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

C23H25F3N4O4 — CID 70945079

IUPAC3-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(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-/m1/s1
InChIKeyJKZWOQHIGVMDJA-MUMRKEEXSA-N
MW478.47 g/mol
LogP3.06
Rot. Bonds7

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

3-cyclopentyl-N-[5-[(1S)-1,2-dihydroxyethyl]pyrazin-2-yl]-2-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]propanamide (PubChem CID 70945079) has the molecular formula C23H25F3N4O4 and a molecular weight of 478.47 g/mol. Its IUPAC name is 3-cyclopentyl-N-[5-[(1S)-1,2-dihydroxyethyl]pyrazin-2-yl]-2-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]propanamide.

Molecular Properties

Compound Name3-cyclopentyl-N-[5-[(1S)-1,2-dihydroxyethyl]pyrazin-2-yl]-2-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]propanamide
PubChem CID70945079
Molecular FormulaC23H25F3N4O4
Molecular Weight478.47 g/mol
Exact Mass478.18
IUPAC Name3-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(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-/m1/s1
InChIKeyJKZWOQHIGVMDJA-MUMRKEEXSA-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

CID 70674571
CID 70674571
CID 70674680
CID 70674680
CID 70674684
CID 70674684
CID 70945207
CID 70945207
CID 70945445
CID 70945445
CID 70945446
CID 70945446
CID 70945613
CID 70945613
CID 70945614
CID 70945614
CID 70978125
CID 70978125
CID 70978127
CID 70978127
CID 70978132
CID 70978132
CID 77895925
CID 77895925

Frequently Asked Questions

What is the IUPAC name of 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 3-cyclopentyl-N-[5-[(1S)-1,2-dihydroxyethyl]pyrazin-2-yl]-2-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]propanamide (CID 70945079) is 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 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 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(CC1CCCC1)N1Cc2c(cccc2C(F)(F)F)C1=O.
What is the InChIKey of 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-MUMRKEEXSA-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-/m1/s1.
What are the key properties of 3-cyclopentyl-N-[5-[(1S)-1,2-dihydroxyethyl]pyrazin-2-yl]-2-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]propanamide?
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 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 70945079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).