(2S)-N-[4-[2-(1,4-dihydroisoindol-2-yl)-2-oxoethyl]-5-(4-fluorophenyl)-3-oxopyrazin-2-yl]-2-(methylamino)propanamide

C24H24FN5O3 — CID 68806558

IUPAC(2S)-N-[4-[2-(1,4-dihydroisoindol-2-yl)-2-oxoethyl]-5-(4-fluorophenyl)-3-oxopyrazin-2-yl]-2-(methylamino)propanamide
SMILESCN[C@@H](C)C(=O)Nc1ncc(-c2ccc(F)cc2)n(CC(=O)N2C=C3CC=CC=C3C2)c1=O
InChIInChI=1S/C24H24FN5O3/c1-15(26-2)23(32)28-22-24(33)30(20(11-27-22)16-7-9-19(25)10-8-16)14-21(31)29-12-17-5-3-4-6-18(17)13-29/h3-5,7-11,13,15,26H,6,12,14H2,1-2H3,(H,27,28,32)/t15-/m0/s1
InChIKeyNYTUPDIMPIWRLH-HNNXBMFYSA-N
MW449.49 g/mol
LogP2.21
Rot. Bonds6

About (2S)-N-[4-[2-(1,4-dihydroisoindol-2-yl)-2-oxoethyl]-5-(4-fluorophenyl)-3-oxopyrazin-2-yl]-2-(methylamino)propanamide

(2S)-N-[4-[2-(1,4-dihydroisoindol-2-yl)-2-oxoethyl]-5-(4-fluorophenyl)-3-oxopyrazin-2-yl]-2-(methylamino)propanamide (PubChem CID 68806558) has the molecular formula C24H24FN5O3 and a molecular weight of 449.49 g/mol. Its IUPAC name is (2S)-N-[4-[2-(1,4-dihydroisoindol-2-yl)-2-oxoethyl]-5-(4-fluorophenyl)-3-oxopyrazin-2-yl]-2-(methylamino)propanamide.

Molecular Properties

Compound Name(2S)-N-[4-[2-(1,4-dihydroisoindol-2-yl)-2-oxoethyl]-5-(4-fluorophenyl)-3-oxopyrazin-2-yl]-2-(methylamino)propanamide
PubChem CID68806558
Molecular FormulaC24H24FN5O3
Molecular Weight449.49 g/mol
Exact Mass449.19
IUPAC Name(2S)-N-[4-[2-(1,4-dihydroisoindol-2-yl)-2-oxoethyl]-5-(4-fluorophenyl)-3-oxopyrazin-2-yl]-2-(methylamino)propanamide
SMILESCN[C@@H](C)C(=O)Nc1ncc(-c2ccc(F)cc2)n(CC(=O)N2C=C3CC=CC=C3C2)c1=O
InChIInChI=1S/C24H24FN5O3/c1-15(26-2)23(32)28-22-24(33)30(20(11-27-22)16-7-9-19(25)10-8-16)14-21(31)29-12-17-5-3-4-6-18(17)13-29/h3-5,7-11,13,15,26H,6,12,14H2,1-2H3,(H,27,28,32)/t15-/m0/s1
InChIKeyNYTUPDIMPIWRLH-HNNXBMFYSA-N
XLogP2.21
TPSA96.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.49
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[4-[2-(1,4-dihydroisoindol-2-yl)-2-oxoethyl]-5-(4-fluorophenyl)-3-oxopyrazin-2-yl]-2-(methylamino)propanamide?
The IUPAC name of (2S)-N-[4-[2-(1,4-dihydroisoindol-2-yl)-2-oxoethyl]-5-(4-fluorophenyl)-3-oxopyrazin-2-yl]-2-(methylamino)propanamide (CID 68806558) is (2S)-N-[4-[2-(1,4-dihydroisoindol-2-yl)-2-oxoethyl]-5-(4-fluorophenyl)-3-oxopyrazin-2-yl]-2-(methylamino)propanamide.
What is the SMILES notation for (2S)-N-[4-[2-(1,4-dihydroisoindol-2-yl)-2-oxoethyl]-5-(4-fluorophenyl)-3-oxopyrazin-2-yl]-2-(methylamino)propanamide?
The canonical SMILES for (2S)-N-[4-[2-(1,4-dihydroisoindol-2-yl)-2-oxoethyl]-5-(4-fluorophenyl)-3-oxopyrazin-2-yl]-2-(methylamino)propanamide is CN[C@@H](C)C(=O)Nc1ncc(-c2ccc(F)cc2)n(CC(=O)N2C=C3CC=CC=C3C2)c1=O.
What is the InChIKey of (2S)-N-[4-[2-(1,4-dihydroisoindol-2-yl)-2-oxoethyl]-5-(4-fluorophenyl)-3-oxopyrazin-2-yl]-2-(methylamino)propanamide?
The InChIKey is NYTUPDIMPIWRLH-HNNXBMFYSA-N. The full InChI is InChI=1S/C24H24FN5O3/c1-15(26-2)23(32)28-22-24(33)30(20(11-27-22)16-7-9-19(25)10-8-16)14-21(31)29-12-17-5-3-4-6-18(17)13-29/h3-5,7-11,13,15,26H,6,12,14H2,1-2H3,(H,27,28,32)/t15-/m0/s1.
What are the key properties of (2S)-N-[4-[2-(1,4-dihydroisoindol-2-yl)-2-oxoethyl]-5-(4-fluorophenyl)-3-oxopyrazin-2-yl]-2-(methylamino)propanamide?
(2S)-N-[4-[2-(1,4-dihydroisoindol-2-yl)-2-oxoethyl]-5-(4-fluorophenyl)-3-oxopyrazin-2-yl]-2-(methylamino)propanamide has a molecular weight of 449.49 g/mol, XLogP of 2.21, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[4-[2-(1,4-dihydroisoindol-2-yl)-2-oxoethyl]-5-(4-fluorophenyl)-3-oxopyrazin-2-yl]-2-(methylamino)propanamide is sourced from PubChem (CID 68806558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).