N'-[[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenyl]methyl]-N,N'-dimethylethane-1,2-diamine;tert-butyl N-[2-[2-[[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenyl]methyl-methylamino]ethyl-methylamino]-2-oxoethyl]-N-methylcarbamate;tert-butyl N-(2-imidazol-1-yl-2-oxoethyl)-N-methylcarbamate

C55H70Br2F2N12O6 — CID 161144220

IUPACN'-[[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenyl]methyl]-N,N'-dimethylethane-1,2-diamine;tert-butyl N-[2-[2-[[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenyl]methyl-methylamino]ethyl-methylamino]-2-oxoethyl]-N-methylcarbamate;tert-butyl N-(2-imidazol-1-yl-2-oxoethyl)-N-methylcarbamate
SMILESCN(CC(=O)n1ccnc1)C(=O)OC(C)(C)C.CN(CCN(C)C(=O)CN(C)C(=O)OC(C)(C)C)Cc1ccc(-c2n[nH]c3cc(Br)ccc23)c(F)c1.CNCCN(C)Cc1ccc(-c2n[nH]c3cc(Br)ccc23)c(F)c1
InChIInChI=1S/C26H33BrFN5O3.C18H20BrFN4.C11H17N3O3/c1-26(2,3)36-25(35)33(6)16-23(34)32(5)12-11-31(4)15-17-7-9-19(21(28)13-17)24-20-10-8-18(27)14-22(20)29-30-24;1-21-7-8-24(2)11-12-3-5-14(16(20)9-12)18-15-6-4-13(19)10-17(15)22-23-18;1-11(2,3)17-10(16)13(4)7-9(15)14-6-5-12-8-14/h7-10,13-14H,11-12,15-16H2,1-6H3,(H,29,30);3-6,9-10,21H,7-8,11H2,1-2H3,(H,22,23);5-6,8H,7H2,1-4H3
InChIKeyUNVLNWWGZAZAHF-UHFFFAOYSA-N
MW1193.05 g/mol
LogP10.06
Rot. Bonds16

About N'-[[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenyl]methyl]-N,N'-dimethylethane-1,2-diamine;tert-butyl N-[2-[2-[[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenyl]methyl-methylamino]ethyl-methylamino]-2-oxoethyl]-N-methylcarbamate;tert-butyl N-(2-imidazol-1-yl-2-oxoethyl)-N-methylcarbamate

N'-[[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenyl]methyl]-N,N'-dimethylethane-1,2-diamine;tert-butyl N-[2-[2-[[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenyl]methyl-methylamino]ethyl-methylamino]-2-oxoethyl]-N-methylcarbamate;tert-butyl N-(2-imidazol-1-yl-2-oxoethyl)-N-methylcarbamate (PubChem CID 161144220) has the molecular formula C55H70Br2F2N12O6 and a molecular weight of 1193.05 g/mol. Its IUPAC name is N'-[[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenyl]methyl]-N,N'-dimethylethane-1,2-diamine;tert-butyl N-[2-[2-[[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenyl]methyl-methylamino]ethyl-methylamino]-2-oxoethyl]-N-methylcarbamate;tert-butyl N-(2-imidazol-1-yl-2-oxoethyl)-N-methylcarbamate.

Molecular Properties

Compound NameN'-[[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenyl]methyl]-N,N'-dimethylethane-1,2-diamine;tert-butyl N-[2-[2-[[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenyl]methyl-methylamino]ethyl-methylamino]-2-oxoethyl]-N-methylcarbamate;tert-butyl N-(2-imidazol-1-yl-2-oxoethyl)-N-methylcarbamate
PubChem CID161144220
Molecular FormulaC55H70Br2F2N12O6
Molecular Weight1193.05 g/mol
Exact Mass1190.39
IUPAC NameN'-[[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenyl]methyl]-N,N'-dimethylethane-1,2-diamine;tert-butyl N-[2-[2-[[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenyl]methyl-methylamino]ethyl-methylamino]-2-oxoethyl]-N-methylcarbamate;tert-butyl N-(2-imidazol-1-yl-2-oxoethyl)-N-methylcarbamate
SMILESCN(CC(=O)n1ccnc1)C(=O)OC(C)(C)C.CN(CCN(C)C(=O)CN(C)C(=O)OC(C)(C)C)Cc1ccc(-c2n[nH]c3cc(Br)ccc23)c(F)c1.CNCCN(C)Cc1ccc(-c2n[nH]c3cc(Br)ccc23)c(F)c1
InChIInChI=1S/C26H33BrFN5O3.C18H20BrFN4.C11H17N3O3/c1-26(2,3)36-25(35)33(6)16-23(34)32(5)12-11-31(4)15-17-7-9-19(21(28)13-17)24-20-10-8-18(27)14-22(20)29-30-24;1-21-7-8-24(2)11-12-3-5-14(16(20)9-12)18-15-6-4-13(19)10-17(15)22-23-18;1-11(2,3)17-10(16)13(4)7-9(15)14-6-5-12-8-14/h7-10,13-14H,11-12,15-16H2,1-6H3,(H,29,30);3-6,9-10,21H,7-8,11H2,1-2H3,(H,22,23);5-6,8H,7H2,1-4H3
InChIKeyUNVLNWWGZAZAHF-UHFFFAOYSA-N
XLogP10.06
TPSA190.15 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds16
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001193.05
LogP ≤ 510.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Analyze N'-[[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenyl]methyl]-N,N'-dimethylethane-1,2-diamine;tert-butyl N-[2-[2-[[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenyl]methyl-methylamino]ethyl-methylamino]-2-oxoethyl]-N-methylcarbamate;tert-butyl N-(2-imidazol-1-yl-2-oxoethyl)-N-methylcarbamate with MolForge

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Related Compounds

tert-butyl N-(6-bromo-1H-indazol-3-yl)-N-methylcarbamate
CID 91066797
3-[2-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]ethoxy]propyl N-methylcarbamate
CID 138734257
tert-butyl N-[[4-[5-[6-bromo-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazin-2-yl]-1,2-oxazol-3-yl]-3-fluorophenyl]methyl]-N-methylcarbamate
CID 89029675
N'-[(5-bromo-2-fluorophenyl)methyl]-N,N'-dimethylethane-1,2-diamine
CID 43374438
tert-butyl N-[2-(6-bromo-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-N-methylcarbamate
CID 56568100
tert-butyl N-[(4-bromo-2-pyridinyl)methyl]-N-methylcarbamate
CID 133062977
tert-butyl N-[2-(4-fluoro-N-methylanilino)-2-oxoethyl]-N-methylcarbamate
CID 162689282
tert-butyl N-methyl-N-[2-[methyl-[2-[methyl(2-phosphanylethyl)amino]ethyl]amino]-2-oxoethyl]carbamate
CID 90445571
tert-butyl N-[2-[2-fluoro-4-(hydroxymethyl)-N-methylanilino]ethyl]-N-methylcarbamate
CID 164550044
tert-butyl N-[2-[(2-bromophenyl)methyl-methylamino]ethyl]-N-methylcarbamate
CID 162438476
tert-butyl N-(2-hydroxyethyl)-N-methylcarbamate;tert-butyl N-(2-imidazol-1-ylethyl)-N-methylcarbamate;2-imidazol-1-yl-N-methylethanamine;2-(methylamino)ethanol
CID 158042197
2-(3-fluoro-4-methoxyphenyl)-1-imidazol-1-ylethanone
CID 82116358

Frequently Asked Questions

What is the IUPAC name of N'-[[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenyl]methyl]-N,N'-dimethylethane-1,2-diamine;tert-butyl N-[2-[2-[[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenyl]methyl-methylamino]ethyl-methylamino]-2-oxoethyl]-N-methylcarbamate;tert-butyl N-(2-imidazol-1-yl-2-oxoethyl)-N-methylcarbamate?
The IUPAC name of N'-[[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenyl]methyl]-N,N'-dimethylethane-1,2-diamine;tert-butyl N-[2-[2-[[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenyl]methyl-methylamino]ethyl-methylamino]-2-oxoethyl]-N-methylcarbamate;tert-butyl N-(2-imidazol-1-yl-2-oxoethyl)-N-methylcarbamate (CID 161144220) is N'-[[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenyl]methyl]-N,N'-dimethylethane-1,2-diamine;tert-butyl N-[2-[2-[[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenyl]methyl-methylamino]ethyl-methylamino]-2-oxoethyl]-N-methylcarbamate;tert-butyl N-(2-imidazol-1-yl-2-oxoethyl)-N-methylcarbamate.
What is the SMILES notation for N'-[[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenyl]methyl]-N,N'-dimethylethane-1,2-diamine;tert-butyl N-[2-[2-[[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenyl]methyl-methylamino]ethyl-methylamino]-2-oxoethyl]-N-methylcarbamate;tert-butyl N-(2-imidazol-1-yl-2-oxoethyl)-N-methylcarbamate?
The canonical SMILES for N'-[[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenyl]methyl]-N,N'-dimethylethane-1,2-diamine;tert-butyl N-[2-[2-[[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenyl]methyl-methylamino]ethyl-methylamino]-2-oxoethyl]-N-methylcarbamate;tert-butyl N-(2-imidazol-1-yl-2-oxoethyl)-N-methylcarbamate is CN(CC(=O)n1ccnc1)C(=O)OC(C)(C)C.CN(CCN(C)C(=O)CN(C)C(=O)OC(C)(C)C)Cc1ccc(-c2n[nH]c3cc(Br)ccc23)c(F)c1.CNCCN(C)Cc1ccc(-c2n[nH]c3cc(Br)ccc23)c(F)c1.
What is the InChIKey of N'-[[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenyl]methyl]-N,N'-dimethylethane-1,2-diamine;tert-butyl N-[2-[2-[[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenyl]methyl-methylamino]ethyl-methylamino]-2-oxoethyl]-N-methylcarbamate;tert-butyl N-(2-imidazol-1-yl-2-oxoethyl)-N-methylcarbamate?
The InChIKey is UNVLNWWGZAZAHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33BrFN5O3.C18H20BrFN4.C11H17N3O3/c1-26(2,3)36-25(35)33(6)16-23(34)32(5)12-11-31(4)15-17-7-9-19(21(28)13-17)24-20-10-8-18(27)14-22(20)29-30-24;1-21-7-8-24(2)11-12-3-5-14(16(20)9-12)18-15-6-4-13(19)10-17(15)22-23-18;1-11(2,3)17-10(16)13(4)7-9(15)14-6-5-12-8-14/h7-10,13-14H,11-12,15-16H2,1-6H3,(H,29,30);3-6,9-10,21H,7-8,11H2,1-2H3,(H,22,23);5-6,8H,7H2,1-4H3.
What are the key properties of N'-[[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenyl]methyl]-N,N'-dimethylethane-1,2-diamine;tert-butyl N-[2-[2-[[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenyl]methyl-methylamino]ethyl-methylamino]-2-oxoethyl]-N-methylcarbamate;tert-butyl N-(2-imidazol-1-yl-2-oxoethyl)-N-methylcarbamate?
N'-[[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenyl]methyl]-N,N'-dimethylethane-1,2-diamine;tert-butyl N-[2-[2-[[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenyl]methyl-methylamino]ethyl-methylamino]-2-oxoethyl]-N-methylcarbamate;tert-butyl N-(2-imidazol-1-yl-2-oxoethyl)-N-methylcarbamate has a molecular weight of 1193.05 g/mol, XLogP of 10.06, 16 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenyl]methyl]-N,N'-dimethylethane-1,2-diamine;tert-butyl N-[2-[2-[[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenyl]methyl-methylamino]ethyl-methylamino]-2-oxoethyl]-N-methylcarbamate;tert-butyl N-(2-imidazol-1-yl-2-oxoethyl)-N-methylcarbamate is sourced from PubChem (CID 161144220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).