CID 177198275

C22H21BBrN3O2 — CID 177198275

IUPAC—
SMILESCC.[B]Oc1ccc(-c2nn(C)c3c(Br)cccc23)c(OCc2ccccc2)n1
InChIInChI=1S/C20H15BBrN3O2.C2H6/c1-25-19-14(8-5-9-16(19)22)18(24-25)15-10-11-17(27-21)23-20(15)26-12-13-6-3-2-4-7-13;1-2/h2-11H,12H2,1H3;1-2H3
InChIKeyJZYAEXQPKRZFDJ-UHFFFAOYSA-N
MW450.15 g/mol
LogP5.47
Rot. Bonds5

About CID 177198275

CID 177198275 (PubChem CID 177198275) has the molecular formula C22H21BBrN3O2 and a molecular weight of 450.15 g/mol.

Molecular Properties

Compound NameCID 177198275
PubChem CID177198275
Molecular FormulaC22H21BBrN3O2
Molecular Weight450.15 g/mol
Exact Mass449.09
IUPAC Name—
SMILESCC.[B]Oc1ccc(-c2nn(C)c3c(Br)cccc23)c(OCc2ccccc2)n1
InChIInChI=1S/C20H15BBrN3O2.C2H6/c1-25-19-14(8-5-9-16(19)22)18(24-25)15-10-11-17(27-21)23-20(15)26-12-13-6-3-2-4-7-13;1-2/h2-11H,12H2,1H3;1-2H3
InChIKeyJZYAEXQPKRZFDJ-UHFFFAOYSA-N
XLogP5.47
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.15
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-6-bromo-7-fluoro-1-methylindazole
CID 170322126
3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-7-(4-bromo-2-methylphenyl)-1-methylindazole
CID 177364507
3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazole-7-carbaldehyde
CID 170433632
methyl 3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazole-7-carboxylate
CID 170025918
3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-ol
CID 170321681
3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-amine
CID 170321835
2-[1-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-7-yl]piperidin-4-yl]ethyl methanesulfonate
CID 170433300
4-[(1R)-1-[1-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-7-yl]piperidin-4-yl]-1-hydroxyethyl]piperidine-1-carboxylic acid
CID 170433417
tert-butyl 7-[[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-7-yl]amino]-2-azaspiro[3.5]nonane-2-carboxylate
CID 170432512
3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-7-[4-[(2R)-5-[4-(3-bromo-2-methylphenoxy)cyclohexyl]pentan-2-yl]piperazin-1-yl]-1-methylindazole
CID 170321334
[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-6-bromo-5-tert-butyl-1-methylindazol-4-yl] N-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]carbamate
CID 169265797
benzyl 4-[(1S)-1-[1-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-7-yl]piperidin-4-yl]-1-hydroxyethyl]piperidine-1-carboxylate
CID 170617044

Frequently Asked Questions

What is the IUPAC name of CID 177198275?
The IUPAC name of CID 177198275 (CID 177198275) is not available.
What is the SMILES notation for CID 177198275?
The canonical SMILES for CID 177198275 is CC.[B]Oc1ccc(-c2nn(C)c3c(Br)cccc23)c(OCc2ccccc2)n1.
What is the InChIKey of CID 177198275?
The InChIKey is JZYAEXQPKRZFDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15BBrN3O2.C2H6/c1-25-19-14(8-5-9-16(19)22)18(24-25)15-10-11-17(27-21)23-20(15)26-12-13-6-3-2-4-7-13;1-2/h2-11H,12H2,1H3;1-2H3.
What are the key properties of CID 177198275?
CID 177198275 has a molecular weight of 450.15 g/mol, XLogP of 5.47, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 177198275 is sourced from PubChem (CID 177198275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).