CID 88538500

C23H26BN5O2 — CID 88538500

IUPAC—
SMILES[B]c1ccc2c(c1)c(-c1cncc(O[C@H]3CNCCC34CC4)n1)nn2C1CCCCO1
InChIInChI=1S/C23H26BN5O2/c24-15-4-5-18-16(11-15)22(28-29(18)21-3-1-2-10-30-21)17-12-26-14-20(27-17)31-19-13-25-9-8-23(19)6-7-23/h4-5,11-12,14,19,21,25H,1-3,6-10,13H2/t19-,21?/m0/s1
InChIKeyNXRLXMJLJANNND-ZQRQZVKFSA-N
MW415.31 g/mol
LogP2.51
Rot. Bonds4

About CID 88538500

CID 88538500 (PubChem CID 88538500) has the molecular formula C23H26BN5O2 and a molecular weight of 415.31 g/mol.

Molecular Properties

Compound NameCID 88538500
PubChem CID88538500
Molecular FormulaC23H26BN5O2
Molecular Weight415.31 g/mol
Exact Mass415.22
IUPAC Name—
SMILES[B]c1ccc2c(c1)c(-c1cncc(O[C@H]3CNCCC34CC4)n1)nn2C1CCCCO1
InChIInChI=1S/C23H26BN5O2/c24-15-4-5-18-16(11-15)22(28-29(18)21-3-1-2-10-30-21)17-12-26-14-20(27-17)31-19-13-25-9-8-23(19)6-7-23/h4-5,11-12,14,19,21,25H,1-3,6-10,13H2/t19-,21?/m0/s1
InChIKeyNXRLXMJLJANNND-ZQRQZVKFSA-N
XLogP2.51
TPSA74.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.31
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-{6-[(4r)-6-Azaspiro[2.5]oct-4-Yloxy]pyrazin-2-Yl}-5-(2,6-Difluorophenyl)-1h-Indazole
CID 67960061
3-[6-(6-azaspiro[2.5]octan-8-yloxy)pyrazin-2-yl]-5-(2,6-difluorophenyl)-1H-indazole
CID 67960181
(R)-3-(6-(6-Azaspiro[2.5]octan-4-yloxy)pyrazin-2-yl)-5-(2-fluorophenyl)-1H-indazole
CID 118725604
4-[3-[6-[[(8R)-6-azaspiro[2.5]octan-8-yl]oxy]pyrazin-2-yl]-1H-indazol-5-yl]-3-fluoroaniline
CID 118725611
N-[4-[3-[6-[[(8R)-6-azaspiro[2.5]octan-8-yl]oxy]pyrazin-2-yl]-1H-indazol-5-yl]-3-fluorophenyl]methanesulfonamide
CID 118725615
5-(2,6-difluorophenyl)-3-(6-piperidin-3-yloxypyrazin-2-yl)-1H-indazole
CID 67959600
5-(2,6-difluorophenyl)-3-(6-piperidin-4-yloxypyrazin-2-yl)-1H-indazole
CID 67960161
3-[6-[[(8S)-6-azaspiro[2.5]octan-8-yl]oxy]pyrazin-2-yl]-5-(2,6-difluorophenyl)-1H-indazole
CID 118725603
5-[6-[(3S,4S)-3-fluoropiperidin-4-yl]oxypyrazin-2-yl]-3-methyl-2H-indazole
CID 162659271
5-(2,6-difluorophenyl)-3-[6-(4-methylidenepiperidin-3-yl)oxypyrazin-2-yl]-1H-indazole
CID 118725601
5-(2,6-difluorophenyl)-3-[6-(4,4-dimethylpiperidin-3-yl)oxypyrazin-2-yl]-1H-indazole
CID 118725602
(R)-3-(6-(6-Azaspiro[2.5]octan-4-yloxy)pyrazin-2-yl)-5-phenyl-1H-indazole
CID 118725605

Frequently Asked Questions

What is the IUPAC name of CID 88538500?
The IUPAC name of CID 88538500 (CID 88538500) is not available.
What is the SMILES notation for CID 88538500?
The canonical SMILES for CID 88538500 is [B]c1ccc2c(c1)c(-c1cncc(O[C@H]3CNCCC34CC4)n1)nn2C1CCCCO1.
What is the InChIKey of CID 88538500?
The InChIKey is NXRLXMJLJANNND-ZQRQZVKFSA-N. The full InChI is InChI=1S/C23H26BN5O2/c24-15-4-5-18-16(11-15)22(28-29(18)21-3-1-2-10-30-21)17-12-26-14-20(27-17)31-19-13-25-9-8-23(19)6-7-23/h4-5,11-12,14,19,21,25H,1-3,6-10,13H2/t19-,21?/m0/s1.
What are the key properties of CID 88538500?
CID 88538500 has a molecular weight of 415.31 g/mol, XLogP of 2.51, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88538500 is sourced from PubChem (CID 88538500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).