N'-[[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenyl]methyl]-N,N'-dimethylethane-1,2-diamine;tert-butyl (2S)-2-[2-[[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenyl]methyl-methylamino]ethyl-methylcarbamoyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-(imidazole-1-carbonyl)pyrrolidine-1-carboxylate

C59H74Br2F2N12O6 — CID 160927309

IUPACN'-[[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenyl]methyl]-N,N'-dimethylethane-1,2-diamine;tert-butyl (2S)-2-[2-[[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenyl]methyl-methylamino]ethyl-methylcarbamoyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-(imidazole-1-carbonyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C(=O)n1ccnc1.CN(CCN(C)C(=O)[C@@H]1CCCN1C(=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/C28H35BrFN5O3.C18H20BrFN4.C13H19N3O3/c1-28(2,3)38-27(37)35-12-6-7-24(35)26(36)34(5)14-13-33(4)17-18-8-10-20(22(30)15-18)25-21-11-9-19(29)16-23(21)31-32-25;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;1-13(2,3)19-12(18)16-7-4-5-10(16)11(17)15-8-6-14-9-15/h8-11,15-16,24H,6-7,12-14,17H2,1-5H3,(H,31,32);3-6,9-10,21H,7-8,11H2,1-2H3,(H,22,23);6,8-10H,4-5,7H2,1-3H3/t24-;;10-/m0.0/s1
InChIKeySSURLGDQHZWHIJ-IZHWBFFQSA-N
MW1245.12 g/mol
LogP11.13
Rot. Bonds14

About N'-[[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenyl]methyl]-N,N'-dimethylethane-1,2-diamine;tert-butyl (2S)-2-[2-[[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenyl]methyl-methylamino]ethyl-methylcarbamoyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-(imidazole-1-carbonyl)pyrrolidine-1-carboxylate

N'-[[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenyl]methyl]-N,N'-dimethylethane-1,2-diamine;tert-butyl (2S)-2-[2-[[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenyl]methyl-methylamino]ethyl-methylcarbamoyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-(imidazole-1-carbonyl)pyrrolidine-1-carboxylate (PubChem CID 160927309) has the molecular formula C59H74Br2F2N12O6 and a molecular weight of 1245.12 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 (2S)-2-[2-[[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenyl]methyl-methylamino]ethyl-methylcarbamoyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-(imidazole-1-carbonyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound NameN'-[[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenyl]methyl]-N,N'-dimethylethane-1,2-diamine;tert-butyl (2S)-2-[2-[[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenyl]methyl-methylamino]ethyl-methylcarbamoyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-(imidazole-1-carbonyl)pyrrolidine-1-carboxylate
PubChem CID160927309
Molecular FormulaC59H74Br2F2N12O6
Molecular Weight1245.12 g/mol
Exact Mass1242.42
IUPAC NameN'-[[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenyl]methyl]-N,N'-dimethylethane-1,2-diamine;tert-butyl (2S)-2-[2-[[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenyl]methyl-methylamino]ethyl-methylcarbamoyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-(imidazole-1-carbonyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C(=O)n1ccnc1.CN(CCN(C)C(=O)[C@@H]1CCCN1C(=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/C28H35BrFN5O3.C18H20BrFN4.C13H19N3O3/c1-28(2,3)38-27(37)35-12-6-7-24(35)26(36)34(5)14-13-33(4)17-18-8-10-20(22(30)15-18)25-21-11-9-19(29)16-23(21)31-32-25;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;1-13(2,3)19-12(18)16-7-4-5-10(16)11(17)15-8-6-14-9-15/h8-11,15-16,24H,6-7,12-14,17H2,1-5H3,(H,31,32);3-6,9-10,21H,7-8,11H2,1-2H3,(H,22,23);6,8-10H,4-5,7H2,1-3H3/t24-;;10-/m0.0/s1
InChIKeySSURLGDQHZWHIJ-IZHWBFFQSA-N
XLogP11.13
TPSA190.15 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001245.12
LogP ≤ 511.13
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 (2S)-2-[2-[[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenyl]methyl-methylamino]ethyl-methylcarbamoyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-(imidazole-1-carbonyl)pyrrolidine-1-carboxylate with MolForge

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Related Compounds

3-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]-N-methylpropan-1-amine;tert-butyl (2S)-2-[3-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]propyl-methylcarbamoyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-(imidazole-1-carbonyl)pyrrolidine-1-carboxylate
CID 157352777
6-bromo-1H-indazol-3-amine;6-bromo-1-[1-[(2-methylpropan-2-yl)oxy]ethenyl]indazol-3-amine;tert-butyl 6-bromo-3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]indazole-1-carboxylate;tert-butyl (5R)-3,3-dimethyl-5-[5-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]indazol-5-yl]phenyl]-1H-imidazol-2-yl]-1,3-azasilolidine-1-carboxylate;tert-butyl (5R)-3,3-dimethyl-5-[5-[4-[3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]-1H-indazol-5-yl]phenyl]-1H-imidazol-2-yl]-1,3-azasilolidine-1-carboxylate;tert-butyl (5R)-3,3-dimethyl-5-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]-1,3-azasilolidine-1-carboxylate
CID 158248856
N'-[[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenyl]methyl]-N,N'-dimethylethane-1,2-diamine;tert-butyl 2-[2-[[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenyl]methyl-methylamino]ethyl-methylcarbamoyl]pyrrolidine-1-carboxylate;tert-butyl 2-(imidazole-1-carbonyl)pyrrolidine-1-carboxylate
CID 160927310
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
6-(azetidin-3-ylidenemethyl)-3,5-difluoro-2H-indazole;6-bromo-3,5-difluoro-2H-indazole;6-bromo-5-fluoro-1H-indazole;6-(cyclobutylidenemethyl)-3,5-difluoro-2H-indazole;[3-[(3,5-difluoro-2H-indazol-6-yl)methylidene]azetidin-1-yl]-(3-phenyl-3,4-dihydropyrazol-2-yl)methanone;imidazol-1-yl-(3-phenyl-3,4-dihydropyrazol-2-yl)methanone;methylidenecyclobutane
CID 161932930
tert-butyl (2S)-2-[4-(4-bromophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]-4-[4-[(2-phenylindol-1-yl)methyl]triazol-1-yl]pyrrolidine-1-carboxylate
CID 166344266

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 (2S)-2-[2-[[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenyl]methyl-methylamino]ethyl-methylcarbamoyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-(imidazole-1-carbonyl)pyrrolidine-1-carboxylate?
The IUPAC name of N'-[[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenyl]methyl]-N,N'-dimethylethane-1,2-diamine;tert-butyl (2S)-2-[2-[[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenyl]methyl-methylamino]ethyl-methylcarbamoyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-(imidazole-1-carbonyl)pyrrolidine-1-carboxylate (CID 160927309) is N'-[[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenyl]methyl]-N,N'-dimethylethane-1,2-diamine;tert-butyl (2S)-2-[2-[[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenyl]methyl-methylamino]ethyl-methylcarbamoyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-(imidazole-1-carbonyl)pyrrolidine-1-carboxylate.
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 (2S)-2-[2-[[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenyl]methyl-methylamino]ethyl-methylcarbamoyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-(imidazole-1-carbonyl)pyrrolidine-1-carboxylate?
The canonical SMILES for N'-[[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenyl]methyl]-N,N'-dimethylethane-1,2-diamine;tert-butyl (2S)-2-[2-[[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenyl]methyl-methylamino]ethyl-methylcarbamoyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-(imidazole-1-carbonyl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)n1ccnc1.CN(CCN(C)C(=O)[C@@H]1CCCN1C(=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 (2S)-2-[2-[[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenyl]methyl-methylamino]ethyl-methylcarbamoyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-(imidazole-1-carbonyl)pyrrolidine-1-carboxylate?
The InChIKey is SSURLGDQHZWHIJ-IZHWBFFQSA-N. The full InChI is InChI=1S/C28H35BrFN5O3.C18H20BrFN4.C13H19N3O3/c1-28(2,3)38-27(37)35-12-6-7-24(35)26(36)34(5)14-13-33(4)17-18-8-10-20(22(30)15-18)25-21-11-9-19(29)16-23(21)31-32-25;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;1-13(2,3)19-12(18)16-7-4-5-10(16)11(17)15-8-6-14-9-15/h8-11,15-16,24H,6-7,12-14,17H2,1-5H3,(H,31,32);3-6,9-10,21H,7-8,11H2,1-2H3,(H,22,23);6,8-10H,4-5,7H2,1-3H3/t24-;;10-/m0.0/s1.
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 (2S)-2-[2-[[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenyl]methyl-methylamino]ethyl-methylcarbamoyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-(imidazole-1-carbonyl)pyrrolidine-1-carboxylate?
N'-[[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenyl]methyl]-N,N'-dimethylethane-1,2-diamine;tert-butyl (2S)-2-[2-[[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenyl]methyl-methylamino]ethyl-methylcarbamoyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-(imidazole-1-carbonyl)pyrrolidine-1-carboxylate has a molecular weight of 1245.12 g/mol, XLogP of 11.13, 14 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 (2S)-2-[2-[[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenyl]methyl-methylamino]ethyl-methylcarbamoyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-(imidazole-1-carbonyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 160927309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).