(3S)-3-[6-bromo-1-(oxan-2-yl)indazol-4-yl]oxypyrrolidine-1-carboxylic acid

C17H20BrN3O4 — CID 137459653

IUPAC(3S)-3-[6-bromo-1-(oxan-2-yl)indazol-4-yl]oxypyrrolidine-1-carboxylic acid
SMILESO=C(O)N1CC[C@H](Oc2cc(Br)cc3c2cnn3C2CCCCO2)C1
InChIInChI=1S/C17H20BrN3O4/c18-11-7-14-13(9-19-21(14)16-3-1-2-6-24-16)15(8-11)25-12-4-5-20(10-12)17(22)23/h7-9,12,16H,1-6,10H2,(H,22,23)/t12-,16?/m0/s1
InChIKeyJYNPLSFRCACVJD-HKALDPMFSA-N
MW410.27 g/mol
LogP3.63
Rot. Bonds3

About (3S)-3-[6-bromo-1-(oxan-2-yl)indazol-4-yl]oxypyrrolidine-1-carboxylic acid

(3S)-3-[6-bromo-1-(oxan-2-yl)indazol-4-yl]oxypyrrolidine-1-carboxylic acid (PubChem CID 137459653) has the molecular formula C17H20BrN3O4 and a molecular weight of 410.27 g/mol. Its IUPAC name is (3S)-3-[6-bromo-1-(oxan-2-yl)indazol-4-yl]oxypyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(3S)-3-[6-bromo-1-(oxan-2-yl)indazol-4-yl]oxypyrrolidine-1-carboxylic acid
PubChem CID137459653
Molecular FormulaC17H20BrN3O4
Molecular Weight410.27 g/mol
Exact Mass409.06
IUPAC Name(3S)-3-[6-bromo-1-(oxan-2-yl)indazol-4-yl]oxypyrrolidine-1-carboxylic acid
SMILESO=C(O)N1CC[C@H](Oc2cc(Br)cc3c2cnn3C2CCCCO2)C1
InChIInChI=1S/C17H20BrN3O4/c18-11-7-14-13(9-19-21(14)16-3-1-2-6-24-16)15(8-11)25-12-4-5-20(10-12)17(22)23/h7-9,12,16H,1-6,10H2,(H,22,23)/t12-,16?/m0/s1
InChIKeyJYNPLSFRCACVJD-HKALDPMFSA-N
XLogP3.63
TPSA76.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.27
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Tert-butyl 2-[3-[4-(6-bromo-1-methylindazol-3-yl)-3-fluorophenoxy]propoxymethyl]pyrrolidine-1-carboxylate
CID 138734228
tert-butyl (2S)-2-[3-[4-(6-bromo-1-methylindazol-3-yl)-3-fluorophenoxy]propoxymethyl]pyrrolidine-1-carboxylate
CID 138734229
tert-butyl (2R)-2-[3-[4-(6-bromo-1-methylindazol-3-yl)-3-fluorophenoxy]propoxymethyl]pyrrolidine-1-carboxylate
CID 138734271
5-(3-Bromo-5-fluorophenyl)-3-[3-[1-(oxan-2-yl)indazol-5-yl]oxypropyl]-1,3-oxazolidin-2-one
CID 166836123
(4S)-3,3-difluoro-4-[1-(2,2,2-trifluoroethyl)indazol-6-yl]oxypyrrolidine-1-carboxylic acid
CID 175388750
3,3-Difluoro-4-[1-(2,2,2-trifluoroethyl)indazol-6-yl]oxypyrrolidine-1-carboxylic acid
CID 175388751
Tert-butyl 6-bromo-4-methoxy-1h-indazole-1-carboxylate
CID 59615298
Ethyl 6-bromo-4-carbamoyloxyindazole-1-carboxylate
CID 69190074
4-bromo-6-methoxy-1-(tetrahydro-2H-pyran-2-yl)-1H-indazole
CID 71272652
Tert-butyl 4-[(5-bromo-4-ethoxyindazol-2-yl)methyl]piperidine-1-carboxylate
CID 89601935
Tert-butyl 4-(5-bromo-4-butoxyindazol-1-yl)piperidine-1-carboxylate
CID 89856386
Tert-butyl 4-(5-bromo-4-phenylmethoxyindazol-1-yl)piperidine-1-carboxylate
CID 90107938

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[6-bromo-1-(oxan-2-yl)indazol-4-yl]oxypyrrolidine-1-carboxylic acid?
The IUPAC name of (3S)-3-[6-bromo-1-(oxan-2-yl)indazol-4-yl]oxypyrrolidine-1-carboxylic acid (CID 137459653) is (3S)-3-[6-bromo-1-(oxan-2-yl)indazol-4-yl]oxypyrrolidine-1-carboxylic acid.
What is the SMILES notation for (3S)-3-[6-bromo-1-(oxan-2-yl)indazol-4-yl]oxypyrrolidine-1-carboxylic acid?
The canonical SMILES for (3S)-3-[6-bromo-1-(oxan-2-yl)indazol-4-yl]oxypyrrolidine-1-carboxylic acid is O=C(O)N1CC[C@H](Oc2cc(Br)cc3c2cnn3C2CCCCO2)C1.
What is the InChIKey of (3S)-3-[6-bromo-1-(oxan-2-yl)indazol-4-yl]oxypyrrolidine-1-carboxylic acid?
The InChIKey is JYNPLSFRCACVJD-HKALDPMFSA-N. The full InChI is InChI=1S/C17H20BrN3O4/c18-11-7-14-13(9-19-21(14)16-3-1-2-6-24-16)15(8-11)25-12-4-5-20(10-12)17(22)23/h7-9,12,16H,1-6,10H2,(H,22,23)/t12-,16?/m0/s1.
What are the key properties of (3S)-3-[6-bromo-1-(oxan-2-yl)indazol-4-yl]oxypyrrolidine-1-carboxylic acid?
(3S)-3-[6-bromo-1-(oxan-2-yl)indazol-4-yl]oxypyrrolidine-1-carboxylic acid has a molecular weight of 410.27 g/mol, XLogP of 3.63, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[6-bromo-1-(oxan-2-yl)indazol-4-yl]oxypyrrolidine-1-carboxylic acid is sourced from PubChem (CID 137459653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).