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

C27H35FN6O2 — CID 58135331

IUPAC2-[(1,6-dimethylindazol-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(C)c2cc1C
InChIInChI=1S/C27H35FN6O2/c1-5-6-7-10-29-26(35)17-33(24-13-21-14-30-31(3)25(21)11-19(24)2)18-27(36)32(4)34-15-20-8-9-23(28)12-22(20)16-34/h8-9,11-14H,5-7,10,15-18H2,1-4H3,(H,29,35)
InChIKeyPUGJSJKNCZTFAN-UHFFFAOYSA-N
MW494.62 g/mol
LogP3.52
Rot. Bonds10

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

2-[(1,6-dimethylindazol-5-yl)-[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]amino]-N-pentylacetamide (PubChem CID 58135331) has the molecular formula C27H35FN6O2 and a molecular weight of 494.62 g/mol. Its IUPAC name is 2-[(1,6-dimethylindazol-5-yl)-[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]amino]-N-pentylacetamide.

Molecular Properties

Compound Name2-[(1,6-dimethylindazol-5-yl)-[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]amino]-N-pentylacetamide
PubChem CID58135331
Molecular FormulaC27H35FN6O2
Molecular Weight494.62 g/mol
Exact Mass494.28
IUPAC Name2-[(1,6-dimethylindazol-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(C)c2cc1C
InChIInChI=1S/C27H35FN6O2/c1-5-6-7-10-29-26(35)17-33(24-13-21-14-30-31(3)25(21)11-19(24)2)18-27(36)32(4)34-15-20-8-9-23(28)12-22(20)16-34/h8-9,11-14H,5-7,10,15-18H2,1-4H3,(H,29,35)
InChIKeyPUGJSJKNCZTFAN-UHFFFAOYSA-N
XLogP3.52
TPSA73.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.62
LogP ≤ 53.52
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-[(1,6-dimethylindazol-5-yl)-[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]amino]-N-pentylacetamide?
The IUPAC name of 2-[(1,6-dimethylindazol-5-yl)-[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]amino]-N-pentylacetamide (CID 58135331) is 2-[(1,6-dimethylindazol-5-yl)-[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]amino]-N-pentylacetamide.
What is the SMILES notation for 2-[(1,6-dimethylindazol-5-yl)-[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]amino]-N-pentylacetamide?
The canonical SMILES for 2-[(1,6-dimethylindazol-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(C)c2cc1C.
What is the InChIKey of 2-[(1,6-dimethylindazol-5-yl)-[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]amino]-N-pentylacetamide?
The InChIKey is PUGJSJKNCZTFAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35FN6O2/c1-5-6-7-10-29-26(35)17-33(24-13-21-14-30-31(3)25(21)11-19(24)2)18-27(36)32(4)34-15-20-8-9-23(28)12-22(20)16-34/h8-9,11-14H,5-7,10,15-18H2,1-4H3,(H,29,35).
What are the key properties of 2-[(1,6-dimethylindazol-5-yl)-[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]amino]-N-pentylacetamide?
2-[(1,6-dimethylindazol-5-yl)-[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]amino]-N-pentylacetamide has a molecular weight of 494.62 g/mol, XLogP of 3.52, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,6-dimethylindazol-5-yl)-[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]amino]-N-pentylacetamide is sourced from PubChem (CID 58135331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).