2-amino-2-(4-bromophenyl)-1-[4-(1H-indazol-5-ylamino)piperidin-1-yl]ethanone

C20H22BrN5O — CID 16662118

IUPAC2-amino-2-(4-bromophenyl)-1-[4-(1H-indazol-5-ylamino)piperidin-1-yl]ethanone
SMILESNC(C(=O)N1CCC(Nc2ccc3[nH]ncc3c2)CC1)c1ccc(Br)cc1
InChIInChI=1S/C20H22BrN5O/c21-15-3-1-13(2-4-15)19(22)20(27)26-9-7-16(8-10-26)24-17-5-6-18-14(11-17)12-23-25-18/h1-6,11-12,16,19,24H,7-10,22H2,(H,23,25)
InChIKeyLBKUIYUPKQWTEX-UHFFFAOYSA-N
MW428.33 g/mol
LogP3.43
Rot. Bonds4

About 2-amino-2-(4-bromophenyl)-1-[4-(1H-indazol-5-ylamino)piperidin-1-yl]ethanone

2-amino-2-(4-bromophenyl)-1-[4-(1H-indazol-5-ylamino)piperidin-1-yl]ethanone (PubChem CID 16662118) has the molecular formula C20H22BrN5O and a molecular weight of 428.33 g/mol. Its IUPAC name is 2-amino-2-(4-bromophenyl)-1-[4-(1H-indazol-5-ylamino)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-amino-2-(4-bromophenyl)-1-[4-(1H-indazol-5-ylamino)piperidin-1-yl]ethanone
PubChem CID16662118
Molecular FormulaC20H22BrN5O
Molecular Weight428.33 g/mol
Exact Mass427.10
IUPAC Name2-amino-2-(4-bromophenyl)-1-[4-(1H-indazol-5-ylamino)piperidin-1-yl]ethanone
SMILESNC(C(=O)N1CCC(Nc2ccc3[nH]ncc3c2)CC1)c1ccc(Br)cc1
InChIInChI=1S/C20H22BrN5O/c21-15-3-1-13(2-4-15)19(22)20(27)26-9-7-16(8-10-26)24-17-5-6-18-14(11-17)12-23-25-18/h1-6,11-12,16,19,24H,7-10,22H2,(H,23,25)
InChIKeyLBKUIYUPKQWTEX-UHFFFAOYSA-N
XLogP3.43
TPSA87.04 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.33
LogP ≤ 53.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-amino-2-(4-bromophenyl)-1-[4-(1H-indazol-5-ylamino)piperidin-1-yl]ethanone?
The IUPAC name of 2-amino-2-(4-bromophenyl)-1-[4-(1H-indazol-5-ylamino)piperidin-1-yl]ethanone (CID 16662118) is 2-amino-2-(4-bromophenyl)-1-[4-(1H-indazol-5-ylamino)piperidin-1-yl]ethanone.
What is the SMILES notation for 2-amino-2-(4-bromophenyl)-1-[4-(1H-indazol-5-ylamino)piperidin-1-yl]ethanone?
The canonical SMILES for 2-amino-2-(4-bromophenyl)-1-[4-(1H-indazol-5-ylamino)piperidin-1-yl]ethanone is NC(C(=O)N1CCC(Nc2ccc3[nH]ncc3c2)CC1)c1ccc(Br)cc1.
What is the InChIKey of 2-amino-2-(4-bromophenyl)-1-[4-(1H-indazol-5-ylamino)piperidin-1-yl]ethanone?
The InChIKey is LBKUIYUPKQWTEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrN5O/c21-15-3-1-13(2-4-15)19(22)20(27)26-9-7-16(8-10-26)24-17-5-6-18-14(11-17)12-23-25-18/h1-6,11-12,16,19,24H,7-10,22H2,(H,23,25).
What are the key properties of 2-amino-2-(4-bromophenyl)-1-[4-(1H-indazol-5-ylamino)piperidin-1-yl]ethanone?
2-amino-2-(4-bromophenyl)-1-[4-(1H-indazol-5-ylamino)piperidin-1-yl]ethanone has a molecular weight of 428.33 g/mol, XLogP of 3.43, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-(4-bromophenyl)-1-[4-(1H-indazol-5-ylamino)piperidin-1-yl]ethanone is sourced from PubChem (CID 16662118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).