[5-amino-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazol-4-yl]-(4-bromo-1H-indol-2-yl)methanone

C25H18BrFN4O2 — CID 153489242

IUPAC[5-amino-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazol-4-yl]-(4-bromo-1H-indol-2-yl)methanone
SMILESCc1cc(Oc2ccccc2F)ccc1-n1ncc(C(=O)c2cc3c(Br)cccc3[nH]2)c1N
InChIInChI=1S/C25H18BrFN4O2/c1-14-11-15(33-23-8-3-2-6-19(23)27)9-10-22(14)31-25(28)17(13-29-31)24(32)21-12-16-18(26)5-4-7-20(16)30-21/h2-13,30H,28H2,1H3
InChIKeyNTLCNXKKMRJTQO-UHFFFAOYSA-N
MW505.35 g/mol
LogP6.17
Rot. Bonds5

About [5-amino-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazol-4-yl]-(4-bromo-1H-indol-2-yl)methanone

[5-amino-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazol-4-yl]-(4-bromo-1H-indol-2-yl)methanone (PubChem CID 153489242) has the molecular formula C25H18BrFN4O2 and a molecular weight of 505.35 g/mol. Its IUPAC name is [5-amino-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazol-4-yl]-(4-bromo-1H-indol-2-yl)methanone.

Molecular Properties

Compound Name[5-amino-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazol-4-yl]-(4-bromo-1H-indol-2-yl)methanone
PubChem CID153489242
Molecular FormulaC25H18BrFN4O2
Molecular Weight505.35 g/mol
Exact Mass504.06
IUPAC Name[5-amino-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazol-4-yl]-(4-bromo-1H-indol-2-yl)methanone
SMILESCc1cc(Oc2ccccc2F)ccc1-n1ncc(C(=O)c2cc3c(Br)cccc3[nH]2)c1N
InChIInChI=1S/C25H18BrFN4O2/c1-14-11-15(33-23-8-3-2-6-19(23)27)9-10-22(14)31-25(28)17(13-29-31)24(32)21-12-16-18(26)5-4-7-20(16)30-21/h2-13,30H,28H2,1H3
InChIKeyNTLCNXKKMRJTQO-UHFFFAOYSA-N
XLogP6.17
TPSA85.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.35
LogP ≤ 56.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[5-amino-1-[4-(2,3-difluorophenoxy)-2-methylphenyl]pyrazol-4-yl]-(4-bromo-1H-indol-2-yl)methanone
CID 118141491
[5-amino-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazol-4-yl]-[5-fluoro-6-(methylsulfanylamino)-1H-indol-2-yl]methanone
CID 145211383
[5-amino-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazol-4-yl]-[5-fluoro-6-[(methoxyamino)sulfanylamino]-1H-indol-2-yl]methanone
CID 146258169
[2-[5-amino-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazole-4-carbonyl]-6-[(methoxyamino)sulfanylamino]-1H-indol-5-yl] hypofluorite
CID 145211283
[5-amino-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazol-4-yl]-[5-fluoro-6-[[(3-methyloxetan-3-yl)amino]sulfanylamino]-1H-indol-2-yl]methanone
CID 146258150
N-[2-[5-amino-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazole-4-carbonyl]-5-methyl-1H-indol-6-yl]oxane-4-sulfonamide
CID 137359190
[5-amino-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazol-4-yl]-[5-(2,2-difluoroethoxy)-6-(4,4-dimethyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-1H-indol-2-yl]methanone
CID 137359121
[5-amino-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazol-4-yl]-(5-morpholin-4-yl-1H-indol-2-yl)methanone;1-methylpiperidin-4-amine
CID 145211014
[2-[5-amino-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazole-4-carbonyl]-6-[(oxan-4-ylamino)sulfanylamino]-1H-indol-5-yl] hypofluorite
CID 145211991
[5-amino-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazol-4-yl]-[6-amino-5-methyl-1-(4-methylphenyl)sulfonylindol-2-yl]methanone
CID 137359031
3-[4-[5-amino-4-(5-bromo-1H-indole-2-carbonyl)pyrazol-1-yl]-3-methylphenoxy]-N,N-dimethylbenzamide
CID 134409146
[5-amino-1-(2-methyl-3H-benzimidazol-5-yl)pyrazol-4-yl]-(4-bromo-1H-indol-2-yl)methanone
CID 50939487

Frequently Asked Questions

What is the IUPAC name of [5-amino-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazol-4-yl]-(4-bromo-1H-indol-2-yl)methanone?
The IUPAC name of [5-amino-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazol-4-yl]-(4-bromo-1H-indol-2-yl)methanone (CID 153489242) is [5-amino-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazol-4-yl]-(4-bromo-1H-indol-2-yl)methanone.
What is the SMILES notation for [5-amino-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazol-4-yl]-(4-bromo-1H-indol-2-yl)methanone?
The canonical SMILES for [5-amino-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazol-4-yl]-(4-bromo-1H-indol-2-yl)methanone is Cc1cc(Oc2ccccc2F)ccc1-n1ncc(C(=O)c2cc3c(Br)cccc3[nH]2)c1N.
What is the InChIKey of [5-amino-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazol-4-yl]-(4-bromo-1H-indol-2-yl)methanone?
The InChIKey is NTLCNXKKMRJTQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18BrFN4O2/c1-14-11-15(33-23-8-3-2-6-19(23)27)9-10-22(14)31-25(28)17(13-29-31)24(32)21-12-16-18(26)5-4-7-20(16)30-21/h2-13,30H,28H2,1H3.
What are the key properties of [5-amino-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazol-4-yl]-(4-bromo-1H-indol-2-yl)methanone?
[5-amino-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazol-4-yl]-(4-bromo-1H-indol-2-yl)methanone has a molecular weight of 505.35 g/mol, XLogP of 6.17, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-amino-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazol-4-yl]-(4-bromo-1H-indol-2-yl)methanone is sourced from PubChem (CID 153489242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).