6-bromo-4-fluoro-1-(oxan-2-yl)indazole;tert-butyl (3S)-3-[6-bromo-1-(oxan-2-yl)indazol-4-yl]oxypyrrolidine-1-carboxylate;tert-butyl (3S)-3-hydroxypyrrolidine-1-carboxylate

C42H57Br2FN6O8 — CID 158271551

IUPAC6-bromo-4-fluoro-1-(oxan-2-yl)indazole;tert-butyl (3S)-3-[6-bromo-1-(oxan-2-yl)indazol-4-yl]oxypyrrolidine-1-carboxylate;tert-butyl (3S)-3-hydroxypyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](O)C1.CC(C)(C)OC(=O)N1CC[C@H](Oc2cc(Br)cc3c2cnn3C2CCCCO2)C1.Fc1cc(Br)cc2c1cnn2C1CCCCO1
InChIInChI=1S/C21H28BrN3O4.C12H12BrFN2O.C9H17NO3/c1-21(2,3)29-20(26)24-8-7-15(13-24)28-18-11-14(22)10-17-16(18)12-23-25(17)19-6-4-5-9-27-19;13-8-5-10(14)9-7-15-16(11(9)6-8)12-3-1-2-4-17-12;1-9(2,3)13-8(12)10-5-4-7(11)6-10/h10-12,15,19H,4-9,13H2,1-3H3;5-7,12H,1-4H2;7,11H,4-6H2,1-3H3/t15-,19?;;7-/m0.0/s1
InChIKeyGJCAJCFYEVSGEN-ILVWDMMZSA-N
MW952.76 g/mol
LogP9.51
Rot. Bonds4

About 6-bromo-4-fluoro-1-(oxan-2-yl)indazole;tert-butyl (3S)-3-[6-bromo-1-(oxan-2-yl)indazol-4-yl]oxypyrrolidine-1-carboxylate;tert-butyl (3S)-3-hydroxypyrrolidine-1-carboxylate

6-bromo-4-fluoro-1-(oxan-2-yl)indazole;tert-butyl (3S)-3-[6-bromo-1-(oxan-2-yl)indazol-4-yl]oxypyrrolidine-1-carboxylate;tert-butyl (3S)-3-hydroxypyrrolidine-1-carboxylate (PubChem CID 158271551) has the molecular formula C42H57Br2FN6O8 and a molecular weight of 952.76 g/mol. Its IUPAC name is 6-bromo-4-fluoro-1-(oxan-2-yl)indazole;tert-butyl (3S)-3-[6-bromo-1-(oxan-2-yl)indazol-4-yl]oxypyrrolidine-1-carboxylate;tert-butyl (3S)-3-hydroxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Name6-bromo-4-fluoro-1-(oxan-2-yl)indazole;tert-butyl (3S)-3-[6-bromo-1-(oxan-2-yl)indazol-4-yl]oxypyrrolidine-1-carboxylate;tert-butyl (3S)-3-hydroxypyrrolidine-1-carboxylate
PubChem CID158271551
Molecular FormulaC42H57Br2FN6O8
Molecular Weight952.76 g/mol
Exact Mass950.26
IUPAC Name6-bromo-4-fluoro-1-(oxan-2-yl)indazole;tert-butyl (3S)-3-[6-bromo-1-(oxan-2-yl)indazol-4-yl]oxypyrrolidine-1-carboxylate;tert-butyl (3S)-3-hydroxypyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](O)C1.CC(C)(C)OC(=O)N1CC[C@H](Oc2cc(Br)cc3c2cnn3C2CCCCO2)C1.Fc1cc(Br)cc2c1cnn2C1CCCCO1
InChIInChI=1S/C21H28BrN3O4.C12H12BrFN2O.C9H17NO3/c1-21(2,3)29-20(26)24-8-7-15(13-24)28-18-11-14(22)10-17-16(18)12-23-25(17)19-6-4-5-9-27-19;13-8-5-10(14)9-7-15-16(11(9)6-8)12-3-1-2-4-17-12;1-9(2,3)13-8(12)10-5-4-7(11)6-10/h10-12,15,19H,4-9,13H2,1-3H3;5-7,12H,1-4H2;7,11H,4-6H2,1-3H3/t15-,19?;;7-/m0.0/s1
InChIKeyGJCAJCFYEVSGEN-ILVWDMMZSA-N
XLogP9.51
TPSA142.64 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500952.76
LogP ≤ 59.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze 6-bromo-4-fluoro-1-(oxan-2-yl)indazole;tert-butyl (3S)-3-[6-bromo-1-(oxan-2-yl)indazol-4-yl]oxypyrrolidine-1-carboxylate;tert-butyl (3S)-3-hydroxypyrrolidine-1-carboxylate with MolForge

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Related Compounds

Tert-butyl 4-[6-bromo-1-(oxan-2-yl)indazol-4-yl]oxy-4-methylpiperidine-1-carboxylate
CID 137459581
(3S)-3-[6-bromo-3-methyl-1-(oxan-2-yl)indazol-4-yl]oxypyrrolidine-1-carboxylic acid
CID 137459611
(3S)-3-[6-bromo-1-(oxan-2-yl)indazol-4-yl]oxypyrrolidine-1-carboxylic acid
CID 137459653
(3S)-3-[[6-bromo-1-(oxan-2-yl)indazol-4-yl]oxymethyl]pyrrolidine-1-carboxylic acid
CID 137459667
3-[6-Bromo-3-methyl-1-(oxan-2-yl)indazol-4-yl]oxypyrrolidine-1-carboxylic acid
CID 137463728
tert-butyl (3S)-3-[[6-bromo-1-(oxan-2-yl)indazol-4-yl]oxymethyl]pyrrolidine-1-carboxylate
CID 137471097
tert-butyl (3S)-3-[6-bromo-1-(oxan-2-yl)indazol-4-yl]oxypyrrolidine-1-carboxylate
CID 137471157
tert-butyl (3S)-3-[6-bromo-3-methyl-1-(oxan-2-yl)indazol-4-yl]oxypyrrolidine-1-carboxylate
CID 140959039
(4R)-4-[(1R)-1-(6-bromo-2,3-dimethylindazol-4-yl)oxyethyl]-1-[(1S)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one;6-bromo-4-fluoro-2,3-dimethylindazole;(4R)-4-[(1R)-1-hydroxyethyl]-1-[(1S)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one
CID 157869661
tert-butyl (3S)-3-[[6-bromo-1-(oxan-2-yl)indazol-4-yl]oxymethyl]pyrrolidine-1-carboxylate;tert-butyl (3S)-3-[[6-(4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxymethyl]pyrrolidine-1-carboxylate;(4-hydroxyphenyl)boronic acid
CID 158216840
6-bromo-2-methylindazol-4-ol;(4R)-4-[(1R)-1-(6-bromo-2-methylindazol-4-yl)oxyethyl]-1-[(1S)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one;(4R)-4-[(1S)-1-hydroxyethyl]-1-[(1S)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one
CID 158617217
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

Frequently Asked Questions

What is the IUPAC name of 6-bromo-4-fluoro-1-(oxan-2-yl)indazole;tert-butyl (3S)-3-[6-bromo-1-(oxan-2-yl)indazol-4-yl]oxypyrrolidine-1-carboxylate;tert-butyl (3S)-3-hydroxypyrrolidine-1-carboxylate?
The IUPAC name of 6-bromo-4-fluoro-1-(oxan-2-yl)indazole;tert-butyl (3S)-3-[6-bromo-1-(oxan-2-yl)indazol-4-yl]oxypyrrolidine-1-carboxylate;tert-butyl (3S)-3-hydroxypyrrolidine-1-carboxylate (CID 158271551) is 6-bromo-4-fluoro-1-(oxan-2-yl)indazole;tert-butyl (3S)-3-[6-bromo-1-(oxan-2-yl)indazol-4-yl]oxypyrrolidine-1-carboxylate;tert-butyl (3S)-3-hydroxypyrrolidine-1-carboxylate.
What is the SMILES notation for 6-bromo-4-fluoro-1-(oxan-2-yl)indazole;tert-butyl (3S)-3-[6-bromo-1-(oxan-2-yl)indazol-4-yl]oxypyrrolidine-1-carboxylate;tert-butyl (3S)-3-hydroxypyrrolidine-1-carboxylate?
The canonical SMILES for 6-bromo-4-fluoro-1-(oxan-2-yl)indazole;tert-butyl (3S)-3-[6-bromo-1-(oxan-2-yl)indazol-4-yl]oxypyrrolidine-1-carboxylate;tert-butyl (3S)-3-hydroxypyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@H](O)C1.CC(C)(C)OC(=O)N1CC[C@H](Oc2cc(Br)cc3c2cnn3C2CCCCO2)C1.Fc1cc(Br)cc2c1cnn2C1CCCCO1.
What is the InChIKey of 6-bromo-4-fluoro-1-(oxan-2-yl)indazole;tert-butyl (3S)-3-[6-bromo-1-(oxan-2-yl)indazol-4-yl]oxypyrrolidine-1-carboxylate;tert-butyl (3S)-3-hydroxypyrrolidine-1-carboxylate?
The InChIKey is GJCAJCFYEVSGEN-ILVWDMMZSA-N. The full InChI is InChI=1S/C21H28BrN3O4.C12H12BrFN2O.C9H17NO3/c1-21(2,3)29-20(26)24-8-7-15(13-24)28-18-11-14(22)10-17-16(18)12-23-25(17)19-6-4-5-9-27-19;13-8-5-10(14)9-7-15-16(11(9)6-8)12-3-1-2-4-17-12;1-9(2,3)13-8(12)10-5-4-7(11)6-10/h10-12,15,19H,4-9,13H2,1-3H3;5-7,12H,1-4H2;7,11H,4-6H2,1-3H3/t15-,19?;;7-/m0.0/s1.
What are the key properties of 6-bromo-4-fluoro-1-(oxan-2-yl)indazole;tert-butyl (3S)-3-[6-bromo-1-(oxan-2-yl)indazol-4-yl]oxypyrrolidine-1-carboxylate;tert-butyl (3S)-3-hydroxypyrrolidine-1-carboxylate?
6-bromo-4-fluoro-1-(oxan-2-yl)indazole;tert-butyl (3S)-3-[6-bromo-1-(oxan-2-yl)indazol-4-yl]oxypyrrolidine-1-carboxylate;tert-butyl (3S)-3-hydroxypyrrolidine-1-carboxylate has a molecular weight of 952.76 g/mol, XLogP of 9.51, 4 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-4-fluoro-1-(oxan-2-yl)indazole;tert-butyl (3S)-3-[6-bromo-1-(oxan-2-yl)indazol-4-yl]oxypyrrolidine-1-carboxylate;tert-butyl (3S)-3-hydroxypyrrolidine-1-carboxylate is sourced from PubChem (CID 158271551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).