2-[[1-(2,2-difluoroethyl)-6-methylindazol-5-yl]-[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]amino]-N-pentylacetamide

C28H35F3N6O2 — CID 58135091

About 2-[[1-(2,2-difluoroethyl)-6-methylindazol-5-yl]-[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]amino]-N-pentylacetamide

2-[[1-(2,2-difluoroethyl)-6-methylindazol-5-yl]-[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]amino]-N-pentylacetamide (PubChem CID 58135091) has the molecular formula C28H35F3N6O2 and a molecular weight of 544.62 g/mol. Its IUPAC name is 2-[[1-(2,2-difluoroethyl)-6-methylindazol-5-yl]-[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]amino]-N-pentylacetamide.

Molecular Properties

• Compound Name: 2-[[1-(2,2-difluoroethyl)-6-methylindazol-5-yl]-[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]amino]-N-pentylacetamide
• PubChem CID: 58135091
• Molecular Formula: C28H35F3N6O2
• Molecular Weight: 544.62 g/mol
• Exact Mass: 544.28
• IUPAC Name: 2-[[1-(2,2-difluoroethyl)-6-methylindazol-5-yl]-[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]amino]-N-pentylacetamide
• SMILES: CCCCCNC(=O)CN(CC(=O)N(C)N1Cc2ccc(F)cc2C1)c1cc2cnn(CC(F)F)c2cc1C
• InChI: InChI=1S/C28H35F3N6O2/c1-4-5-6-9-32-27(38)17-35(24-12-21-13-33-37(16-26(30)31)25(21)10-19(24)2)18-28(39)34(3)36-14-20-7-8-23(29)11-22(20)15-36/h7-8,10-13,26H,4-6,9,14-18H2,1-3H3,(H,32,38)
• InChIKey: UTSKJBUWZSYHPI-UHFFFAOYSA-N
• XLogP: 4.25
• TPSA: 73.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.62
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(2,2-difluoroethyl)-6-methylindazol-5-yl]-[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]amino]-N-pentylacetamide?

The IUPAC name of 2-[[1-(2,2-difluoroethyl)-6-methylindazol-5-yl]-[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]amino]-N-pentylacetamide (CID 58135091) is 2-[[1-(2,2-difluoroethyl)-6-methylindazol-5-yl]-[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]amino]-N-pentylacetamide.

What is the SMILES notation for 2-[[1-(2,2-difluoroethyl)-6-methylindazol-5-yl]-[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]amino]-N-pentylacetamide?

The canonical SMILES for 2-[[1-(2,2-difluoroethyl)-6-methylindazol-5-yl]-[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]amino]-N-pentylacetamide is CCCCCNC(=O)CN(CC(=O)N(C)N1Cc2ccc(F)cc2C1)c1cc2cnn(CC(F)F)c2cc1C.

What is the InChIKey of 2-[[1-(2,2-difluoroethyl)-6-methylindazol-5-yl]-[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]amino]-N-pentylacetamide?

The InChIKey is UTSKJBUWZSYHPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35F3N6O2/c1-4-5-6-9-32-27(38)17-35(24-12-21-13-33-37(16-26(30)31)25(21)10-19(24)2)18-28(39)34(3)36-14-20-7-8-23(29)11-22(20)15-36/h7-8,10-13,26H,4-6,9,14-18H2,1-3H3,(H,32,38).

What are the key properties of 2-[[1-(2,2-difluoroethyl)-6-methylindazol-5-yl]-[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]amino]-N-pentylacetamide?

2-[[1-(2,2-difluoroethyl)-6-methylindazol-5-yl]-[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]amino]-N-pentylacetamide has a molecular weight of 544.62 g/mol, XLogP of 4.25, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-(2,2-difluoroethyl)-6-methylindazol-5-yl]-[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]amino]-N-pentylacetamide is sourced from PubChem (CID 58135091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).