(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

C23H28F3N5O2 — CID 161334372

IUPAC(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
SMILESCC[C@H](O)c1cnc(N2CCn3c(nc4cc(CO)c(C)cc43)[C@H]2C(C)C)nc1C(F)(F)F
InChIInChI=1S/C23H28F3N5O2/c1-5-18(33)15-10-27-22(29-20(15)23(24,25)26)31-7-6-30-17-8-13(4)14(11-32)9-16(17)28-21(30)19(31)12(2)3/h8-10,12,18-19,32-33H,5-7,11H2,1-4H3/t18-,19+/m0/s1
InChIKeyVLVHXICXMZUMSH-RBUKOAKNSA-N
MW463.50 g/mol
LogP4.31
Rot. Bonds5

About (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

(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 (PubChem CID 161334372) has the molecular formula C23H28F3N5O2 and a molecular weight of 463.50 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID161334372
Molecular FormulaC23H28F3N5O2
Molecular Weight463.50 g/mol
Exact Mass463.22
IUPAC Name(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
SMILESCC[C@H](O)c1cnc(N2CCn3c(nc4cc(CO)c(C)cc43)[C@H]2C(C)C)nc1C(F)(F)F
InChIInChI=1S/C23H28F3N5O2/c1-5-18(33)15-10-27-22(29-20(15)23(24,25)26)31-7-6-30-17-8-13(4)14(11-32)9-16(17)28-21(30)19(31)12(2)3/h8-10,12,18-19,32-33H,5-7,11H2,1-4H3/t18-,19+/m0/s1
InChIKeyVLVHXICXMZUMSH-RBUKOAKNSA-N
XLogP4.31
TPSA87.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.50
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC[C@H](O)c1cnc(N2CCn3c(nc4cc(CO)c(C)cc43)[C@H]2C(C)C)nc1C(F)(F)F.
What is the InChIKey of (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?
The InChIKey is VLVHXICXMZUMSH-RBUKOAKNSA-N. The full InChI is InChI=1S/C23H28F3N5O2/c1-5-18(33)15-10-27-22(29-20(15)23(24,25)26)31-7-6-30-17-8-13(4)14(11-32)9-16(17)28-21(30)19(31)12(2)3/h8-10,12,18-19,32-33H,5-7,11H2,1-4H3/t18-,19+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 463.50 g/mol, XLogP of 4.31, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 161334372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).