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

C43H46F6N10O6S2 — CID 162543458

IUPAC1-[2-[7-[3-hydroxy-3-[2-(7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl)-4-(trifluoromethyl)pyrimidin-5-yl]butyl]sulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-(trifluoromethyl)pyrimidin-5-yl]ethanone
SMILESCC(=O)c1cnc(N2CCn3c(nc4ccc(S(=O)(=O)CCC(C)(O)c5cnc(N6CCn7c(nc8ccc(S(C)(=O)=O)cc87)C6C(C)C)nc5C(F)(F)F)cc43)C2C(C)C)nc1C(F)(F)F
InChIInChI=1S/C43H46F6N10O6S2/c1-22(2)33-38-53-30-11-9-26(19-32(30)57(38)14-15-58(33)39-50-20-27(24(5)60)35(54-39)42(44,45)46)67(64,65)17-12-41(6,61)28-21-51-40(55-36(28)43(47,48)49)59-16-13-56-31-18-25(66(7,62)63)8-10-29(31)52-37(56)34(59)23(3)4/h8-11,18-23,33-34,61H,12-17H2,1-7H3
InChIKeyZKOGYBMBFPVNBV-UHFFFAOYSA-N
MW977.03 g/mol
LogP7.12
Rot. Bonds11

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

1-[2-[7-[3-hydroxy-3-[2-(7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl)-4-(trifluoromethyl)pyrimidin-5-yl]butyl]sulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-(trifluoromethyl)pyrimidin-5-yl]ethanone (PubChem CID 162543458) has the molecular formula C43H46F6N10O6S2 and a molecular weight of 977.03 g/mol. Its IUPAC name is 1-[2-[7-[3-hydroxy-3-[2-(7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl)-4-(trifluoromethyl)pyrimidin-5-yl]butyl]sulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-(trifluoromethyl)pyrimidin-5-yl]ethanone.

Molecular Properties

Compound Name1-[2-[7-[3-hydroxy-3-[2-(7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl)-4-(trifluoromethyl)pyrimidin-5-yl]butyl]sulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-(trifluoromethyl)pyrimidin-5-yl]ethanone
PubChem CID162543458
Molecular FormulaC43H46F6N10O6S2
Molecular Weight977.03 g/mol
Exact Mass976.29
IUPAC Name1-[2-[7-[3-hydroxy-3-[2-(7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl)-4-(trifluoromethyl)pyrimidin-5-yl]butyl]sulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-(trifluoromethyl)pyrimidin-5-yl]ethanone
SMILESCC(=O)c1cnc(N2CCn3c(nc4ccc(S(=O)(=O)CCC(C)(O)c5cnc(N6CCn7c(nc8ccc(S(C)(=O)=O)cc87)C6C(C)C)nc5C(F)(F)F)cc43)C2C(C)C)nc1C(F)(F)F
InChIInChI=1S/C43H46F6N10O6S2/c1-22(2)33-38-53-30-11-9-26(19-32(30)57(38)14-15-58(33)39-50-20-27(24(5)60)35(54-39)42(44,45)46)67(64,65)17-12-41(6,61)28-21-51-40(55-36(28)43(47,48)49)59-16-13-56-31-18-25(66(7,62)63)8-10-29(31)52-37(56)34(59)23(3)4/h8-11,18-23,33-34,61H,12-17H2,1-7H3
InChIKeyZKOGYBMBFPVNBV-UHFFFAOYSA-N
XLogP7.12
TPSA199.26 Ų
H-Bond Donors1
H-Bond Acceptors16
Rotatable Bonds11
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500977.03
LogP ≤ 57.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1016

Analyze 1-[2-[7-[3-hydroxy-3-[2-(7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl)-4-(trifluoromethyl)pyrimidin-5-yl]butyl]sulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-(trifluoromethyl)pyrimidin-5-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[7-[3-hydroxy-3-[2-(7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl)-4-(trifluoromethyl)pyrimidin-5-yl]butyl]sulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-(trifluoromethyl)pyrimidin-5-yl]ethanone?
The IUPAC name of 1-[2-[7-[3-hydroxy-3-[2-(7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl)-4-(trifluoromethyl)pyrimidin-5-yl]butyl]sulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-(trifluoromethyl)pyrimidin-5-yl]ethanone (CID 162543458) is 1-[2-[7-[3-hydroxy-3-[2-(7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl)-4-(trifluoromethyl)pyrimidin-5-yl]butyl]sulfonyl-1-propan-2-yl-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-[7-[3-hydroxy-3-[2-(7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl)-4-(trifluoromethyl)pyrimidin-5-yl]butyl]sulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-(trifluoromethyl)pyrimidin-5-yl]ethanone?
The canonical SMILES for 1-[2-[7-[3-hydroxy-3-[2-(7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl)-4-(trifluoromethyl)pyrimidin-5-yl]butyl]sulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-(trifluoromethyl)pyrimidin-5-yl]ethanone is CC(=O)c1cnc(N2CCn3c(nc4ccc(S(=O)(=O)CCC(C)(O)c5cnc(N6CCn7c(nc8ccc(S(C)(=O)=O)cc87)C6C(C)C)nc5C(F)(F)F)cc43)C2C(C)C)nc1C(F)(F)F.
What is the InChIKey of 1-[2-[7-[3-hydroxy-3-[2-(7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl)-4-(trifluoromethyl)pyrimidin-5-yl]butyl]sulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-(trifluoromethyl)pyrimidin-5-yl]ethanone?
The InChIKey is ZKOGYBMBFPVNBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H46F6N10O6S2/c1-22(2)33-38-53-30-11-9-26(19-32(30)57(38)14-15-58(33)39-50-20-27(24(5)60)35(54-39)42(44,45)46)67(64,65)17-12-41(6,61)28-21-51-40(55-36(28)43(47,48)49)59-16-13-56-31-18-25(66(7,62)63)8-10-29(31)52-37(56)34(59)23(3)4/h8-11,18-23,33-34,61H,12-17H2,1-7H3.
What are the key properties of 1-[2-[7-[3-hydroxy-3-[2-(7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl)-4-(trifluoromethyl)pyrimidin-5-yl]butyl]sulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-(trifluoromethyl)pyrimidin-5-yl]ethanone?
1-[2-[7-[3-hydroxy-3-[2-(7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl)-4-(trifluoromethyl)pyrimidin-5-yl]butyl]sulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-(trifluoromethyl)pyrimidin-5-yl]ethanone has a molecular weight of 977.03 g/mol, XLogP of 7.12, 11 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[7-[3-hydroxy-3-[2-(7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl)-4-(trifluoromethyl)pyrimidin-5-yl]butyl]sulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-(trifluoromethyl)pyrimidin-5-yl]ethanone is sourced from PubChem (CID 162543458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).