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

C21H23F3N4O4 — CID 70674680

IUPAC(2S)-N-[5-[(1S)-1,2-dihydroxyethyl]pyrazin-2-yl]-4-methyl-2-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]pentanamide
SMILESCC(C)C[C@@H](C(=O)Nc1cnc([C@H](O)CO)cn1)N1Cc2c(cccc2C(F)(F)F)C1=O
InChIInChI=1S/C21H23F3N4O4/c1-11(2)6-16(19(31)27-18-8-25-15(7-26-18)17(30)10-29)28-9-13-12(20(28)32)4-3-5-14(13)21(22,23)24/h3-5,7-8,11,16-17,29-30H,6,9-10H2,1-2H3,(H,26,27,31)/t16-,17+/m0/s1
InChIKeyLVWCPFSFAMGSOX-DLBZAZTESA-N
MW452.43 g/mol
LogP2.53
Rot. Bonds7

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

(2S)-N-[5-[(1S)-1,2-dihydroxyethyl]pyrazin-2-yl]-4-methyl-2-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]pentanamide (PubChem CID 70674680) has the molecular formula C21H23F3N4O4 and a molecular weight of 452.43 g/mol. Its IUPAC name is (2S)-N-[5-[(1S)-1,2-dihydroxyethyl]pyrazin-2-yl]-4-methyl-2-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]pentanamide.

Molecular Properties

Compound Name(2S)-N-[5-[(1S)-1,2-dihydroxyethyl]pyrazin-2-yl]-4-methyl-2-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]pentanamide
PubChem CID70674680
Molecular FormulaC21H23F3N4O4
Molecular Weight452.43 g/mol
Exact Mass452.17
IUPAC Name(2S)-N-[5-[(1S)-1,2-dihydroxyethyl]pyrazin-2-yl]-4-methyl-2-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]pentanamide
SMILESCC(C)C[C@@H](C(=O)Nc1cnc([C@H](O)CO)cn1)N1Cc2c(cccc2C(F)(F)F)C1=O
InChIInChI=1S/C21H23F3N4O4/c1-11(2)6-16(19(31)27-18-8-25-15(7-26-18)17(30)10-29)28-9-13-12(20(28)32)4-3-5-14(13)21(22,23)24/h3-5,7-8,11,16-17,29-30H,6,9-10H2,1-2H3,(H,26,27,31)/t16-,17+/m0/s1
InChIKeyLVWCPFSFAMGSOX-DLBZAZTESA-N
XLogP2.53
TPSA115.65 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.43
LogP ≤ 52.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(S)-N-[5-((S)-1,2-dihydroxy-ethyl)-pyrazin-2-yl]-4-methylsulfanyl-2-(1-oxo-4-trifluoromethyl-1,3-dihydro-isoindol-2-yl)-butyramide
CID 70674571
(S)-3-cyclopentyl-N-[5-((S)-1,2-dihydroxy-ethyl)-pyrazin-2-yl]-2-(1-oxo-4-trifluoromethyl-1,3-dihydro-isoindol-2-yl)-propionamide
CID 70674684
3-cyclopentyl-N-[5-[(1S)-1,2-dihydroxyethyl]pyrazin-2-yl]-2-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]propanamide
CID 70945079
N-[5-[(1S)-1,2-dihydroxyethyl]pyrazin-2-yl]-4-methylsulfanyl-2-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]butanamide
CID 70945207
(S)-N-[5-((S)-2,2-dimethyl-[1,3]dioxolan-4-yl)-pyrazin-2-yl]-4-methylsulfanyl-2-(1-oxo-4-trifluoromethyl-1,3-dihydro-isoindol-2-yl)-butyramide
CID 70945445
N-[5-(2,2-dimethyl-1,3-dioxolan-4-yl)pyrazin-2-yl]-4-methylsulfanyl-2-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]butanamide
CID 70945446
(S)-3-cyclopentyl-N-[5-((S)-2,2-dimethyl-[1,3]dioxolan-4-yl)-pyrazin-2-yl]-2-(1-oxo-4-trifluoromethyl-1,3-dihydro-isoindol-2-yl)-propionamide
CID 70945613
3-cyclopentyl-N-[5-(2,2-dimethyl-1,3-dioxolan-4-yl)pyrazin-2-yl]-2-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]propanamide
CID 70945614
(2S)-N-[5-[(1S)-1,2-dihydroxyethyl]pyrazin-2-yl]-4-methylsulfanyl-2-[1-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]butanamide
CID 70978125
N-[5-[(1S)-1,2-dihydroxyethyl]pyrazin-2-yl]-4-methylsulfanyl-2-[(1S)-1-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]butanamide
CID 70978127
N-[5-[(1S)-1,2-dihydroxyethyl]pyrazin-2-yl]-4-methylsulfanyl-2-[1-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]butanamide
CID 70978132
N-[5-(1,2-dihydroxyethyl)pyrazin-2-yl]-4-methylsulfanyl-2-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]butanamide
CID 77895925

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[5-[(1S)-1,2-dihydroxyethyl]pyrazin-2-yl]-4-methyl-2-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]pentanamide?
The IUPAC name of (2S)-N-[5-[(1S)-1,2-dihydroxyethyl]pyrazin-2-yl]-4-methyl-2-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]pentanamide (CID 70674680) is (2S)-N-[5-[(1S)-1,2-dihydroxyethyl]pyrazin-2-yl]-4-methyl-2-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]pentanamide.
What is the SMILES notation for (2S)-N-[5-[(1S)-1,2-dihydroxyethyl]pyrazin-2-yl]-4-methyl-2-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]pentanamide?
The canonical SMILES for (2S)-N-[5-[(1S)-1,2-dihydroxyethyl]pyrazin-2-yl]-4-methyl-2-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]pentanamide is CC(C)C[C@@H](C(=O)Nc1cnc([C@H](O)CO)cn1)N1Cc2c(cccc2C(F)(F)F)C1=O.
What is the InChIKey of (2S)-N-[5-[(1S)-1,2-dihydroxyethyl]pyrazin-2-yl]-4-methyl-2-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]pentanamide?
The InChIKey is LVWCPFSFAMGSOX-DLBZAZTESA-N. The full InChI is InChI=1S/C21H23F3N4O4/c1-11(2)6-16(19(31)27-18-8-25-15(7-26-18)17(30)10-29)28-9-13-12(20(28)32)4-3-5-14(13)21(22,23)24/h3-5,7-8,11,16-17,29-30H,6,9-10H2,1-2H3,(H,26,27,31)/t16-,17+/m0/s1.
What are the key properties of (2S)-N-[5-[(1S)-1,2-dihydroxyethyl]pyrazin-2-yl]-4-methyl-2-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]pentanamide?
(2S)-N-[5-[(1S)-1,2-dihydroxyethyl]pyrazin-2-yl]-4-methyl-2-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]pentanamide has a molecular weight of 452.43 g/mol, XLogP of 2.53, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[5-[(1S)-1,2-dihydroxyethyl]pyrazin-2-yl]-4-methyl-2-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]pentanamide is sourced from PubChem (CID 70674680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).