N-[5-[(1S)-1,2-dihydroxyethyl]pyrazin-2-yl]-4-methylsulfanyl-2-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]butanamide

C20H21F3N4O4S — CID 70945207

IUPACN-[5-[(1S)-1,2-dihydroxyethyl]pyrazin-2-yl]-4-methylsulfanyl-2-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]butanamide
SMILESCSCCC(C(=O)Nc1cnc([C@H](O)CO)cn1)N1Cc2c(cccc2C(F)(F)F)C1=O
InChIInChI=1S/C20H21F3N4O4S/c1-32-6-5-15(18(30)26-17-8-24-14(7-25-17)16(29)10-28)27-9-12-11(19(27)31)3-2-4-13(12)20(21,22)23/h2-4,7-8,15-16,28-29H,5-6,9-10H2,1H3,(H,25,26,30)/t15?,16-/m1/s1
InChIKeyASGHHPQZDLMWHI-OEMAIJDKSA-N
MW470.47 g/mol
LogP2.24
Rot. Bonds8

About N-[5-[(1S)-1,2-dihydroxyethyl]pyrazin-2-yl]-4-methylsulfanyl-2-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]butanamide

N-[5-[(1S)-1,2-dihydroxyethyl]pyrazin-2-yl]-4-methylsulfanyl-2-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]butanamide (PubChem CID 70945207) has the molecular formula C20H21F3N4O4S and a molecular weight of 470.47 g/mol. Its IUPAC name is N-[5-[(1S)-1,2-dihydroxyethyl]pyrazin-2-yl]-4-methylsulfanyl-2-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]butanamide.

Molecular Properties

Compound NameN-[5-[(1S)-1,2-dihydroxyethyl]pyrazin-2-yl]-4-methylsulfanyl-2-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]butanamide
PubChem CID70945207
Molecular FormulaC20H21F3N4O4S
Molecular Weight470.47 g/mol
Exact Mass470.12
IUPAC NameN-[5-[(1S)-1,2-dihydroxyethyl]pyrazin-2-yl]-4-methylsulfanyl-2-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]butanamide
SMILESCSCCC(C(=O)Nc1cnc([C@H](O)CO)cn1)N1Cc2c(cccc2C(F)(F)F)C1=O
InChIInChI=1S/C20H21F3N4O4S/c1-32-6-5-15(18(30)26-17-8-24-14(7-25-17)16(29)10-28)27-9-12-11(19(27)31)3-2-4-13(12)20(21,22)23/h2-4,7-8,15-16,28-29H,5-6,9-10H2,1H3,(H,25,26,30)/t15?,16-/m1/s1
InChIKeyASGHHPQZDLMWHI-OEMAIJDKSA-N
XLogP2.24
TPSA115.65 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.47
LogP ≤ 52.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[5-[(1S)-1,2-dihydroxyethyl]pyrazin-2-yl]-4-methylsulfanyl-2-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]butanamide 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 N-[5-[(1S)-1,2-dihydroxyethyl]pyrazin-2-yl]-4-methylsulfanyl-2-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]butanamide?
The IUPAC name of N-[5-[(1S)-1,2-dihydroxyethyl]pyrazin-2-yl]-4-methylsulfanyl-2-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]butanamide (CID 70945207) is N-[5-[(1S)-1,2-dihydroxyethyl]pyrazin-2-yl]-4-methylsulfanyl-2-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]butanamide.
What is the SMILES notation for N-[5-[(1S)-1,2-dihydroxyethyl]pyrazin-2-yl]-4-methylsulfanyl-2-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]butanamide?
The canonical SMILES for N-[5-[(1S)-1,2-dihydroxyethyl]pyrazin-2-yl]-4-methylsulfanyl-2-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]butanamide is CSCCC(C(=O)Nc1cnc([C@H](O)CO)cn1)N1Cc2c(cccc2C(F)(F)F)C1=O.
What is the InChIKey of N-[5-[(1S)-1,2-dihydroxyethyl]pyrazin-2-yl]-4-methylsulfanyl-2-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]butanamide?
The InChIKey is ASGHHPQZDLMWHI-OEMAIJDKSA-N. The full InChI is InChI=1S/C20H21F3N4O4S/c1-32-6-5-15(18(30)26-17-8-24-14(7-25-17)16(29)10-28)27-9-12-11(19(27)31)3-2-4-13(12)20(21,22)23/h2-4,7-8,15-16,28-29H,5-6,9-10H2,1H3,(H,25,26,30)/t15?,16-/m1/s1.
What are the key properties of N-[5-[(1S)-1,2-dihydroxyethyl]pyrazin-2-yl]-4-methylsulfanyl-2-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]butanamide?
N-[5-[(1S)-1,2-dihydroxyethyl]pyrazin-2-yl]-4-methylsulfanyl-2-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]butanamide has a molecular weight of 470.47 g/mol, XLogP of 2.24, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(1S)-1,2-dihydroxyethyl]pyrazin-2-yl]-4-methylsulfanyl-2-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]butanamide is sourced from PubChem (CID 70945207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).