1-[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]-3-[[(1R)-7-methylsulfonyl-2-[5-propanoyl-4-(trifluoromethyl)pyrimidin-2-yl]-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-8-yl]methoxy]propan-1-one

C46H50F6N10O8S2 — CID 144981446

IUPAC1-[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]-3-[[(1R)-7-methylsulfonyl-2-[5-propanoyl-4-(trifluoromethyl)pyrimidin-2-yl]-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-8-yl]methoxy]propan-1-one
SMILESCCC(=O)c1cnc(N2CCn3c(nc4cc(COCCC(=O)c5cnc(N6CCn7c(nc8cc(CO)c(S(C)(=O)=O)cc87)C6C(C)C)nc5C(F)(F)F)c(S(C)(=O)=O)cc43)[C@H]2C(C)C)nc1C(F)(F)F
InChIInChI=1S/C46H50F6N10O8S2/c1-8-33(64)27-19-53-43(57-39(27)45(47,48)49)61-13-11-60-32-18-36(72(7,68)69)26(16-30(32)56-42(60)38(61)24(4)5)22-70-14-9-34(65)28-20-54-44(58-40(28)46(50,51)52)62-12-10-59-31-17-35(71(6,66)67)25(21-63)15-29(31)55-41(59)37(62)23(2)3/h15-20,23-24,37-38,63H,8-14,21-22H2,1-7H3/t37?,38-/m1/s1
InChIKeyZNYRCPDVUVTLGR-YWIOZPJLSA-N
MW1049.09 g/mol
LogP7.12
Rot. Bonds15

About 1-[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]-3-[[(1R)-7-methylsulfonyl-2-[5-propanoyl-4-(trifluoromethyl)pyrimidin-2-yl]-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-8-yl]methoxy]propan-1-one

1-[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]-3-[[(1R)-7-methylsulfonyl-2-[5-propanoyl-4-(trifluoromethyl)pyrimidin-2-yl]-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-8-yl]methoxy]propan-1-one (PubChem CID 144981446) has the molecular formula C46H50F6N10O8S2 and a molecular weight of 1049.09 g/mol. Its IUPAC name is 1-[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]-3-[[(1R)-7-methylsulfonyl-2-[5-propanoyl-4-(trifluoromethyl)pyrimidin-2-yl]-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-8-yl]methoxy]propan-1-one.

Molecular Properties

Compound Name1-[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]-3-[[(1R)-7-methylsulfonyl-2-[5-propanoyl-4-(trifluoromethyl)pyrimidin-2-yl]-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-8-yl]methoxy]propan-1-one
PubChem CID144981446
Molecular FormulaC46H50F6N10O8S2
Molecular Weight1049.09 g/mol
Exact Mass1048.32
IUPAC Name1-[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]-3-[[(1R)-7-methylsulfonyl-2-[5-propanoyl-4-(trifluoromethyl)pyrimidin-2-yl]-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-8-yl]methoxy]propan-1-one
SMILESCCC(=O)c1cnc(N2CCn3c(nc4cc(COCCC(=O)c5cnc(N6CCn7c(nc8cc(CO)c(S(C)(=O)=O)cc87)C6C(C)C)nc5C(F)(F)F)c(S(C)(=O)=O)cc43)[C@H]2C(C)C)nc1C(F)(F)F
InChIInChI=1S/C46H50F6N10O8S2/c1-8-33(64)27-19-53-43(57-39(27)45(47,48)49)61-13-11-60-32-18-36(72(7,68)69)26(16-30(32)56-42(60)38(61)24(4)5)22-70-14-9-34(65)28-20-54-44(58-40(28)46(50,51)52)62-12-10-59-31-17-35(71(6,66)67)25(21-63)15-29(31)55-41(59)37(62)23(2)3/h15-20,23-24,37-38,63H,8-14,21-22H2,1-7H3/t37?,38-/m1/s1
InChIKeyZNYRCPDVUVTLGR-YWIOZPJLSA-N
XLogP7.12
TPSA225.56 Ų
H-Bond Donors1
H-Bond Acceptors18
Rotatable Bonds15
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001049.09
LogP ≤ 57.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-[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]-3-[[(1R)-7-methylsulfonyl-2-[5-propanoyl-4-(trifluoromethyl)pyrimidin-2-yl]-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-8-yl]methoxy]propan-1-one with MolForge

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Related Compounds

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
(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
(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
ethyl 2-[8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylate
CID 78164448
1-[2-[8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-(trifluoromethyl)pyrimidin-5-yl]ethanone
CID 89816054
(R)-1-(2-(8-(hydroxymethyl)-1-isopropyl-7-(methylsulfonyl)-3,4-dihydrobenzo[4,5]imidazo[1,2-a]pyrazin-2(1H)-yl)-4-(trifluoromethyl)pyrimidin-5-yl)ethanone
CID 89816060
methyl 2-[(1R)-8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylate
CID 89816152
1-[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-1-one
CID 71736314
(S)-1-(2-(8-(hydroxymethyl)-1-isopropyl-7-(methylsulfonyl)-3,4-dihydrobenzo[4,5]imidazo[1,2-a]pyrazin-2(1H)-yl)-4-(trifluoromethyl)pyrimidin-5-yl)ethanone
CID 89815950
(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-carboxylic acid
CID 71736481

Frequently Asked Questions

What is the IUPAC name of 1-[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]-3-[[(1R)-7-methylsulfonyl-2-[5-propanoyl-4-(trifluoromethyl)pyrimidin-2-yl]-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-8-yl]methoxy]propan-1-one?
The IUPAC name of 1-[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]-3-[[(1R)-7-methylsulfonyl-2-[5-propanoyl-4-(trifluoromethyl)pyrimidin-2-yl]-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-8-yl]methoxy]propan-1-one (CID 144981446) is 1-[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]-3-[[(1R)-7-methylsulfonyl-2-[5-propanoyl-4-(trifluoromethyl)pyrimidin-2-yl]-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-8-yl]methoxy]propan-1-one.
What is the SMILES notation for 1-[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]-3-[[(1R)-7-methylsulfonyl-2-[5-propanoyl-4-(trifluoromethyl)pyrimidin-2-yl]-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-8-yl]methoxy]propan-1-one?
The canonical SMILES for 1-[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]-3-[[(1R)-7-methylsulfonyl-2-[5-propanoyl-4-(trifluoromethyl)pyrimidin-2-yl]-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-8-yl]methoxy]propan-1-one is CCC(=O)c1cnc(N2CCn3c(nc4cc(COCCC(=O)c5cnc(N6CCn7c(nc8cc(CO)c(S(C)(=O)=O)cc87)C6C(C)C)nc5C(F)(F)F)c(S(C)(=O)=O)cc43)[C@H]2C(C)C)nc1C(F)(F)F.
What is the InChIKey of 1-[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]-3-[[(1R)-7-methylsulfonyl-2-[5-propanoyl-4-(trifluoromethyl)pyrimidin-2-yl]-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-8-yl]methoxy]propan-1-one?
The InChIKey is ZNYRCPDVUVTLGR-YWIOZPJLSA-N. The full InChI is InChI=1S/C46H50F6N10O8S2/c1-8-33(64)27-19-53-43(57-39(27)45(47,48)49)61-13-11-60-32-18-36(72(7,68)69)26(16-30(32)56-42(60)38(61)24(4)5)22-70-14-9-34(65)28-20-54-44(58-40(28)46(50,51)52)62-12-10-59-31-17-35(71(6,66)67)25(21-63)15-29(31)55-41(59)37(62)23(2)3/h15-20,23-24,37-38,63H,8-14,21-22H2,1-7H3/t37?,38-/m1/s1.
What are the key properties of 1-[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]-3-[[(1R)-7-methylsulfonyl-2-[5-propanoyl-4-(trifluoromethyl)pyrimidin-2-yl]-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-8-yl]methoxy]propan-1-one?
1-[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]-3-[[(1R)-7-methylsulfonyl-2-[5-propanoyl-4-(trifluoromethyl)pyrimidin-2-yl]-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-8-yl]methoxy]propan-1-one has a molecular weight of 1049.09 g/mol, XLogP of 7.12, 15 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[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]-3-[[(1R)-7-methylsulfonyl-2-[5-propanoyl-4-(trifluoromethyl)pyrimidin-2-yl]-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-8-yl]methoxy]propan-1-one is sourced from PubChem (CID 144981446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).