2-(4-bromo-2-fluorophenyl)-2-hydroxy-1-[3-(1H-indazol-5-ylamino)piperidin-1-yl]ethanone

C20H20BrFN4O2 — CID 117073165

IUPAC2-(4-bromo-2-fluorophenyl)-2-hydroxy-1-[3-(1H-indazol-5-ylamino)piperidin-1-yl]ethanone
SMILESO=C(C(O)c1ccc(Br)cc1F)N1CCCC(Nc2ccc3[nH]ncc3c2)C1
InChIInChI=1S/C20H20BrFN4O2/c21-13-3-5-16(17(22)9-13)19(27)20(28)26-7-1-2-15(11-26)24-14-4-6-18-12(8-14)10-23-25-18/h3-6,8-10,15,19,24,27H,1-2,7,11H2,(H,23,25)
InChIKeyMQDZXXNLRYVHMO-UHFFFAOYSA-N
MW447.31 g/mol
LogP3.60
Rot. Bonds4

About 2-(4-bromo-2-fluorophenyl)-2-hydroxy-1-[3-(1H-indazol-5-ylamino)piperidin-1-yl]ethanone

2-(4-bromo-2-fluorophenyl)-2-hydroxy-1-[3-(1H-indazol-5-ylamino)piperidin-1-yl]ethanone (PubChem CID 117073165) has the molecular formula C20H20BrFN4O2 and a molecular weight of 447.31 g/mol. Its IUPAC name is 2-(4-bromo-2-fluorophenyl)-2-hydroxy-1-[3-(1H-indazol-5-ylamino)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-bromo-2-fluorophenyl)-2-hydroxy-1-[3-(1H-indazol-5-ylamino)piperidin-1-yl]ethanone
PubChem CID117073165
Molecular FormulaC20H20BrFN4O2
Molecular Weight447.31 g/mol
Exact Mass446.08
IUPAC Name2-(4-bromo-2-fluorophenyl)-2-hydroxy-1-[3-(1H-indazol-5-ylamino)piperidin-1-yl]ethanone
SMILESO=C(C(O)c1ccc(Br)cc1F)N1CCCC(Nc2ccc3[nH]ncc3c2)C1
InChIInChI=1S/C20H20BrFN4O2/c21-13-3-5-16(17(22)9-13)19(27)20(28)26-7-1-2-15(11-26)24-14-4-6-18-12(8-14)10-23-25-18/h3-6,8-10,15,19,24,27H,1-2,7,11H2,(H,23,25)
InChIKeyMQDZXXNLRYVHMO-UHFFFAOYSA-N
XLogP3.60
TPSA81.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.31
LogP ≤ 53.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-bromophenyl)-2-hydroxy-1-[3-(1H-indazol-5-ylamino)pyrrolidin-1-yl]ethanone
CID 117073106
2-(4-bromo-2-fluorophenyl)-2-hydroxy-1-[4-(1H-indazole-5-carbonyl)piperazin-1-yl]ethanone
CID 117073735
2-amino-2-(4-bromophenyl)-1-[3-(1H-indazol-5-ylamino)pyrrolidin-1-yl]ethanone
CID 117073147
(2R)-2-amino-3-(4-bromophenyl)-1-[3-(1H-indazol-5-ylamino)pyrrolidin-1-yl]propan-1-one
CID 117073393
(2S)-2-amino-3-(4-bromophenyl)-1-[3-(1H-indazol-5-ylamino)pyrrolidin-1-yl]propan-1-one
CID 117073391
[3-(1H-indazol-5-ylamino)piperidin-1-yl]-pyridin-2-ylmethanone
CID 117073836
2-amino-2-(3-fluorophenyl)-1-[3-(1H-indazol-5-ylamino)pyrrolidin-1-yl]ethanone
CID 117073145
2-amino-1-[3-(1H-indazol-5-ylamino)pyrrolidin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 117073155
N-[1-(2-fluorophenyl)piperidin-3-yl]-1H-indazol-5-amine
CID 143370381
N-(2,6-dichlorophenyl)-3-(1H-indazol-5-ylamino)piperidine-1-carbothioamide
CID 143370496
2-amino-2-(3-fluorophenyl)-1-[3-(1H-indazol-5-ylamino)pyrrolidin-1-yl]ethanone;2,2,2-trifluoroacetic acid
CID 117073144
N-(2-fluoroethyl)-2-[3-(1H-indazol-5-ylamino)piperidin-1-yl]-2-phenylacetamide
CID 10178823

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2-fluorophenyl)-2-hydroxy-1-[3-(1H-indazol-5-ylamino)piperidin-1-yl]ethanone?
The IUPAC name of 2-(4-bromo-2-fluorophenyl)-2-hydroxy-1-[3-(1H-indazol-5-ylamino)piperidin-1-yl]ethanone (CID 117073165) is 2-(4-bromo-2-fluorophenyl)-2-hydroxy-1-[3-(1H-indazol-5-ylamino)piperidin-1-yl]ethanone.
What is the SMILES notation for 2-(4-bromo-2-fluorophenyl)-2-hydroxy-1-[3-(1H-indazol-5-ylamino)piperidin-1-yl]ethanone?
The canonical SMILES for 2-(4-bromo-2-fluorophenyl)-2-hydroxy-1-[3-(1H-indazol-5-ylamino)piperidin-1-yl]ethanone is O=C(C(O)c1ccc(Br)cc1F)N1CCCC(Nc2ccc3[nH]ncc3c2)C1.
What is the InChIKey of 2-(4-bromo-2-fluorophenyl)-2-hydroxy-1-[3-(1H-indazol-5-ylamino)piperidin-1-yl]ethanone?
The InChIKey is MQDZXXNLRYVHMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrFN4O2/c21-13-3-5-16(17(22)9-13)19(27)20(28)26-7-1-2-15(11-26)24-14-4-6-18-12(8-14)10-23-25-18/h3-6,8-10,15,19,24,27H,1-2,7,11H2,(H,23,25).
What are the key properties of 2-(4-bromo-2-fluorophenyl)-2-hydroxy-1-[3-(1H-indazol-5-ylamino)piperidin-1-yl]ethanone?
2-(4-bromo-2-fluorophenyl)-2-hydroxy-1-[3-(1H-indazol-5-ylamino)piperidin-1-yl]ethanone has a molecular weight of 447.31 g/mol, XLogP of 3.60, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2-fluorophenyl)-2-hydroxy-1-[3-(1H-indazol-5-ylamino)piperidin-1-yl]ethanone is sourced from PubChem (CID 117073165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).