[3-(3-bromoanilino)piperidin-1-yl]-(2-methylindazol-3-yl)methanone

C20H21BrN4O — CID 139005846

IUPAC[3-(3-bromoanilino)piperidin-1-yl]-(2-methylindazol-3-yl)methanone
SMILESCn1nc2ccccc2c1C(=O)N1CCCC(Nc2cccc(Br)c2)C1
InChIInChI=1S/C20H21BrN4O/c1-24-19(17-9-2-3-10-18(17)23-24)20(26)25-11-5-8-16(13-25)22-15-7-4-6-14(21)12-15/h2-4,6-7,9-10,12,16,22H,5,8,11,13H2,1H3
InChIKeyBXRYUMSPZWUYJT-UHFFFAOYSA-N
MW413.32 g/mol
LogP4.05
Rot. Bonds3

About [3-(3-bromoanilino)piperidin-1-yl]-(2-methylindazol-3-yl)methanone

[3-(3-bromoanilino)piperidin-1-yl]-(2-methylindazol-3-yl)methanone (PubChem CID 139005846) has the molecular formula C20H21BrN4O and a molecular weight of 413.32 g/mol. Its IUPAC name is [3-(3-bromoanilino)piperidin-1-yl]-(2-methylindazol-3-yl)methanone.

Molecular Properties

Compound Name[3-(3-bromoanilino)piperidin-1-yl]-(2-methylindazol-3-yl)methanone
PubChem CID139005846
Molecular FormulaC20H21BrN4O
Molecular Weight413.32 g/mol
Exact Mass412.09
IUPAC Name[3-(3-bromoanilino)piperidin-1-yl]-(2-methylindazol-3-yl)methanone
SMILESCn1nc2ccccc2c1C(=O)N1CCCC(Nc2cccc(Br)c2)C1
InChIInChI=1S/C20H21BrN4O/c1-24-19(17-9-2-3-10-18(17)23-24)20(26)25-11-5-8-16(13-25)22-15-7-4-6-14(21)12-15/h2-4,6-7,9-10,12,16,22H,5,8,11,13H2,1H3
InChIKeyBXRYUMSPZWUYJT-UHFFFAOYSA-N
XLogP4.05
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.32
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(3S)-3-(3-bromoanilino)piperidin-1-yl]-(1H-pyrazol-5-yl)methanone
CID 125139715
6-[(3S)-3-anilinopiperidine-1-carbonyl]-2-methylpyridazin-3-one
CID 96543274
4-[[3-(3-bromoanilino)piperidine-1-carbonyl]amino]butanoic acid
CID 122022578
(3-bromophenyl)-[(3R)-3-(methylamino)piperidin-1-yl]methanone
CID 94475878
[(3S)-3-anilinopiperidin-1-yl]-(2,4,5-trimethylphenyl)methanone
CID 95713283
[(3S)-3-anilinopiperidin-1-yl]-(3,5-dimethyl-1H-pyrrol-2-yl)methanone
CID 25275368
N-[4-[(3R)-3-(3-fluoroanilino)piperidine-1-carbonyl]phenyl]acetamide
CID 25380229
[(3R)-3-anilinopyrrolidin-1-yl]-[1-(3-bromophenyl)pyrazol-3-yl]methanone
CID 99805344
[(3S)-3-anilinopiperidin-1-yl]-(5-phenyl-1,2-oxazol-3-yl)methanone
CID 42292828
[(3R)-3-anilinopiperidin-1-yl]-(5-phenyl-1,2-oxazol-3-yl)methanone
CID 42292827
(3-anilinopyrrolidin-1-yl)-(4-bromo-1-methylpyrrol-2-yl)methanone
CID 71994895
[(3R)-3-anilinopiperidin-1-yl]-(2,3-dimethyl-1H-indol-7-yl)methanone
CID 42100234

Frequently Asked Questions

What is the IUPAC name of [3-(3-bromoanilino)piperidin-1-yl]-(2-methylindazol-3-yl)methanone?
The IUPAC name of [3-(3-bromoanilino)piperidin-1-yl]-(2-methylindazol-3-yl)methanone (CID 139005846) is [3-(3-bromoanilino)piperidin-1-yl]-(2-methylindazol-3-yl)methanone.
What is the SMILES notation for [3-(3-bromoanilino)piperidin-1-yl]-(2-methylindazol-3-yl)methanone?
The canonical SMILES for [3-(3-bromoanilino)piperidin-1-yl]-(2-methylindazol-3-yl)methanone is Cn1nc2ccccc2c1C(=O)N1CCCC(Nc2cccc(Br)c2)C1.
What is the InChIKey of [3-(3-bromoanilino)piperidin-1-yl]-(2-methylindazol-3-yl)methanone?
The InChIKey is BXRYUMSPZWUYJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrN4O/c1-24-19(17-9-2-3-10-18(17)23-24)20(26)25-11-5-8-16(13-25)22-15-7-4-6-14(21)12-15/h2-4,6-7,9-10,12,16,22H,5,8,11,13H2,1H3.
What are the key properties of [3-(3-bromoanilino)piperidin-1-yl]-(2-methylindazol-3-yl)methanone?
[3-(3-bromoanilino)piperidin-1-yl]-(2-methylindazol-3-yl)methanone has a molecular weight of 413.32 g/mol, XLogP of 4.05, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-bromoanilino)piperidin-1-yl]-(2-methylindazol-3-yl)methanone is sourced from PubChem (CID 139005846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).