2-[2-[(1R)-8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-4-(trifluoromethyl)pyrimidin-5-yl]propan-2-ol

C24H29F3N4O4S — CID 71736956

IUPAC2-[2-[(1R)-8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-4-(trifluoromethyl)pyrimidin-5-yl]propan-2-ol
SMILESCC(C)[C@@H]1c2cc3cc(CO)c(S(C)(=O)=O)cc3n2CCN1c1ncc(C(C)(C)O)c(C(F)(F)F)n1
InChIInChI=1S/C24H29F3N4O4S/c1-13(2)20-18-9-14-8-15(12-32)19(36(5,34)35)10-17(14)30(18)6-7-31(20)22-28-11-16(23(3,4)33)21(29-22)24(25,26)27/h8-11,13,20,32-33H,6-7,12H2,1-5H3/t20-/m1/s1
InChIKeySOAKJMCWOISBNP-HXUWFJFHSA-N
MW526.58 g/mol
LogP3.79
Rot. Bonds5

About 2-[2-[(1R)-8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-4-(trifluoromethyl)pyrimidin-5-yl]propan-2-ol

2-[2-[(1R)-8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-4-(trifluoromethyl)pyrimidin-5-yl]propan-2-ol (PubChem CID 71736956) has the molecular formula C24H29F3N4O4S and a molecular weight of 526.58 g/mol. Its IUPAC name is 2-[2-[(1R)-8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-4-(trifluoromethyl)pyrimidin-5-yl]propan-2-ol.

Molecular Properties

Compound Name2-[2-[(1R)-8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-4-(trifluoromethyl)pyrimidin-5-yl]propan-2-ol
PubChem CID71736956
Molecular FormulaC24H29F3N4O4S
Molecular Weight526.58 g/mol
Exact Mass526.19
IUPAC Name2-[2-[(1R)-8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-4-(trifluoromethyl)pyrimidin-5-yl]propan-2-ol
SMILESCC(C)[C@@H]1c2cc3cc(CO)c(S(C)(=O)=O)cc3n2CCN1c1ncc(C(C)(C)O)c(C(F)(F)F)n1
InChIInChI=1S/C24H29F3N4O4S/c1-13(2)20-18-9-14-8-15(12-32)19(36(5,34)35)10-17(14)30(18)6-7-31(20)22-28-11-16(23(3,4)33)21(29-22)24(25,26)27/h8-11,13,20,32-33H,6-7,12H2,1-5H3/t20-/m1/s1
InChIKeySOAKJMCWOISBNP-HXUWFJFHSA-N
XLogP3.79
TPSA108.55 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.58
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[2-[(1R)-8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-4-(trifluoromethyl)pyrimidin-5-yl]propan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(1R)-8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-4-(trifluoromethyl)pyrimidin-5-yl]propan-2-ol?
The IUPAC name of 2-[2-[(1R)-8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-4-(trifluoromethyl)pyrimidin-5-yl]propan-2-ol (CID 71736956) is 2-[2-[(1R)-8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-4-(trifluoromethyl)pyrimidin-5-yl]propan-2-ol.
What is the SMILES notation for 2-[2-[(1R)-8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-4-(trifluoromethyl)pyrimidin-5-yl]propan-2-ol?
The canonical SMILES for 2-[2-[(1R)-8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-4-(trifluoromethyl)pyrimidin-5-yl]propan-2-ol is CC(C)[C@@H]1c2cc3cc(CO)c(S(C)(=O)=O)cc3n2CCN1c1ncc(C(C)(C)O)c(C(F)(F)F)n1.
What is the InChIKey of 2-[2-[(1R)-8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-4-(trifluoromethyl)pyrimidin-5-yl]propan-2-ol?
The InChIKey is SOAKJMCWOISBNP-HXUWFJFHSA-N. The full InChI is InChI=1S/C24H29F3N4O4S/c1-13(2)20-18-9-14-8-15(12-32)19(36(5,34)35)10-17(14)30(18)6-7-31(20)22-28-11-16(23(3,4)33)21(29-22)24(25,26)27/h8-11,13,20,32-33H,6-7,12H2,1-5H3/t20-/m1/s1.
What are the key properties of 2-[2-[(1R)-8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-4-(trifluoromethyl)pyrimidin-5-yl]propan-2-ol?
2-[2-[(1R)-8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-4-(trifluoromethyl)pyrimidin-5-yl]propan-2-ol has a molecular weight of 526.58 g/mol, XLogP of 3.79, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(1R)-8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-4-(trifluoromethyl)pyrimidin-5-yl]propan-2-ol is sourced from PubChem (CID 71736956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).