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

C24H30F3N5O4S — CID 71736316

IUPAC1-[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
SMILESCCCC(O)c1cnc(N2CCn3c(nc4cc(CO)c(S(C)(=O)=O)cc43)[C@H]2C(C)C)nc1C(F)(F)F
InChIInChI=1S/C24H30F3N5O4S/c1-5-6-18(34)15-11-28-23(30-21(15)24(25,26)27)32-8-7-31-17-10-19(37(4,35)36)14(12-33)9-16(17)29-22(31)20(32)13(2)3/h9-11,13,18,20,33-34H,5-8,12H2,1-4H3/t18?,20-/m1/s1
InChIKeyWZDFAJOVHXXHKS-ROPPNANJSA-N
MW541.60 g/mol
LogP3.79
Rot. Bonds7

About 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

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 (PubChem CID 71736316) has the molecular formula C24H30F3N5O4S and a molecular weight of 541.60 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID71736316
Molecular FormulaC24H30F3N5O4S
Molecular Weight541.60 g/mol
Exact Mass541.20
IUPAC Name1-[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
SMILESCCCC(O)c1cnc(N2CCn3c(nc4cc(CO)c(S(C)(=O)=O)cc43)[C@H]2C(C)C)nc1C(F)(F)F
InChIInChI=1S/C24H30F3N5O4S/c1-5-6-18(34)15-11-28-23(30-21(15)24(25,26)27)32-8-7-31-17-10-19(37(4,35)36)14(12-33)9-16(17)29-22(31)20(32)13(2)3/h9-11,13,18,20,33-34H,5-8,12H2,1-4H3/t18?,20-/m1/s1
InChIKeyWZDFAJOVHXXHKS-ROPPNANJSA-N
XLogP3.79
TPSA121.44 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.60
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCC(O)c1cnc(N2CCn3c(nc4cc(CO)c(S(C)(=O)=O)cc43)[C@H]2C(C)C)nc1C(F)(F)F.
What is the InChIKey of 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?
The InChIKey is WZDFAJOVHXXHKS-ROPPNANJSA-N. The full InChI is InChI=1S/C24H30F3N5O4S/c1-5-6-18(34)15-11-28-23(30-21(15)24(25,26)27)32-8-7-31-17-10-19(37(4,35)36)14(12-33)9-16(17)29-22(31)20(32)13(2)3/h9-11,13,18,20,33-34H,5-8,12H2,1-4H3/t18?,20-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 541.60 g/mol, XLogP of 3.79, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 71736316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).