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

C23H25F3N4O4 — CID 70674684

IUPAC(2S)-3-cyclopentyl-N-[5-[(1S)-1,2-dihydroxyethyl]pyrazin-2-yl]-2-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]propanamide
SMILESO=C(Nc1cnc([C@H](O)CO)cn1)[C@H](CC1CCCC1)N1Cc2c(cccc2C(F)(F)F)C1=O
InChIInChI=1S/C23H25F3N4O4/c24-23(25,26)16-7-3-6-14-15(16)11-30(22(14)34)18(8-13-4-1-2-5-13)21(33)29-20-10-27-17(9-28-20)19(32)12-31/h3,6-7,9-10,13,18-19,31-32H,1-2,4-5,8,11-12H2,(H,28,29,33)/t18-,19+/m0/s1
InChIKeyJKZWOQHIGVMDJA-RBUKOAKNSA-N
MW478.47 g/mol
LogP3.06
Rot. Bonds7

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

(2S)-3-cyclopentyl-N-[5-[(1S)-1,2-dihydroxyethyl]pyrazin-2-yl]-2-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]propanamide (PubChem CID 70674684) has the molecular formula C23H25F3N4O4 and a molecular weight of 478.47 g/mol. Its IUPAC name is (2S)-3-cyclopentyl-N-[5-[(1S)-1,2-dihydroxyethyl]pyrazin-2-yl]-2-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]propanamide.

Molecular Properties

Compound Name(2S)-3-cyclopentyl-N-[5-[(1S)-1,2-dihydroxyethyl]pyrazin-2-yl]-2-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]propanamide
PubChem CID70674684
Molecular FormulaC23H25F3N4O4
Molecular Weight478.47 g/mol
Exact Mass478.18
IUPAC Name(2S)-3-cyclopentyl-N-[5-[(1S)-1,2-dihydroxyethyl]pyrazin-2-yl]-2-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]propanamide
SMILESO=C(Nc1cnc([C@H](O)CO)cn1)[C@H](CC1CCCC1)N1Cc2c(cccc2C(F)(F)F)C1=O
InChIInChI=1S/C23H25F3N4O4/c24-23(25,26)16-7-3-6-14-15(16)11-30(22(14)34)18(8-13-4-1-2-5-13)21(33)29-20-10-27-17(9-28-20)19(32)12-31/h3,6-7,9-10,13,18-19,31-32H,1-2,4-5,8,11-12H2,(H,28,29,33)/t18-,19+/m0/s1
InChIKeyJKZWOQHIGVMDJA-RBUKOAKNSA-N
XLogP3.06
TPSA115.65 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.47
LogP ≤ 53.06
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)-4-methyl-2-(1-oxo-4-trifluoromethyl-1,3-dihydro-isoindol-2-yl)-pentanoic acid [5-((S)-1,2-dihydroxy-ethyl)-pyrazin-2-yl]-amide
CID 70674680
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)-3-cyclopentyl-N-[5-[(1S)-1,2-dihydroxyethyl]pyrazin-2-yl]-2-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]propanamide?
The IUPAC name of (2S)-3-cyclopentyl-N-[5-[(1S)-1,2-dihydroxyethyl]pyrazin-2-yl]-2-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]propanamide (CID 70674684) is (2S)-3-cyclopentyl-N-[5-[(1S)-1,2-dihydroxyethyl]pyrazin-2-yl]-2-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]propanamide.
What is the SMILES notation for (2S)-3-cyclopentyl-N-[5-[(1S)-1,2-dihydroxyethyl]pyrazin-2-yl]-2-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]propanamide?
The canonical SMILES for (2S)-3-cyclopentyl-N-[5-[(1S)-1,2-dihydroxyethyl]pyrazin-2-yl]-2-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]propanamide is O=C(Nc1cnc([C@H](O)CO)cn1)[C@H](CC1CCCC1)N1Cc2c(cccc2C(F)(F)F)C1=O.
What is the InChIKey of (2S)-3-cyclopentyl-N-[5-[(1S)-1,2-dihydroxyethyl]pyrazin-2-yl]-2-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]propanamide?
The InChIKey is JKZWOQHIGVMDJA-RBUKOAKNSA-N. The full InChI is InChI=1S/C23H25F3N4O4/c24-23(25,26)16-7-3-6-14-15(16)11-30(22(14)34)18(8-13-4-1-2-5-13)21(33)29-20-10-27-17(9-28-20)19(32)12-31/h3,6-7,9-10,13,18-19,31-32H,1-2,4-5,8,11-12H2,(H,28,29,33)/t18-,19+/m0/s1.
What are the key properties of (2S)-3-cyclopentyl-N-[5-[(1S)-1,2-dihydroxyethyl]pyrazin-2-yl]-2-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]propanamide?
(2S)-3-cyclopentyl-N-[5-[(1S)-1,2-dihydroxyethyl]pyrazin-2-yl]-2-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]propanamide has a molecular weight of 478.47 g/mol, XLogP of 3.06, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-cyclopentyl-N-[5-[(1S)-1,2-dihydroxyethyl]pyrazin-2-yl]-2-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]propanamide is sourced from PubChem (CID 70674684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).