tert-butyl N-ethyl-N-[2-[[2-[[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]-(1,3,6-trimethylindazol-5-yl)amino]acetyl]amino]ethyl]carbamate

C32H44FN7O4 — CID 123912250

IUPACtert-butyl N-ethyl-N-[2-[[2-[[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]-(1,3,6-trimethylindazol-5-yl)amino]acetyl]amino]ethyl]carbamate
SMILESCCN(CCNC(=O)CN(CC(=O)N(C)N1Cc2ccc(F)cc2C1)c1cc2c(C)nn(C)c2cc1C)C(=O)OC(C)(C)C
InChIInChI=1S/C32H44FN7O4/c1-9-38(31(43)44-32(4,5)6)13-12-34-29(41)19-39(27-16-26-22(3)35-36(7)28(26)14-21(27)2)20-30(42)37(8)40-17-23-10-11-25(33)15-24(23)18-40/h10-11,14-16H,9,12-13,17-20H2,1-8H3,(H,34,41)
InChIKeyKSZOMLHGQNNXFR-UHFFFAOYSA-N
MW609.75 g/mol
LogP3.90
Rot. Bonds10

About tert-butyl N-ethyl-N-[2-[[2-[[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]-(1,3,6-trimethylindazol-5-yl)amino]acetyl]amino]ethyl]carbamate

tert-butyl N-ethyl-N-[2-[[2-[[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]-(1,3,6-trimethylindazol-5-yl)amino]acetyl]amino]ethyl]carbamate (PubChem CID 123912250) has the molecular formula C32H44FN7O4 and a molecular weight of 609.75 g/mol. Its IUPAC name is tert-butyl N-ethyl-N-[2-[[2-[[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]-(1,3,6-trimethylindazol-5-yl)amino]acetyl]amino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-ethyl-N-[2-[[2-[[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]-(1,3,6-trimethylindazol-5-yl)amino]acetyl]amino]ethyl]carbamate
PubChem CID123912250
Molecular FormulaC32H44FN7O4
Molecular Weight609.75 g/mol
Exact Mass609.34
IUPAC Nametert-butyl N-ethyl-N-[2-[[2-[[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]-(1,3,6-trimethylindazol-5-yl)amino]acetyl]amino]ethyl]carbamate
SMILESCCN(CCNC(=O)CN(CC(=O)N(C)N1Cc2ccc(F)cc2C1)c1cc2c(C)nn(C)c2cc1C)C(=O)OC(C)(C)C
InChIInChI=1S/C32H44FN7O4/c1-9-38(31(43)44-32(4,5)6)13-12-34-29(41)19-39(27-16-26-22(3)35-36(7)28(26)14-21(27)2)20-30(42)37(8)40-17-23-10-11-25(33)15-24(23)18-40/h10-11,14-16H,9,12-13,17-20H2,1-8H3,(H,34,41)
InChIKeyKSZOMLHGQNNXFR-UHFFFAOYSA-N
XLogP3.90
TPSA103.25 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500609.75
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl N-ethyl-N-[2-[[2-[[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]-(1,3,6-trimethylindazol-5-yl)amino]acetyl]amino]ethyl]carbamate with MolForge

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Related Compounds

N-[3-(dimethylamino)propyl]-2-[3-(3-fluorophenyl)indazol-1-yl]acetamide
CID 56837420
N-[(4-Fluorophenyl)methyl]-2-(3-methyl-1H-indazol-1-YL)acetamide
CID 16016607
N-[(2-Fluorophenyl)methyl]-2-(3-methyl-1H-indazol-1-YL)acetamide
CID 4546856
tert-butyl N-[1-[3-ethyl-6-(trifluoromethyl)indazol-1-yl]propan-2-yl]carbamate
CID 18546217
Tert-butyl 4-[2-[1-[(4-fluorophenyl)methyl]-3-[1-(2-methoxy-2-oxoethyl)piperidin-4-yl]indazol-6-yl]ethyl]piperazine-1-carboxylate
CID 53827984
Tert-butyl 3-amino-3-[[3-(4-fluorophenyl)-1-methylindazol-5-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 57685766
Tert-butyl 3-[[3-(4-fluorophenyl)-1-methylindazol-5-yl]carbamoyl]-3-formamidopyrrolidine-1-carboxylate
CID 57686078
2-[[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]-(2-methyl-8,9,10,11-tetrahydro-7H-azepino[1,2-b]indazol-3-yl)amino]-N-pentylacetamide
CID 58135032
2-[[2-(2,2-difluoroethyl)-5-methylindazol-6-yl]-[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]amino]-N-pentylacetamide
CID 58135062
2-[[1-(2,2-difluoroethyl)-6-methylindazol-5-yl]-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]amino]-N-pentylacetamide
CID 58135075
2-[[1-(2,2-difluoroethyl)-5-methylindazol-6-yl]-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]amino]-N-pentylacetamide
CID 58135089
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-ethyl-N-[2-[[2-[[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]-(1,3,6-trimethylindazol-5-yl)amino]acetyl]amino]ethyl]carbamate?
The IUPAC name of tert-butyl N-ethyl-N-[2-[[2-[[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]-(1,3,6-trimethylindazol-5-yl)amino]acetyl]amino]ethyl]carbamate (CID 123912250) is tert-butyl N-ethyl-N-[2-[[2-[[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]-(1,3,6-trimethylindazol-5-yl)amino]acetyl]amino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-ethyl-N-[2-[[2-[[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]-(1,3,6-trimethylindazol-5-yl)amino]acetyl]amino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-ethyl-N-[2-[[2-[[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]-(1,3,6-trimethylindazol-5-yl)amino]acetyl]amino]ethyl]carbamate is CCN(CCNC(=O)CN(CC(=O)N(C)N1Cc2ccc(F)cc2C1)c1cc2c(C)nn(C)c2cc1C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-ethyl-N-[2-[[2-[[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]-(1,3,6-trimethylindazol-5-yl)amino]acetyl]amino]ethyl]carbamate?
The InChIKey is KSZOMLHGQNNXFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44FN7O4/c1-9-38(31(43)44-32(4,5)6)13-12-34-29(41)19-39(27-16-26-22(3)35-36(7)28(26)14-21(27)2)20-30(42)37(8)40-17-23-10-11-25(33)15-24(23)18-40/h10-11,14-16H,9,12-13,17-20H2,1-8H3,(H,34,41).
What are the key properties of tert-butyl N-ethyl-N-[2-[[2-[[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]-(1,3,6-trimethylindazol-5-yl)amino]acetyl]amino]ethyl]carbamate?
tert-butyl N-ethyl-N-[2-[[2-[[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]-(1,3,6-trimethylindazol-5-yl)amino]acetyl]amino]ethyl]carbamate has a molecular weight of 609.75 g/mol, XLogP of 3.90, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-ethyl-N-[2-[[2-[[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]-(1,3,6-trimethylindazol-5-yl)amino]acetyl]amino]ethyl]carbamate is sourced from PubChem (CID 123912250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).