1-[2-[(1S)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-4-(trifluoromethyl)pyrimidin-5-yl]ethanol

C22H25F3N4O3S — CID 71737121

IUPAC1-[2-[(1S)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-4-(trifluoromethyl)pyrimidin-5-yl]ethanol
SMILESCC(O)c1cnc(N2CCn3c(cc4ccc(S(C)(=O)=O)cc43)[C@@H]2C(C)C)nc1C(F)(F)F
InChIInChI=1S/C22H25F3N4O3S/c1-12(2)19-18-9-14-5-6-15(33(4,31)32)10-17(14)28(18)7-8-29(19)21-26-11-16(13(3)30)20(27-21)22(23,24)25/h5-6,9-13,19,30H,7-8H2,1-4H3/t13?,19-/m0/s1
InChIKeyYXGACVXXUZUIQZ-YFKXAPIDSA-N
MW482.53 g/mol
LogP4.12
Rot. Bonds4

About 1-[2-[(1S)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-4-(trifluoromethyl)pyrimidin-5-yl]ethanol

1-[2-[(1S)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-4-(trifluoromethyl)pyrimidin-5-yl]ethanol (PubChem CID 71737121) has the molecular formula C22H25F3N4O3S and a molecular weight of 482.53 g/mol. Its IUPAC name is 1-[2-[(1S)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-4-(trifluoromethyl)pyrimidin-5-yl]ethanol.

Molecular Properties

Compound Name1-[2-[(1S)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-4-(trifluoromethyl)pyrimidin-5-yl]ethanol
PubChem CID71737121
Molecular FormulaC22H25F3N4O3S
Molecular Weight482.53 g/mol
Exact Mass482.16
IUPAC Name1-[2-[(1S)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-4-(trifluoromethyl)pyrimidin-5-yl]ethanol
SMILESCC(O)c1cnc(N2CCn3c(cc4ccc(S(C)(=O)=O)cc43)[C@@H]2C(C)C)nc1C(F)(F)F
InChIInChI=1S/C22H25F3N4O3S/c1-12(2)19-18-9-14-5-6-15(33(4,31)32)10-17(14)28(18)7-8-29(19)21-26-11-16(13(3)30)20(27-21)22(23,24)25/h5-6,9-13,19,30H,7-8H2,1-4H3/t13?,19-/m0/s1
InChIKeyYXGACVXXUZUIQZ-YFKXAPIDSA-N
XLogP4.12
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.53
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(1S)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-4-(trifluoromethyl)pyrimidin-5-yl]ethanol?
The IUPAC name of 1-[2-[(1S)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-4-(trifluoromethyl)pyrimidin-5-yl]ethanol (CID 71737121) is 1-[2-[(1S)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-4-(trifluoromethyl)pyrimidin-5-yl]ethanol.
What is the SMILES notation for 1-[2-[(1S)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-4-(trifluoromethyl)pyrimidin-5-yl]ethanol?
The canonical SMILES for 1-[2-[(1S)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-4-(trifluoromethyl)pyrimidin-5-yl]ethanol is CC(O)c1cnc(N2CCn3c(cc4ccc(S(C)(=O)=O)cc43)[C@@H]2C(C)C)nc1C(F)(F)F.
What is the InChIKey of 1-[2-[(1S)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-4-(trifluoromethyl)pyrimidin-5-yl]ethanol?
The InChIKey is YXGACVXXUZUIQZ-YFKXAPIDSA-N. The full InChI is InChI=1S/C22H25F3N4O3S/c1-12(2)19-18-9-14-5-6-15(33(4,31)32)10-17(14)28(18)7-8-29(19)21-26-11-16(13(3)30)20(27-21)22(23,24)25/h5-6,9-13,19,30H,7-8H2,1-4H3/t13?,19-/m0/s1.
What are the key properties of 1-[2-[(1S)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-4-(trifluoromethyl)pyrimidin-5-yl]ethanol?
1-[2-[(1S)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-4-(trifluoromethyl)pyrimidin-5-yl]ethanol has a molecular weight of 482.53 g/mol, XLogP of 4.12, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(1S)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-4-(trifluoromethyl)pyrimidin-5-yl]ethanol is sourced from PubChem (CID 71737121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).