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

C26H29F3N4O4 — CID 70945613

IUPAC(2S)-3-cyclopentyl-N-[5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pyrazin-2-yl]-2-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]propanamide
SMILESCC1(C)OC[C@H](c2cnc(NC(=O)[C@H](CC3CCCC3)N3Cc4c(cccc4C(F)(F)F)C3=O)cn2)O1
InChIInChI=1S/C26H29F3N4O4/c1-25(2)36-14-21(37-25)19-11-31-22(12-30-19)32-23(34)20(10-15-6-3-4-7-15)33-13-17-16(24(33)35)8-5-9-18(17)26(27,28)29/h5,8-9,11-12,15,20-21H,3-4,6-7,10,13-14H2,1-2H3,(H,31,32,34)/t20-,21+/m0/s1
InChIKeyNVWGXYWEFUVQEX-LEWJYISDSA-N
MW518.54 g/mol
LogP4.86
Rot. Bonds6

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

(2S)-3-cyclopentyl-N-[5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pyrazin-2-yl]-2-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]propanamide (PubChem CID 70945613) has the molecular formula C26H29F3N4O4 and a molecular weight of 518.54 g/mol. Its IUPAC name is (2S)-3-cyclopentyl-N-[5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pyrazin-2-yl]-2-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]propanamide.

Molecular Properties

Compound Name(2S)-3-cyclopentyl-N-[5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pyrazin-2-yl]-2-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]propanamide
PubChem CID70945613
Molecular FormulaC26H29F3N4O4
Molecular Weight518.54 g/mol
Exact Mass518.21
IUPAC Name(2S)-3-cyclopentyl-N-[5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pyrazin-2-yl]-2-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]propanamide
SMILESCC1(C)OC[C@H](c2cnc(NC(=O)[C@H](CC3CCCC3)N3Cc4c(cccc4C(F)(F)F)C3=O)cn2)O1
InChIInChI=1S/C26H29F3N4O4/c1-25(2)36-14-21(37-25)19-11-31-22(12-30-19)32-23(34)20(10-15-6-3-4-7-15)33-13-17-16(24(33)35)8-5-9-18(17)26(27,28)29/h5,8-9,11-12,15,20-21H,3-4,6-7,10,13-14H2,1-2H3,(H,31,32,34)/t20-,21+/m0/s1
InChIKeyNVWGXYWEFUVQEX-LEWJYISDSA-N
XLogP4.86
TPSA93.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.54
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-cyclopentyl-N-[5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pyrazin-2-yl]-2-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]propanamide?
The IUPAC name of (2S)-3-cyclopentyl-N-[5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pyrazin-2-yl]-2-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]propanamide (CID 70945613) is (2S)-3-cyclopentyl-N-[5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pyrazin-2-yl]-2-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]propanamide.
What is the SMILES notation for (2S)-3-cyclopentyl-N-[5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pyrazin-2-yl]-2-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]propanamide?
The canonical SMILES for (2S)-3-cyclopentyl-N-[5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pyrazin-2-yl]-2-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]propanamide is CC1(C)OC[C@H](c2cnc(NC(=O)[C@H](CC3CCCC3)N3Cc4c(cccc4C(F)(F)F)C3=O)cn2)O1.
What is the InChIKey of (2S)-3-cyclopentyl-N-[5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pyrazin-2-yl]-2-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]propanamide?
The InChIKey is NVWGXYWEFUVQEX-LEWJYISDSA-N. The full InChI is InChI=1S/C26H29F3N4O4/c1-25(2)36-14-21(37-25)19-11-31-22(12-30-19)32-23(34)20(10-15-6-3-4-7-15)33-13-17-16(24(33)35)8-5-9-18(17)26(27,28)29/h5,8-9,11-12,15,20-21H,3-4,6-7,10,13-14H2,1-2H3,(H,31,32,34)/t20-,21+/m0/s1.
What are the key properties of (2S)-3-cyclopentyl-N-[5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pyrazin-2-yl]-2-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]propanamide?
(2S)-3-cyclopentyl-N-[5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pyrazin-2-yl]-2-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]propanamide has a molecular weight of 518.54 g/mol, XLogP of 4.86, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-cyclopentyl-N-[5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pyrazin-2-yl]-2-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]propanamide is sourced from PubChem (CID 70945613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).