(3R)-3-[6-[5-bromo-1-(oxan-2-yl)indazol-3-yl]pyrazin-2-yl]oxypiperidine-1-carboxylic acid

C22H24BrN5O4 — CID 67959671

IUPAC(3R)-3-[6-[5-bromo-1-(oxan-2-yl)indazol-3-yl]pyrazin-2-yl]oxypiperidine-1-carboxylic acid
SMILESO=C(O)N1CCC[C@@H](Oc2cncc(-c3nn(C4CCCCO4)c4ccc(Br)cc34)n2)C1
InChIInChI=1S/C22H24BrN5O4/c23-14-6-7-18-16(10-14)21(26-28(18)20-5-1-2-9-31-20)17-11-24-12-19(25-17)32-15-4-3-8-27(13-15)22(29)30/h6-7,10-12,15,20H,1-5,8-9,13H2,(H,29,30)/t15-,20?/m1/s1
InChIKeySTHDRULGVFWFBF-IWPPFLRJSA-N
MW502.37 g/mol
LogP4.48
Rot. Bonds4

About (3R)-3-[6-[5-bromo-1-(oxan-2-yl)indazol-3-yl]pyrazin-2-yl]oxypiperidine-1-carboxylic acid

(3R)-3-[6-[5-bromo-1-(oxan-2-yl)indazol-3-yl]pyrazin-2-yl]oxypiperidine-1-carboxylic acid (PubChem CID 67959671) has the molecular formula C22H24BrN5O4 and a molecular weight of 502.37 g/mol. Its IUPAC name is (3R)-3-[6-[5-bromo-1-(oxan-2-yl)indazol-3-yl]pyrazin-2-yl]oxypiperidine-1-carboxylic acid.

Molecular Properties

Compound Name(3R)-3-[6-[5-bromo-1-(oxan-2-yl)indazol-3-yl]pyrazin-2-yl]oxypiperidine-1-carboxylic acid
PubChem CID67959671
Molecular FormulaC22H24BrN5O4
Molecular Weight502.37 g/mol
Exact Mass501.10
IUPAC Name(3R)-3-[6-[5-bromo-1-(oxan-2-yl)indazol-3-yl]pyrazin-2-yl]oxypiperidine-1-carboxylic acid
SMILESO=C(O)N1CCC[C@@H](Oc2cncc(-c3nn(C4CCCCO4)c4ccc(Br)cc34)n2)C1
InChIInChI=1S/C22H24BrN5O4/c23-14-6-7-18-16(10-14)21(26-28(18)20-5-1-2-9-31-20)17-11-24-12-19(25-17)32-15-4-3-8-27(13-15)22(29)30/h6-7,10-12,15,20H,1-5,8-9,13H2,(H,29,30)/t15-,20?/m1/s1
InChIKeySTHDRULGVFWFBF-IWPPFLRJSA-N
XLogP4.48
TPSA102.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.37
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[6-[5-bromo-1-(oxan-2-yl)indazol-3-yl]pyrazin-2-yl]oxypiperidine-1-carboxylic acid?
The IUPAC name of (3R)-3-[6-[5-bromo-1-(oxan-2-yl)indazol-3-yl]pyrazin-2-yl]oxypiperidine-1-carboxylic acid (CID 67959671) is (3R)-3-[6-[5-bromo-1-(oxan-2-yl)indazol-3-yl]pyrazin-2-yl]oxypiperidine-1-carboxylic acid.
What is the SMILES notation for (3R)-3-[6-[5-bromo-1-(oxan-2-yl)indazol-3-yl]pyrazin-2-yl]oxypiperidine-1-carboxylic acid?
The canonical SMILES for (3R)-3-[6-[5-bromo-1-(oxan-2-yl)indazol-3-yl]pyrazin-2-yl]oxypiperidine-1-carboxylic acid is O=C(O)N1CCC[C@@H](Oc2cncc(-c3nn(C4CCCCO4)c4ccc(Br)cc34)n2)C1.
What is the InChIKey of (3R)-3-[6-[5-bromo-1-(oxan-2-yl)indazol-3-yl]pyrazin-2-yl]oxypiperidine-1-carboxylic acid?
The InChIKey is STHDRULGVFWFBF-IWPPFLRJSA-N. The full InChI is InChI=1S/C22H24BrN5O4/c23-14-6-7-18-16(10-14)21(26-28(18)20-5-1-2-9-31-20)17-11-24-12-19(25-17)32-15-4-3-8-27(13-15)22(29)30/h6-7,10-12,15,20H,1-5,8-9,13H2,(H,29,30)/t15-,20?/m1/s1.
What are the key properties of (3R)-3-[6-[5-bromo-1-(oxan-2-yl)indazol-3-yl]pyrazin-2-yl]oxypiperidine-1-carboxylic acid?
(3R)-3-[6-[5-bromo-1-(oxan-2-yl)indazol-3-yl]pyrazin-2-yl]oxypiperidine-1-carboxylic acid has a molecular weight of 502.37 g/mol, XLogP of 4.48, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[6-[5-bromo-1-(oxan-2-yl)indazol-3-yl]pyrazin-2-yl]oxypiperidine-1-carboxylic acid is sourced from PubChem (CID 67959671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).