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

C27H36FN7O2 — CID 66881598

IUPAC2-[[2-[2-(ethylamino)ethyl-(1-ethyl-6-methylindazol-5-yl)amino]-2-oxoethyl]amino]-N-(5-fluoro-1,3-dihydroisoindol-2-yl)-N-methylacetamide
SMILESCCNCCN(C(=O)CNCC(=O)N(C)N1Cc2ccc(F)cc2C1)c1cc2cnn(CC)c2cc1C
InChIInChI=1S/C27H36FN7O2/c1-5-29-9-10-34(24-13-21-14-31-35(6-2)25(21)11-19(24)3)27(37)16-30-15-26(36)32(4)33-17-20-7-8-23(28)12-22(20)18-33/h7-8,11-14,29-30H,5-6,9-10,15-18H2,1-4H3
InChIKeyLMTIBRRJGYDTFJ-UHFFFAOYSA-N
MW509.63 g/mol
LogP2.43
Rot. Bonds11

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

2-[[2-[2-(ethylamino)ethyl-(1-ethyl-6-methylindazol-5-yl)amino]-2-oxoethyl]amino]-N-(5-fluoro-1,3-dihydroisoindol-2-yl)-N-methylacetamide (PubChem CID 66881598) has the molecular formula C27H36FN7O2 and a molecular weight of 509.63 g/mol. Its IUPAC name is 2-[[2-[2-(ethylamino)ethyl-(1-ethyl-6-methylindazol-5-yl)amino]-2-oxoethyl]amino]-N-(5-fluoro-1,3-dihydroisoindol-2-yl)-N-methylacetamide.

Molecular Properties

Compound Name2-[[2-[2-(ethylamino)ethyl-(1-ethyl-6-methylindazol-5-yl)amino]-2-oxoethyl]amino]-N-(5-fluoro-1,3-dihydroisoindol-2-yl)-N-methylacetamide
PubChem CID66881598
Molecular FormulaC27H36FN7O2
Molecular Weight509.63 g/mol
Exact Mass509.29
IUPAC Name2-[[2-[2-(ethylamino)ethyl-(1-ethyl-6-methylindazol-5-yl)amino]-2-oxoethyl]amino]-N-(5-fluoro-1,3-dihydroisoindol-2-yl)-N-methylacetamide
SMILESCCNCCN(C(=O)CNCC(=O)N(C)N1Cc2ccc(F)cc2C1)c1cc2cnn(CC)c2cc1C
InChIInChI=1S/C27H36FN7O2/c1-5-29-9-10-34(24-13-21-14-31-35(6-2)25(21)11-19(24)3)27(37)16-30-15-26(36)32(4)33-17-20-7-8-23(28)12-22(20)18-33/h7-8,11-14,29-30H,5-6,9-10,15-18H2,1-4H3
InChIKeyLMTIBRRJGYDTFJ-UHFFFAOYSA-N
XLogP2.43
TPSA85.74 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.63
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[[2-[2-(ethylamino)ethyl-(1-ethyl-6-methylindazol-5-yl)amino]-2-oxoethyl]amino]-N-(5-fluoro-1,3-dihydroisoindol-2-yl)-N-methylacetamide?
The IUPAC name of 2-[[2-[2-(ethylamino)ethyl-(1-ethyl-6-methylindazol-5-yl)amino]-2-oxoethyl]amino]-N-(5-fluoro-1,3-dihydroisoindol-2-yl)-N-methylacetamide (CID 66881598) is 2-[[2-[2-(ethylamino)ethyl-(1-ethyl-6-methylindazol-5-yl)amino]-2-oxoethyl]amino]-N-(5-fluoro-1,3-dihydroisoindol-2-yl)-N-methylacetamide.
What is the SMILES notation for 2-[[2-[2-(ethylamino)ethyl-(1-ethyl-6-methylindazol-5-yl)amino]-2-oxoethyl]amino]-N-(5-fluoro-1,3-dihydroisoindol-2-yl)-N-methylacetamide?
The canonical SMILES for 2-[[2-[2-(ethylamino)ethyl-(1-ethyl-6-methylindazol-5-yl)amino]-2-oxoethyl]amino]-N-(5-fluoro-1,3-dihydroisoindol-2-yl)-N-methylacetamide is CCNCCN(C(=O)CNCC(=O)N(C)N1Cc2ccc(F)cc2C1)c1cc2cnn(CC)c2cc1C.
What is the InChIKey of 2-[[2-[2-(ethylamino)ethyl-(1-ethyl-6-methylindazol-5-yl)amino]-2-oxoethyl]amino]-N-(5-fluoro-1,3-dihydroisoindol-2-yl)-N-methylacetamide?
The InChIKey is LMTIBRRJGYDTFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36FN7O2/c1-5-29-9-10-34(24-13-21-14-31-35(6-2)25(21)11-19(24)3)27(37)16-30-15-26(36)32(4)33-17-20-7-8-23(28)12-22(20)18-33/h7-8,11-14,29-30H,5-6,9-10,15-18H2,1-4H3.
What are the key properties of 2-[[2-[2-(ethylamino)ethyl-(1-ethyl-6-methylindazol-5-yl)amino]-2-oxoethyl]amino]-N-(5-fluoro-1,3-dihydroisoindol-2-yl)-N-methylacetamide?
2-[[2-[2-(ethylamino)ethyl-(1-ethyl-6-methylindazol-5-yl)amino]-2-oxoethyl]amino]-N-(5-fluoro-1,3-dihydroisoindol-2-yl)-N-methylacetamide has a molecular weight of 509.63 g/mol, XLogP of 2.43, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[2-(ethylamino)ethyl-(1-ethyl-6-methylindazol-5-yl)amino]-2-oxoethyl]amino]-N-(5-fluoro-1,3-dihydroisoindol-2-yl)-N-methylacetamide is sourced from PubChem (CID 66881598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).