(2S)-N-[5-[(1S)-1,2-dihydroxyethyl]pyrazin-2-yl]-4-methylsulfanyl-2-[1-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]butanamide

C20H23F3N4O3S — CID 70978125

IUPAC(2S)-N-[5-[(1S)-1,2-dihydroxyethyl]pyrazin-2-yl]-4-methylsulfanyl-2-[1-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]butanamide
SMILESCSCC[C@@H](C(=O)Nc1cnc([C@H](O)CO)cn1)N1Cc2ccccc2C1C(F)(F)F
InChIInChI=1S/C20H23F3N4O3S/c1-31-7-6-15(19(30)26-17-9-24-14(8-25-17)16(29)11-28)27-10-12-4-2-3-5-13(12)18(27)20(21,22)23/h2-5,8-9,15-16,18,28-29H,6-7,10-11H2,1H3,(H,25,26,30)/t15-,16+,18?/m0/s1
InChIKeyCUNURRLCLWXZRJ-SWQDIRLTSA-N
MW456.49 g/mol
LogP2.68
Rot. Bonds8

About (2S)-N-[5-[(1S)-1,2-dihydroxyethyl]pyrazin-2-yl]-4-methylsulfanyl-2-[1-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]butanamide

(2S)-N-[5-[(1S)-1,2-dihydroxyethyl]pyrazin-2-yl]-4-methylsulfanyl-2-[1-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]butanamide (PubChem CID 70978125) has the molecular formula C20H23F3N4O3S and a molecular weight of 456.49 g/mol. Its IUPAC name is (2S)-N-[5-[(1S)-1,2-dihydroxyethyl]pyrazin-2-yl]-4-methylsulfanyl-2-[1-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]butanamide.

Molecular Properties

Compound Name(2S)-N-[5-[(1S)-1,2-dihydroxyethyl]pyrazin-2-yl]-4-methylsulfanyl-2-[1-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]butanamide
PubChem CID70978125
Molecular FormulaC20H23F3N4O3S
Molecular Weight456.49 g/mol
Exact Mass456.14
IUPAC Name(2S)-N-[5-[(1S)-1,2-dihydroxyethyl]pyrazin-2-yl]-4-methylsulfanyl-2-[1-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]butanamide
SMILESCSCC[C@@H](C(=O)Nc1cnc([C@H](O)CO)cn1)N1Cc2ccccc2C1C(F)(F)F
InChIInChI=1S/C20H23F3N4O3S/c1-31-7-6-15(19(30)26-17-9-24-14(8-25-17)16(29)11-28)27-10-12-4-2-3-5-13(12)18(27)20(21,22)23/h2-5,8-9,15-16,18,28-29H,6-7,10-11H2,1H3,(H,25,26,30)/t15-,16+,18?/m0/s1
InChIKeyCUNURRLCLWXZRJ-SWQDIRLTSA-N
XLogP2.68
TPSA98.58 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.49
LogP ≤ 52.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[5-[(1S)-1,2-dihydroxyethyl]pyrazin-2-yl]-4-methylsulfanyl-2-[1-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]butanamide?
The IUPAC name of (2S)-N-[5-[(1S)-1,2-dihydroxyethyl]pyrazin-2-yl]-4-methylsulfanyl-2-[1-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]butanamide (CID 70978125) is (2S)-N-[5-[(1S)-1,2-dihydroxyethyl]pyrazin-2-yl]-4-methylsulfanyl-2-[1-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]butanamide.
What is the SMILES notation for (2S)-N-[5-[(1S)-1,2-dihydroxyethyl]pyrazin-2-yl]-4-methylsulfanyl-2-[1-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]butanamide?
The canonical SMILES for (2S)-N-[5-[(1S)-1,2-dihydroxyethyl]pyrazin-2-yl]-4-methylsulfanyl-2-[1-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]butanamide is CSCC[C@@H](C(=O)Nc1cnc([C@H](O)CO)cn1)N1Cc2ccccc2C1C(F)(F)F.
What is the InChIKey of (2S)-N-[5-[(1S)-1,2-dihydroxyethyl]pyrazin-2-yl]-4-methylsulfanyl-2-[1-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]butanamide?
The InChIKey is CUNURRLCLWXZRJ-SWQDIRLTSA-N. The full InChI is InChI=1S/C20H23F3N4O3S/c1-31-7-6-15(19(30)26-17-9-24-14(8-25-17)16(29)11-28)27-10-12-4-2-3-5-13(12)18(27)20(21,22)23/h2-5,8-9,15-16,18,28-29H,6-7,10-11H2,1H3,(H,25,26,30)/t15-,16+,18?/m0/s1.
What are the key properties of (2S)-N-[5-[(1S)-1,2-dihydroxyethyl]pyrazin-2-yl]-4-methylsulfanyl-2-[1-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]butanamide?
(2S)-N-[5-[(1S)-1,2-dihydroxyethyl]pyrazin-2-yl]-4-methylsulfanyl-2-[1-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]butanamide has a molecular weight of 456.49 g/mol, XLogP of 2.68, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[5-[(1S)-1,2-dihydroxyethyl]pyrazin-2-yl]-4-methylsulfanyl-2-[1-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]butanamide is sourced from PubChem (CID 70978125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).