6-bromo-4-fluoro-1-(oxan-2-yl)indazole;tert-butyl 3-[[6-bromo-1-(oxan-2-yl)indazol-4-yl]oxymethyl]-3-cyanoazetidine-1-carboxylate;tert-butyl 3-cyano-3-(hydroxymethyl)azetidine-1-carboxylate

C44H55Br2FN8O8 — CID 159012406

IUPAC6-bromo-4-fluoro-1-(oxan-2-yl)indazole;tert-butyl 3-[[6-bromo-1-(oxan-2-yl)indazol-4-yl]oxymethyl]-3-cyanoazetidine-1-carboxylate;tert-butyl 3-cyano-3-(hydroxymethyl)azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(C#N)(CO)C1.CC(C)(C)OC(=O)N1CC(C#N)(COc2cc(Br)cc3c2cnn3C2CCCCO2)C1.Fc1cc(Br)cc2c1cnn2C1CCCCO1
InChIInChI=1S/C22H27BrN4O4.C12H12BrFN2O.C10H16N2O3/c1-21(2,3)31-20(28)26-12-22(11-24,13-26)14-30-18-9-15(23)8-17-16(18)10-25-27(17)19-6-4-5-7-29-19;13-8-5-10(14)9-7-15-16(11(9)6-8)12-3-1-2-4-17-12;1-9(2,3)15-8(14)12-5-10(4-11,6-12)7-13/h8-10,19H,4-7,12-14H2,1-3H3;5-7,12H,1-4H2;13H,5-7H2,1-3H3
InChIKeyJSQUWWIYMXHIRU-UHFFFAOYSA-N
MW1002.78 g/mol
LogP9.01
Rot. Bonds6

About 6-bromo-4-fluoro-1-(oxan-2-yl)indazole;tert-butyl 3-[[6-bromo-1-(oxan-2-yl)indazol-4-yl]oxymethyl]-3-cyanoazetidine-1-carboxylate;tert-butyl 3-cyano-3-(hydroxymethyl)azetidine-1-carboxylate

6-bromo-4-fluoro-1-(oxan-2-yl)indazole;tert-butyl 3-[[6-bromo-1-(oxan-2-yl)indazol-4-yl]oxymethyl]-3-cyanoazetidine-1-carboxylate;tert-butyl 3-cyano-3-(hydroxymethyl)azetidine-1-carboxylate (PubChem CID 159012406) has the molecular formula C44H55Br2FN8O8 and a molecular weight of 1002.78 g/mol. Its IUPAC name is 6-bromo-4-fluoro-1-(oxan-2-yl)indazole;tert-butyl 3-[[6-bromo-1-(oxan-2-yl)indazol-4-yl]oxymethyl]-3-cyanoazetidine-1-carboxylate;tert-butyl 3-cyano-3-(hydroxymethyl)azetidine-1-carboxylate.

Molecular Properties

Compound Name6-bromo-4-fluoro-1-(oxan-2-yl)indazole;tert-butyl 3-[[6-bromo-1-(oxan-2-yl)indazol-4-yl]oxymethyl]-3-cyanoazetidine-1-carboxylate;tert-butyl 3-cyano-3-(hydroxymethyl)azetidine-1-carboxylate
PubChem CID159012406
Molecular FormulaC44H55Br2FN8O8
Molecular Weight1002.78 g/mol
Exact Mass1000.25
IUPAC Name6-bromo-4-fluoro-1-(oxan-2-yl)indazole;tert-butyl 3-[[6-bromo-1-(oxan-2-yl)indazol-4-yl]oxymethyl]-3-cyanoazetidine-1-carboxylate;tert-butyl 3-cyano-3-(hydroxymethyl)azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(C#N)(CO)C1.CC(C)(C)OC(=O)N1CC(C#N)(COc2cc(Br)cc3c2cnn3C2CCCCO2)C1.Fc1cc(Br)cc2c1cnn2C1CCCCO1
InChIInChI=1S/C22H27BrN4O4.C12H12BrFN2O.C10H16N2O3/c1-21(2,3)31-20(28)26-12-22(11-24,13-26)14-30-18-9-15(23)8-17-16(18)10-25-27(17)19-6-4-5-7-29-19;13-8-5-10(14)9-7-15-16(11(9)6-8)12-3-1-2-4-17-12;1-9(2,3)15-8(14)12-5-10(4-11,6-12)7-13/h8-10,19H,4-7,12-14H2,1-3H3;5-7,12H,1-4H2;13H,5-7H2,1-3H3
InChIKeyJSQUWWIYMXHIRU-UHFFFAOYSA-N
XLogP9.01
TPSA190.22 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds6
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001002.78
LogP ≤ 59.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Analyze 6-bromo-4-fluoro-1-(oxan-2-yl)indazole;tert-butyl 3-[[6-bromo-1-(oxan-2-yl)indazol-4-yl]oxymethyl]-3-cyanoazetidine-1-carboxylate;tert-butyl 3-cyano-3-(hydroxymethyl)azetidine-1-carboxylate with MolForge

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Related Compounds

Tert-butyl 3-[[6-bromo-1-(oxan-2-yl)indazol-4-yl]oxymethyl]azetidine-1-carboxylate
CID 137459576
Tert-butyl 4-[6-bromo-1-(oxan-2-yl)indazol-4-yl]oxy-4-methylpiperidine-1-carboxylate
CID 137459581
Tert-butyl 3-[2-[6-bromo-1-(oxan-2-yl)indazol-4-yl]oxypropan-2-yl]azetidine-1-carboxylate
CID 137459594
(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
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 3-[[6-bromo-1-(oxan-2-yl)indazol-4-yl]oxymethyl]-3-cyanoazetidine-1-carboxylate
CID 140959023
Tert-butyl 3-[[6-bromo-1-(oxan-2-yl)indazol-4-yl]oxymethyl]azetidine-1-carboxylate;tert-butyl 3-[[6-(3-fluoro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxymethyl]azetidine-1-carboxylate;(3-fluoro-4-hydroxyphenyl)boronic acid
CID 157197780
Tert-butyl 3-[[6-bromo-1-(oxan-2-yl)indazol-4-yl]oxymethyl]-3-cyanoazetidine-1-carboxylate;tert-butyl 3-cyano-3-[[6-(3-fluoro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxymethyl]azetidine-1-carboxylate;(3-fluoro-4-hydroxyphenyl)boronic acid
CID 157918685
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
6-Bromo-4-fluoro-1-(oxan-2-yl)indazole;tert-butyl 3-[2-[6-bromo-1-(oxan-2-yl)indazol-4-yl]oxypropan-2-yl]azetidine-1-carboxylate;tert-butyl 3-(2-hydroxypropan-2-yl)azetidine-1-carboxylate
CID 159418604

Frequently Asked Questions

What is the IUPAC name of 6-bromo-4-fluoro-1-(oxan-2-yl)indazole;tert-butyl 3-[[6-bromo-1-(oxan-2-yl)indazol-4-yl]oxymethyl]-3-cyanoazetidine-1-carboxylate;tert-butyl 3-cyano-3-(hydroxymethyl)azetidine-1-carboxylate?
The IUPAC name of 6-bromo-4-fluoro-1-(oxan-2-yl)indazole;tert-butyl 3-[[6-bromo-1-(oxan-2-yl)indazol-4-yl]oxymethyl]-3-cyanoazetidine-1-carboxylate;tert-butyl 3-cyano-3-(hydroxymethyl)azetidine-1-carboxylate (CID 159012406) is 6-bromo-4-fluoro-1-(oxan-2-yl)indazole;tert-butyl 3-[[6-bromo-1-(oxan-2-yl)indazol-4-yl]oxymethyl]-3-cyanoazetidine-1-carboxylate;tert-butyl 3-cyano-3-(hydroxymethyl)azetidine-1-carboxylate.
What is the SMILES notation for 6-bromo-4-fluoro-1-(oxan-2-yl)indazole;tert-butyl 3-[[6-bromo-1-(oxan-2-yl)indazol-4-yl]oxymethyl]-3-cyanoazetidine-1-carboxylate;tert-butyl 3-cyano-3-(hydroxymethyl)azetidine-1-carboxylate?
The canonical SMILES for 6-bromo-4-fluoro-1-(oxan-2-yl)indazole;tert-butyl 3-[[6-bromo-1-(oxan-2-yl)indazol-4-yl]oxymethyl]-3-cyanoazetidine-1-carboxylate;tert-butyl 3-cyano-3-(hydroxymethyl)azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(C#N)(CO)C1.CC(C)(C)OC(=O)N1CC(C#N)(COc2cc(Br)cc3c2cnn3C2CCCCO2)C1.Fc1cc(Br)cc2c1cnn2C1CCCCO1.
What is the InChIKey of 6-bromo-4-fluoro-1-(oxan-2-yl)indazole;tert-butyl 3-[[6-bromo-1-(oxan-2-yl)indazol-4-yl]oxymethyl]-3-cyanoazetidine-1-carboxylate;tert-butyl 3-cyano-3-(hydroxymethyl)azetidine-1-carboxylate?
The InChIKey is JSQUWWIYMXHIRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27BrN4O4.C12H12BrFN2O.C10H16N2O3/c1-21(2,3)31-20(28)26-12-22(11-24,13-26)14-30-18-9-15(23)8-17-16(18)10-25-27(17)19-6-4-5-7-29-19;13-8-5-10(14)9-7-15-16(11(9)6-8)12-3-1-2-4-17-12;1-9(2,3)15-8(14)12-5-10(4-11,6-12)7-13/h8-10,19H,4-7,12-14H2,1-3H3;5-7,12H,1-4H2;13H,5-7H2,1-3H3.
What are the key properties of 6-bromo-4-fluoro-1-(oxan-2-yl)indazole;tert-butyl 3-[[6-bromo-1-(oxan-2-yl)indazol-4-yl]oxymethyl]-3-cyanoazetidine-1-carboxylate;tert-butyl 3-cyano-3-(hydroxymethyl)azetidine-1-carboxylate?
6-bromo-4-fluoro-1-(oxan-2-yl)indazole;tert-butyl 3-[[6-bromo-1-(oxan-2-yl)indazol-4-yl]oxymethyl]-3-cyanoazetidine-1-carboxylate;tert-butyl 3-cyano-3-(hydroxymethyl)azetidine-1-carboxylate has a molecular weight of 1002.78 g/mol, XLogP of 9.01, 6 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-4-fluoro-1-(oxan-2-yl)indazole;tert-butyl 3-[[6-bromo-1-(oxan-2-yl)indazol-4-yl]oxymethyl]-3-cyanoazetidine-1-carboxylate;tert-butyl 3-cyano-3-(hydroxymethyl)azetidine-1-carboxylate is sourced from PubChem (CID 159012406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).