2-[[2-[5-cyano-2-fluoro-N-[2-(propan-2-ylamino)ethyl]anilino]-2-oxoethyl]amino]-N-(1,3-dihydroisoindol-2-yl)-N-methylacetamide

C25H31FN6O2 — CID 66882140

About 2-[[2-[5-cyano-2-fluoro-N-[2-(propan-2-ylamino)ethyl]anilino]-2-oxoethyl]amino]-N-(1,3-dihydroisoindol-2-yl)-N-methylacetamide

2-[[2-[5-cyano-2-fluoro-N-[2-(propan-2-ylamino)ethyl]anilino]-2-oxoethyl]amino]-N-(1,3-dihydroisoindol-2-yl)-N-methylacetamide (PubChem CID 66882140) has the molecular formula C25H31FN6O2 and a molecular weight of 466.56 g/mol. Its IUPAC name is 2-[[2-[5-cyano-2-fluoro-N-[2-(propan-2-ylamino)ethyl]anilino]-2-oxoethyl]amino]-N-(1,3-dihydroisoindol-2-yl)-N-methylacetamide.

Molecular Properties

• Compound Name: 2-[[2-[5-cyano-2-fluoro-N-[2-(propan-2-ylamino)ethyl]anilino]-2-oxoethyl]amino]-N-(1,3-dihydroisoindol-2-yl)-N-methylacetamide
• PubChem CID: 66882140
• Molecular Formula: C25H31FN6O2
• Molecular Weight: 466.56 g/mol
• Exact Mass: 466.25
• IUPAC Name: 2-[[2-[5-cyano-2-fluoro-N-[2-(propan-2-ylamino)ethyl]anilino]-2-oxoethyl]amino]-N-(1,3-dihydroisoindol-2-yl)-N-methylacetamide
• SMILES: CC(C)NCCN(C(=O)CNCC(=O)N(C)N1Cc2ccccc2C1)c1cc(C#N)ccc1F
• InChI: InChI=1S/C25H31FN6O2/c1-18(2)29-10-11-32(23-12-19(13-27)8-9-22(23)26)25(34)15-28-14-24(33)30(3)31-16-20-6-4-5-7-21(20)17-31/h4-9,12,18,28-29H,10-11,14-17H2,1-3H3
• InChIKey: FVEFTQBEZMCEPX-UHFFFAOYSA-N
• XLogP: 2.01
• TPSA: 91.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.56
LogP ≤ 5	2.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[5-cyano-2-fluoro-N-[2-(propan-2-ylamino)ethyl]anilino]-2-oxoethyl]amino]-N-(1,3-dihydroisoindol-2-yl)-N-methylacetamide?

The IUPAC name of 2-[[2-[5-cyano-2-fluoro-N-[2-(propan-2-ylamino)ethyl]anilino]-2-oxoethyl]amino]-N-(1,3-dihydroisoindol-2-yl)-N-methylacetamide (CID 66882140) is 2-[[2-[5-cyano-2-fluoro-N-[2-(propan-2-ylamino)ethyl]anilino]-2-oxoethyl]amino]-N-(1,3-dihydroisoindol-2-yl)-N-methylacetamide.

What is the SMILES notation for 2-[[2-[5-cyano-2-fluoro-N-[2-(propan-2-ylamino)ethyl]anilino]-2-oxoethyl]amino]-N-(1,3-dihydroisoindol-2-yl)-N-methylacetamide?

The canonical SMILES for 2-[[2-[5-cyano-2-fluoro-N-[2-(propan-2-ylamino)ethyl]anilino]-2-oxoethyl]amino]-N-(1,3-dihydroisoindol-2-yl)-N-methylacetamide is CC(C)NCCN(C(=O)CNCC(=O)N(C)N1Cc2ccccc2C1)c1cc(C#N)ccc1F.

What is the InChIKey of 2-[[2-[5-cyano-2-fluoro-N-[2-(propan-2-ylamino)ethyl]anilino]-2-oxoethyl]amino]-N-(1,3-dihydroisoindol-2-yl)-N-methylacetamide?

The InChIKey is FVEFTQBEZMCEPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31FN6O2/c1-18(2)29-10-11-32(23-12-19(13-27)8-9-22(23)26)25(34)15-28-14-24(33)30(3)31-16-20-6-4-5-7-21(20)17-31/h4-9,12,18,28-29H,10-11,14-17H2,1-3H3.

What are the key properties of 2-[[2-[5-cyano-2-fluoro-N-[2-(propan-2-ylamino)ethyl]anilino]-2-oxoethyl]amino]-N-(1,3-dihydroisoindol-2-yl)-N-methylacetamide?

2-[[2-[5-cyano-2-fluoro-N-[2-(propan-2-ylamino)ethyl]anilino]-2-oxoethyl]amino]-N-(1,3-dihydroisoindol-2-yl)-N-methylacetamide has a molecular weight of 466.56 g/mol, XLogP of 2.01, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[5-cyano-2-fluoro-N-[2-(propan-2-ylamino)ethyl]anilino]-2-oxoethyl]amino]-N-(1,3-dihydroisoindol-2-yl)-N-methylacetamide is sourced from PubChem (CID 66882140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).