rot. Bonds5

About methyl 2-[5-(2-hydroxypropan-2-yl)-4-(trifluoromethyl)pyrimidin-2-yl]-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-8-carboxylate

methyl 2-[5-(2-hydroxypropan-2-yl)-4-(trifluoromethyl)pyrimidin-2-yl]-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-8-carboxylate (PubChem CID 123889017) has the molecular formula C24H28F3N5O5S and a molecular weight of 555.58 g/mol. Its IUPAC name is methyl 2-[5-(2-hydroxypropan-2-yl)-4-(trifluoromethyl)pyrimidin-2-yl]-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-8-carboxylate.

Molecular Properties

Compound Namemethyl 2-[5-(2-hydroxypropan-2-yl)-4-(trifluoromethyl)pyrimidin-2-yl]-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-8-carboxylate
PubChem CID123889017
Molecular FormulaC24H28F3N5O5S
Molecular Weight555.58 g/mol
Exact Mass555.18
IUPAC Namemethyl 2-[5-(2-hydroxypropan-2-yl)-4-(trifluoromethyl)pyrimidin-2-yl]-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-8-carboxylate
SMILESCOC(=O)c1cc2nc3n(c2cc1S(C)(=O)=O)CCN(c1ncc(C(C)(C)O)c(C(F)(F)F)n1)C3C(C)C
InChIInChI=1S/C24H28F3N5O5S/c1-12(2)18-20-29-15-9-13(21(33)37-5)17(38(6,35)36)10-16(15)31(20)7-8-32(18)22-28-11-14(23(3,4)34)19(30-22)24(25,26)27/h9-12,18,34H,7-8H2,1-6H3
InChIKeyGZGOTZMTLGVUTI-UHFFFAOYSA-N
XLogP3.48
TPSA127.51 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.58
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze methyl 2-[5-(2-hydroxypropan-2-yl)-4-(trifluoromethyl)pyrimidin-2-yl]-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-8-carboxylate with MolForge

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Related Compounds

(R)-[1-Isopropyl-7-(methylsulfonyl)-2-[4-(trifluoromethyl)-2-pyrimidinyl]-1,2,3,4-tetrahydrobenzo[4,5]imidazo[1,2-a]pyrazin-8-yl]methanol
CID 71735263
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
2-[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-2-ol
CID 71736150
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]ethanol
CID 71736312
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-one
CID 71736313
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]butan-1-ol
CID 71736316
(R)-ethyl 2-(8-(hydroxymethyl)-1-isopropyl-7-(methylsulfonyl)-3,4-dihydrobenzo[4,5]imidazo[1,2-a]pyrazin-2(1H)-yl)-4-(trifluoromethyl)pyrimidine-5-carboxylate
CID 71736478
[(1R)-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
CID 71736479
(R)-2-(8-(hydroxymethyl)-1-isopropyl-7-(methylsulfonyl)-3,4-dihydrobenzo[4,5]imidazo[1,2-a]pyrazin-2(1H)-yl)-4-(trifluoromethyl)pyrimidine-5-carboxamide
CID 71736631
2-[(1R)-8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-N-methyl-4-(trifluoromethyl)pyrimidine-5-carboxamide
CID 71736633
2-[(1R)-8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-N,N-dimethyl-4-(trifluoromethyl)pyrimidine-5-carboxamide
CID 71736635

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-(2-hydroxypropan-2-yl)-4-(trifluoromethyl)pyrimidin-2-yl]-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-8-carboxylate?
The IUPAC name of methyl 2-[5-(2-hydroxypropan-2-yl)-4-(trifluoromethyl)pyrimidin-2-yl]-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-8-carboxylate (CID 123889017) is methyl 2-[5-(2-hydroxypropan-2-yl)-4-(trifluoromethyl)pyrimidin-2-yl]-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-8-carboxylate.
What is the SMILES notation for methyl 2-[5-(2-hydroxypropan-2-yl)-4-(trifluoromethyl)pyrimidin-2-yl]-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-8-carboxylate?
The canonical SMILES for methyl 2-[5-(2-hydroxypropan-2-yl)-4-(trifluoromethyl)pyrimidin-2-yl]-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-8-carboxylate is COC(=O)c1cc2nc3n(c2cc1S(C)(=O)=O)CCN(c1ncc(C(C)(C)O)c(C(F)(F)F)n1)C3C(C)C.
What is the InChIKey of methyl 2-[5-(2-hydroxypropan-2-yl)-4-(trifluoromethyl)pyrimidin-2-yl]-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-8-carboxylate?
The InChIKey is GZGOTZMTLGVUTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F3N5O5S/c1-12(2)18-20-29-15-9-13(21(33)37-5)17(38(6,35)36)10-16(15)31(20)7-8-32(18)22-28-11-14(23(3,4)34)19(30-22)24(25,26)27/h9-12,18,34H,7-8H2,1-6H3.
What are the key properties of methyl 2-[5-(2-hydroxypropan-2-yl)-4-(trifluoromethyl)pyrimidin-2-yl]-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-8-carboxylate?
methyl 2-[5-(2-hydroxypropan-2-yl)-4-(trifluoromethyl)pyrimidin-2-yl]-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-8-carboxylate has a molecular weight of 555.58 g/mol, XLogP of 3.48, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-(2-hydroxypropan-2-yl)-4-(trifluoromethyl)pyrimidin-2-yl]-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-8-carboxylate is sourced from PubChem (CID 123889017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).