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

C24H27F3N4O4 — CID 86673402

IUPAC(2S)-N-[5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]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]2COC(C)(C)O2)cn1)N1Cc2c(cccc2C(F)(F)F)C1=O
InChIInChI=1S/C24H27F3N4O4/c1-13(2)8-18(31-11-15-14(22(31)33)6-5-7-16(15)24(25,26)27)21(32)30-20-10-28-17(9-29-20)19-12-34-23(3,4)35-19/h5-7,9-10,13,18-19H,8,11-12H2,1-4H3,(H,29,30,32)/t18-,19+/m0/s1
InChIKeyDIBQKOJXGJICSM-RBUKOAKNSA-N
MW492.50 g/mol
LogP4.33
Rot. Bonds6

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

(2S)-N-[5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pyrazin-2-yl]-4-methyl-2-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]pentanamide (PubChem CID 86673402) has the molecular formula C24H27F3N4O4 and a molecular weight of 492.50 g/mol. Its IUPAC name is (2S)-N-[5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pyrazin-2-yl]-4-methyl-2-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]pentanamide.

Molecular Properties

Compound Name(2S)-N-[5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pyrazin-2-yl]-4-methyl-2-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]pentanamide
PubChem CID86673402
Molecular FormulaC24H27F3N4O4
Molecular Weight492.50 g/mol
Exact Mass492.20
IUPAC Name(2S)-N-[5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]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]2COC(C)(C)O2)cn1)N1Cc2c(cccc2C(F)(F)F)C1=O
InChIInChI=1S/C24H27F3N4O4/c1-13(2)8-18(31-11-15-14(22(31)33)6-5-7-16(15)24(25,26)27)21(32)30-20-10-28-17(9-29-20)19-12-34-23(3,4)35-19/h5-7,9-10,13,18-19H,8,11-12H2,1-4H3,(H,29,30,32)/t18-,19+/m0/s1
InChIKeyDIBQKOJXGJICSM-RBUKOAKNSA-N
XLogP4.33
TPSA93.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.50
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2S)-N-[5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pyrazin-2-yl]-4-methyl-2-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]pentanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
(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
N-[5-(1,2-dihydroxyethyl)pyrazin-2-yl]-4-methylsulfanyl-2-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]butanamide
CID 77895925
N-[5-(1,2-dihydroxyethyl)pyrazin-2-yl]-4-methyl-2-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]pentanamide
CID 77895979
3-cyclopentyl-N-[5-(1,2-dihydroxyethyl)pyrazin-2-yl]-2-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]propanamide
CID 77895980

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pyrazin-2-yl]-4-methyl-2-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]pentanamide?
The IUPAC name of (2S)-N-[5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pyrazin-2-yl]-4-methyl-2-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]pentanamide (CID 86673402) is (2S)-N-[5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pyrazin-2-yl]-4-methyl-2-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]pentanamide.
What is the SMILES notation for (2S)-N-[5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pyrazin-2-yl]-4-methyl-2-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]pentanamide?
The canonical SMILES for (2S)-N-[5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]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]2COC(C)(C)O2)cn1)N1Cc2c(cccc2C(F)(F)F)C1=O.
What is the InChIKey of (2S)-N-[5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pyrazin-2-yl]-4-methyl-2-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]pentanamide?
The InChIKey is DIBQKOJXGJICSM-RBUKOAKNSA-N. The full InChI is InChI=1S/C24H27F3N4O4/c1-13(2)8-18(31-11-15-14(22(31)33)6-5-7-16(15)24(25,26)27)21(32)30-20-10-28-17(9-29-20)19-12-34-23(3,4)35-19/h5-7,9-10,13,18-19H,8,11-12H2,1-4H3,(H,29,30,32)/t18-,19+/m0/s1.
What are the key properties of (2S)-N-[5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pyrazin-2-yl]-4-methyl-2-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]pentanamide?
(2S)-N-[5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pyrazin-2-yl]-4-methyl-2-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]pentanamide has a molecular weight of 492.50 g/mol, XLogP of 4.33, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pyrazin-2-yl]-4-methyl-2-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]pentanamide is sourced from PubChem (CID 86673402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).