6-bromo-3-[2-fluoro-4-[3-[[(2S)-pyrrolidin-2-yl]methoxy]propoxy]phenyl]-1-methylindazole;tert-butyl (2S)-2-[3-[4-(6-bromo-1-methylindazol-3-yl)-3-fluorophenoxy]propoxymethyl]pyrrolidine-1-carboxylate

C49H58Br2F2N6O6 — CID 158685653

IUPAC6-bromo-3-[2-fluoro-4-[3-[[(2S)-pyrrolidin-2-yl]methoxy]propoxy]phenyl]-1-methylindazole;tert-butyl (2S)-2-[3-[4-(6-bromo-1-methylindazol-3-yl)-3-fluorophenoxy]propoxymethyl]pyrrolidine-1-carboxylate
SMILESCn1nc(-c2ccc(OCCCOC[C@@H]3CCCN3)cc2F)c2ccc(Br)cc21.Cn1nc(-c2ccc(OCCCOC[C@@H]3CCCN3C(=O)OC(C)(C)C)cc2F)c2ccc(Br)cc21
InChIInChI=1S/C27H33BrFN3O4.C22H25BrFN3O2/c1-27(2,3)36-26(33)32-12-5-7-19(32)17-34-13-6-14-35-20-9-11-21(23(29)16-20)25-22-10-8-18(28)15-24(22)31(4)30-25;1-27-21-12-15(23)5-7-19(21)22(26-27)18-8-6-17(13-20(18)24)29-11-3-10-28-14-16-4-2-9-25-16/h8-11,15-16,19H,5-7,12-14,17H2,1-4H3;5-8,12-13,16,25H,2-4,9-11,14H2,1H3/t19-;16-/m00/s1
InChIKeyIFRWAYAFUCBOSK-NFHJCDCDSA-N
MW1024.84 g/mol
LogP11.01
Rot. Bonds16

About 6-bromo-3-[2-fluoro-4-[3-[[(2S)-pyrrolidin-2-yl]methoxy]propoxy]phenyl]-1-methylindazole;tert-butyl (2S)-2-[3-[4-(6-bromo-1-methylindazol-3-yl)-3-fluorophenoxy]propoxymethyl]pyrrolidine-1-carboxylate

6-bromo-3-[2-fluoro-4-[3-[[(2S)-pyrrolidin-2-yl]methoxy]propoxy]phenyl]-1-methylindazole;tert-butyl (2S)-2-[3-[4-(6-bromo-1-methylindazol-3-yl)-3-fluorophenoxy]propoxymethyl]pyrrolidine-1-carboxylate (PubChem CID 158685653) has the molecular formula C49H58Br2F2N6O6 and a molecular weight of 1024.84 g/mol. Its IUPAC name is 6-bromo-3-[2-fluoro-4-[3-[[(2S)-pyrrolidin-2-yl]methoxy]propoxy]phenyl]-1-methylindazole;tert-butyl (2S)-2-[3-[4-(6-bromo-1-methylindazol-3-yl)-3-fluorophenoxy]propoxymethyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Name6-bromo-3-[2-fluoro-4-[3-[[(2S)-pyrrolidin-2-yl]methoxy]propoxy]phenyl]-1-methylindazole;tert-butyl (2S)-2-[3-[4-(6-bromo-1-methylindazol-3-yl)-3-fluorophenoxy]propoxymethyl]pyrrolidine-1-carboxylate
PubChem CID158685653
Molecular FormulaC49H58Br2F2N6O6
Molecular Weight1024.84 g/mol
Exact Mass1022.28
IUPAC Name6-bromo-3-[2-fluoro-4-[3-[[(2S)-pyrrolidin-2-yl]methoxy]propoxy]phenyl]-1-methylindazole;tert-butyl (2S)-2-[3-[4-(6-bromo-1-methylindazol-3-yl)-3-fluorophenoxy]propoxymethyl]pyrrolidine-1-carboxylate
SMILESCn1nc(-c2ccc(OCCCOC[C@@H]3CCCN3)cc2F)c2ccc(Br)cc21.Cn1nc(-c2ccc(OCCCOC[C@@H]3CCCN3C(=O)OC(C)(C)C)cc2F)c2ccc(Br)cc21
InChIInChI=1S/C27H33BrFN3O4.C22H25BrFN3O2/c1-27(2,3)36-26(33)32-12-5-7-19(32)17-34-13-6-14-35-20-9-11-21(23(29)16-20)25-22-10-8-18(28)15-24(22)31(4)30-25;1-27-21-12-15(23)5-7-19(21)22(26-27)18-8-6-17(13-20(18)24)29-11-3-10-28-14-16-4-2-9-25-16/h8-11,15-16,19H,5-7,12-14,17H2,1-4H3;5-8,12-13,16,25H,2-4,9-11,14H2,1H3/t19-;16-/m00/s1
InChIKeyIFRWAYAFUCBOSK-NFHJCDCDSA-N
XLogP11.01
TPSA114.13 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001024.84
LogP ≤ 511.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 6-bromo-3-[2-fluoro-4-[3-[[(2S)-pyrrolidin-2-yl]methoxy]propoxy]phenyl]-1-methylindazole;tert-butyl (2S)-2-[3-[4-(6-bromo-1-methylindazol-3-yl)-3-fluorophenoxy]propoxymethyl]pyrrolidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-[2-fluoro-4-[3-[[(2S)-pyrrolidin-2-yl]methoxy]propoxy]phenyl]-1-methylindazole;tert-butyl (2S)-2-[3-[4-(6-bromo-1-methylindazol-3-yl)-3-fluorophenoxy]propoxymethyl]pyrrolidine-1-carboxylate?
The IUPAC name of 6-bromo-3-[2-fluoro-4-[3-[[(2S)-pyrrolidin-2-yl]methoxy]propoxy]phenyl]-1-methylindazole;tert-butyl (2S)-2-[3-[4-(6-bromo-1-methylindazol-3-yl)-3-fluorophenoxy]propoxymethyl]pyrrolidine-1-carboxylate (CID 158685653) is 6-bromo-3-[2-fluoro-4-[3-[[(2S)-pyrrolidin-2-yl]methoxy]propoxy]phenyl]-1-methylindazole;tert-butyl (2S)-2-[3-[4-(6-bromo-1-methylindazol-3-yl)-3-fluorophenoxy]propoxymethyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for 6-bromo-3-[2-fluoro-4-[3-[[(2S)-pyrrolidin-2-yl]methoxy]propoxy]phenyl]-1-methylindazole;tert-butyl (2S)-2-[3-[4-(6-bromo-1-methylindazol-3-yl)-3-fluorophenoxy]propoxymethyl]pyrrolidine-1-carboxylate?
The canonical SMILES for 6-bromo-3-[2-fluoro-4-[3-[[(2S)-pyrrolidin-2-yl]methoxy]propoxy]phenyl]-1-methylindazole;tert-butyl (2S)-2-[3-[4-(6-bromo-1-methylindazol-3-yl)-3-fluorophenoxy]propoxymethyl]pyrrolidine-1-carboxylate is Cn1nc(-c2ccc(OCCCOC[C@@H]3CCCN3)cc2F)c2ccc(Br)cc21.Cn1nc(-c2ccc(OCCCOC[C@@H]3CCCN3C(=O)OC(C)(C)C)cc2F)c2ccc(Br)cc21.
What is the InChIKey of 6-bromo-3-[2-fluoro-4-[3-[[(2S)-pyrrolidin-2-yl]methoxy]propoxy]phenyl]-1-methylindazole;tert-butyl (2S)-2-[3-[4-(6-bromo-1-methylindazol-3-yl)-3-fluorophenoxy]propoxymethyl]pyrrolidine-1-carboxylate?
The InChIKey is IFRWAYAFUCBOSK-NFHJCDCDSA-N. The full InChI is InChI=1S/C27H33BrFN3O4.C22H25BrFN3O2/c1-27(2,3)36-26(33)32-12-5-7-19(32)17-34-13-6-14-35-20-9-11-21(23(29)16-20)25-22-10-8-18(28)15-24(22)31(4)30-25;1-27-21-12-15(23)5-7-19(21)22(26-27)18-8-6-17(13-20(18)24)29-11-3-10-28-14-16-4-2-9-25-16/h8-11,15-16,19H,5-7,12-14,17H2,1-4H3;5-8,12-13,16,25H,2-4,9-11,14H2,1H3/t19-;16-/m00/s1.
What are the key properties of 6-bromo-3-[2-fluoro-4-[3-[[(2S)-pyrrolidin-2-yl]methoxy]propoxy]phenyl]-1-methylindazole;tert-butyl (2S)-2-[3-[4-(6-bromo-1-methylindazol-3-yl)-3-fluorophenoxy]propoxymethyl]pyrrolidine-1-carboxylate?
6-bromo-3-[2-fluoro-4-[3-[[(2S)-pyrrolidin-2-yl]methoxy]propoxy]phenyl]-1-methylindazole;tert-butyl (2S)-2-[3-[4-(6-bromo-1-methylindazol-3-yl)-3-fluorophenoxy]propoxymethyl]pyrrolidine-1-carboxylate has a molecular weight of 1024.84 g/mol, XLogP of 11.01, 16 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-[2-fluoro-4-[3-[[(2S)-pyrrolidin-2-yl]methoxy]propoxy]phenyl]-1-methylindazole;tert-butyl (2S)-2-[3-[4-(6-bromo-1-methylindazol-3-yl)-3-fluorophenoxy]propoxymethyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 158685653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).