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

C30H41F3N6O2 — CID 159407638

IUPAC2-[[2-(2,2-difluoroethyl)-3,5-dimethylindazol-6-yl]-[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]amino]-N-pentylacetamide;methane
SMILESC.CCCCCNC(=O)CN(CC(=O)N(C)N1Cc2ccc(F)cc2C1)c1cc2nn(CC(F)F)c(C)c2cc1C
InChIInChI=1S/C29H37F3N6O2.CH4/c1-5-6-7-10-33-28(39)17-36(18-29(40)35(4)37-14-21-8-9-23(30)12-22(21)15-37)26-13-25-24(11-19(26)2)20(3)38(34-25)16-27(31)32;/h8-9,11-13,27H,5-7,10,14-18H2,1-4H3,(H,33,39);1H4
InChIKeyLODYDPWKNKSJPY-UHFFFAOYSA-N
MW574.69 g/mol
LogP5.20
Rot. Bonds12

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

2-[[2-(2,2-difluoroethyl)-3,5-dimethylindazol-6-yl]-[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]amino]-N-pentylacetamide;methane (PubChem CID 159407638) has the molecular formula C30H41F3N6O2 and a molecular weight of 574.69 g/mol. Its IUPAC name is 2-[[2-(2,2-difluoroethyl)-3,5-dimethylindazol-6-yl]-[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]amino]-N-pentylacetamide;methane.

Molecular Properties

Compound Name2-[[2-(2,2-difluoroethyl)-3,5-dimethylindazol-6-yl]-[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]amino]-N-pentylacetamide;methane
PubChem CID159407638
Molecular FormulaC30H41F3N6O2
Molecular Weight574.69 g/mol
Exact Mass574.32
IUPAC Name2-[[2-(2,2-difluoroethyl)-3,5-dimethylindazol-6-yl]-[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]amino]-N-pentylacetamide;methane
SMILESC.CCCCCNC(=O)CN(CC(=O)N(C)N1Cc2ccc(F)cc2C1)c1cc2nn(CC(F)F)c(C)c2cc1C
InChIInChI=1S/C29H37F3N6O2.CH4/c1-5-6-7-10-33-28(39)17-36(18-29(40)35(4)37-14-21-8-9-23(30)12-22(21)15-37)26-13-25-24(11-19(26)2)20(3)38(34-25)16-27(31)32;/h8-9,11-13,27H,5-7,10,14-18H2,1-4H3,(H,33,39);1H4
InChIKeyLODYDPWKNKSJPY-UHFFFAOYSA-N
XLogP5.20
TPSA73.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.69
LogP ≤ 55.20
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-[[2-(2,2-difluoroethyl)-3,5-dimethylindazol-6-yl]-[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]amino]-N-pentylacetamide;methane?
The IUPAC name of 2-[[2-(2,2-difluoroethyl)-3,5-dimethylindazol-6-yl]-[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]amino]-N-pentylacetamide;methane (CID 159407638) is 2-[[2-(2,2-difluoroethyl)-3,5-dimethylindazol-6-yl]-[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]amino]-N-pentylacetamide;methane.
What is the SMILES notation for 2-[[2-(2,2-difluoroethyl)-3,5-dimethylindazol-6-yl]-[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]amino]-N-pentylacetamide;methane?
The canonical SMILES for 2-[[2-(2,2-difluoroethyl)-3,5-dimethylindazol-6-yl]-[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]amino]-N-pentylacetamide;methane is C.CCCCCNC(=O)CN(CC(=O)N(C)N1Cc2ccc(F)cc2C1)c1cc2nn(CC(F)F)c(C)c2cc1C.
What is the InChIKey of 2-[[2-(2,2-difluoroethyl)-3,5-dimethylindazol-6-yl]-[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]amino]-N-pentylacetamide;methane?
The InChIKey is LODYDPWKNKSJPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37F3N6O2.CH4/c1-5-6-7-10-33-28(39)17-36(18-29(40)35(4)37-14-21-8-9-23(30)12-22(21)15-37)26-13-25-24(11-19(26)2)20(3)38(34-25)16-27(31)32;/h8-9,11-13,27H,5-7,10,14-18H2,1-4H3,(H,33,39);1H4.
What are the key properties of 2-[[2-(2,2-difluoroethyl)-3,5-dimethylindazol-6-yl]-[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]amino]-N-pentylacetamide;methane?
2-[[2-(2,2-difluoroethyl)-3,5-dimethylindazol-6-yl]-[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]amino]-N-pentylacetamide;methane has a molecular weight of 574.69 g/mol, XLogP of 5.20, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2,2-difluoroethyl)-3,5-dimethylindazol-6-yl]-[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]amino]-N-pentylacetamide;methane is sourced from PubChem (CID 159407638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).