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

C28H37FN6O2 — CID 58135439

IUPAC2-[(1-ethyl-6-methylindazol-5-yl)-[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]amino]-N-pentylacetamide
SMILESCCCCCNC(=O)CN(CC(=O)N(C)N1Cc2ccc(F)cc2C1)c1cc2cnn(CC)c2cc1C
InChIInChI=1S/C28H37FN6O2/c1-5-7-8-11-30-27(36)18-33(25-14-22-15-31-35(6-2)26(22)12-20(25)3)19-28(37)32(4)34-16-21-9-10-24(29)13-23(21)17-34/h9-10,12-15H,5-8,11,16-19H2,1-4H3,(H,30,36)
InChIKeyDRNDKCOZSDGHLP-UHFFFAOYSA-N
MW508.64 g/mol
LogP4.01
Rot. Bonds11

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

2-[(1-ethyl-6-methylindazol-5-yl)-[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]amino]-N-pentylacetamide (PubChem CID 58135439) has the molecular formula C28H37FN6O2 and a molecular weight of 508.64 g/mol. Its IUPAC name is 2-[(1-ethyl-6-methylindazol-5-yl)-[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]amino]-N-pentylacetamide.

Molecular Properties

Compound Name2-[(1-ethyl-6-methylindazol-5-yl)-[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]amino]-N-pentylacetamide
PubChem CID58135439
Molecular FormulaC28H37FN6O2
Molecular Weight508.64 g/mol
Exact Mass508.30
IUPAC Name2-[(1-ethyl-6-methylindazol-5-yl)-[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]amino]-N-pentylacetamide
SMILESCCCCCNC(=O)CN(CC(=O)N(C)N1Cc2ccc(F)cc2C1)c1cc2cnn(CC)c2cc1C
InChIInChI=1S/C28H37FN6O2/c1-5-7-8-11-30-27(36)18-33(25-14-22-15-31-35(6-2)26(22)12-20(25)3)19-28(37)32(4)34-16-21-9-10-24(29)13-23(21)17-34/h9-10,12-15H,5-8,11,16-19H2,1-4H3,(H,30,36)
InChIKeyDRNDKCOZSDGHLP-UHFFFAOYSA-N
XLogP4.01
TPSA73.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.64
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-ethyl-6-methylindazol-5-yl)-[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]amino]-N-pentylacetamide?
The IUPAC name of 2-[(1-ethyl-6-methylindazol-5-yl)-[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]amino]-N-pentylacetamide (CID 58135439) is 2-[(1-ethyl-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-ethyl-6-methylindazol-5-yl)-[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]amino]-N-pentylacetamide?
The canonical SMILES for 2-[(1-ethyl-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)c2cc1C.
What is the InChIKey of 2-[(1-ethyl-6-methylindazol-5-yl)-[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]amino]-N-pentylacetamide?
The InChIKey is DRNDKCOZSDGHLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37FN6O2/c1-5-7-8-11-30-27(36)18-33(25-14-22-15-31-35(6-2)26(22)12-20(25)3)19-28(37)32(4)34-16-21-9-10-24(29)13-23(21)17-34/h9-10,12-15H,5-8,11,16-19H2,1-4H3,(H,30,36).
What are the key properties of 2-[(1-ethyl-6-methylindazol-5-yl)-[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]amino]-N-pentylacetamide?
2-[(1-ethyl-6-methylindazol-5-yl)-[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]amino]-N-pentylacetamide has a molecular weight of 508.64 g/mol, XLogP of 4.01, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-ethyl-6-methylindazol-5-yl)-[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]amino]-N-pentylacetamide is sourced from PubChem (CID 58135439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).