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

C57H68Br2F2N10O8 — CID 157352777

IUPAC3-[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
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C(=O)n1ccnc1.CN(CCCOc1ccc(-c2n[nH]c3cc(Br)ccc23)c(F)c1)C(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C.CNCCCOc1ccc(-c2n[nH]c3cc(Br)ccc23)c(F)c1
InChIInChI=1S/C27H32BrFN4O4.C17H17BrFN3O.C13H19N3O3/c1-27(2,3)37-26(35)33-13-5-7-23(33)25(34)32(4)12-6-14-36-18-9-11-19(21(29)16-18)24-20-10-8-17(28)15-22(20)30-31-24;1-20-7-2-8-23-12-4-6-13(15(19)10-12)17-14-5-3-11(18)9-16(14)21-22-17;1-13(2,3)19-12(18)16-7-4-5-10(16)11(17)15-8-6-14-9-15/h8-11,15-16,23H,5-7,12-14H2,1-4H3,(H,30,31);3-6,9-10,20H,2,7-8H2,1H3,(H,21,22);6,8-10H,4-5,7H2,1-3H3/t23-;;10-/m0.0/s1
InChIKeyBHSPGDYIILFFRT-NOCCSPMTSA-N
MW1219.04 g/mol
LogP11.80
Rot. Bonds14

About 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

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 (PubChem CID 157352777) has the molecular formula C57H68Br2F2N10O8 and a molecular weight of 1219.04 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID157352777
Molecular FormulaC57H68Br2F2N10O8
Molecular Weight1219.04 g/mol
Exact Mass1216.36
IUPAC Name3-[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
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C(=O)n1ccnc1.CN(CCCOc1ccc(-c2n[nH]c3cc(Br)ccc23)c(F)c1)C(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C.CNCCCOc1ccc(-c2n[nH]c3cc(Br)ccc23)c(F)c1
InChIInChI=1S/C27H32BrFN4O4.C17H17BrFN3O.C13H19N3O3/c1-27(2,3)37-26(35)33-13-5-7-23(33)25(34)32(4)12-6-14-36-18-9-11-19(21(29)16-18)24-20-10-8-17(28)15-22(20)30-31-24;1-20-7-2-8-23-12-4-6-13(15(19)10-12)17-14-5-3-11(18)9-16(14)21-22-17;1-13(2,3)19-12(18)16-7-4-5-10(16)11(17)15-8-6-14-9-15/h8-11,15-16,23H,5-7,12-14H2,1-4H3,(H,30,31);3-6,9-10,20H,2,7-8H2,1H3,(H,21,22);6,8-10H,4-5,7H2,1-3H3/t23-;;10-/m0.0/s1
InChIKeyBHSPGDYIILFFRT-NOCCSPMTSA-N
XLogP11.80
TPSA202.13 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001219.04
LogP ≤ 511.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

(2S)-N-[3-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]propyl]-N-methylpyrrolidine-2-carboxamide;tert-butyl (2S)-2-[3-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]propyl-methylcarbamoyl]pyrrolidine-1-carboxylate
CID 157379209
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
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
3-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]-N-methylpropan-1-amine;tert-butyl N-[2-[3-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]propyl-methylamino]-2-oxoethyl]-N-methylcarbamate;tert-butyl N-(2-imidazol-1-yl-2-oxoethyl)-N-methylcarbamate
CID 161739462

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)n1ccnc1.CN(CCCOc1ccc(-c2n[nH]c3cc(Br)ccc23)c(F)c1)C(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C.CNCCCOc1ccc(-c2n[nH]c3cc(Br)ccc23)c(F)c1.
What is the InChIKey of 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?
The InChIKey is BHSPGDYIILFFRT-NOCCSPMTSA-N. The full InChI is InChI=1S/C27H32BrFN4O4.C17H17BrFN3O.C13H19N3O3/c1-27(2,3)37-26(35)33-13-5-7-23(33)25(34)32(4)12-6-14-36-18-9-11-19(21(29)16-18)24-20-10-8-17(28)15-22(20)30-31-24;1-20-7-2-8-23-12-4-6-13(15(19)10-12)17-14-5-3-11(18)9-16(14)21-22-17;1-13(2,3)19-12(18)16-7-4-5-10(16)11(17)15-8-6-14-9-15/h8-11,15-16,23H,5-7,12-14H2,1-4H3,(H,30,31);3-6,9-10,20H,2,7-8H2,1H3,(H,21,22);6,8-10H,4-5,7H2,1-3H3/t23-;;10-/m0.0/s1.
What are the key properties of 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?
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 has a molecular weight of 1219.04 g/mol, XLogP of 11.80, 14 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 157352777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).