3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-6-bromo-7-fluoro-1-methylindazole

C27H21BrFN3O2 — CID 170322126

IUPAC3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-6-bromo-7-fluoro-1-methylindazole
SMILESCn1nc(-c2ccc(OCc3ccccc3)nc2OCc2ccccc2)c2ccc(Br)c(F)c21
InChIInChI=1S/C27H21BrFN3O2/c1-32-26-20(12-14-22(28)24(26)29)25(31-32)21-13-15-23(33-16-18-8-4-2-5-9-18)30-27(21)34-17-19-10-6-3-7-11-19/h2-15H,16-17H2,1H3
InChIKeyJLVJIIFGYKQPIW-UHFFFAOYSA-N
MW518.39 g/mol
LogP6.69
Rot. Bonds7

About 3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-6-bromo-7-fluoro-1-methylindazole

3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-6-bromo-7-fluoro-1-methylindazole (PubChem CID 170322126) has the molecular formula C27H21BrFN3O2 and a molecular weight of 518.39 g/mol. Its IUPAC name is 3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-6-bromo-7-fluoro-1-methylindazole.

Molecular Properties

Compound Name3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-6-bromo-7-fluoro-1-methylindazole
PubChem CID170322126
Molecular FormulaC27H21BrFN3O2
Molecular Weight518.39 g/mol
Exact Mass517.08
IUPAC Name3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-6-bromo-7-fluoro-1-methylindazole
SMILESCn1nc(-c2ccc(OCc3ccccc3)nc2OCc2ccccc2)c2ccc(Br)c(F)c21
InChIInChI=1S/C27H21BrFN3O2/c1-32-26-20(12-14-22(28)24(26)29)25(31-32)21-13-15-23(33-16-18-8-4-2-5-9-18)30-27(21)34-17-19-10-6-3-7-11-19/h2-15H,16-17H2,1H3
InChIKeyJLVJIIFGYKQPIW-UHFFFAOYSA-N
XLogP6.69
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.39
LogP ≤ 56.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

CID 177198275
CID 177198275
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
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
methyl 3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazole-7-carboxylate
CID 170025918
2-[2,6-bis(phenylmethoxy)-3-pyridinyl]-5-bromo-4-fluoro-3-methyl-3H-isoindol-1-one
CID 171530150
3-(4-bromophenyl)-2,6-bis(phenylmethoxy)pyridine
CID 163203487
[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
[(3R)-1-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]pyrrolidin-3-yl]methanol
CID 170629428
2-[1-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-7-yl]piperidin-4-yl]ethyl methanesulfonate
CID 170433300
4-[[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]-methylamino]piperidine-1-carboxylic acid
CID 170313756

Frequently Asked Questions

What is the IUPAC name of 3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-6-bromo-7-fluoro-1-methylindazole?
The IUPAC name of 3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-6-bromo-7-fluoro-1-methylindazole (CID 170322126) is 3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-6-bromo-7-fluoro-1-methylindazole.
What is the SMILES notation for 3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-6-bromo-7-fluoro-1-methylindazole?
The canonical SMILES for 3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-6-bromo-7-fluoro-1-methylindazole is Cn1nc(-c2ccc(OCc3ccccc3)nc2OCc2ccccc2)c2ccc(Br)c(F)c21.
What is the InChIKey of 3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-6-bromo-7-fluoro-1-methylindazole?
The InChIKey is JLVJIIFGYKQPIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21BrFN3O2/c1-32-26-20(12-14-22(28)24(26)29)25(31-32)21-13-15-23(33-16-18-8-4-2-5-9-18)30-27(21)34-17-19-10-6-3-7-11-19/h2-15H,16-17H2,1H3.
What are the key properties of 3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-6-bromo-7-fluoro-1-methylindazole?
3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-6-bromo-7-fluoro-1-methylindazole has a molecular weight of 518.39 g/mol, XLogP of 6.69, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-6-bromo-7-fluoro-1-methylindazole is sourced from PubChem (CID 170322126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).