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

C21H25N5O — CID 117073159

IUPAC2-amino-1-[4-(1H-indazol-5-ylamino)piperidin-1-yl]-2-(4-methylphenyl)ethanone
SMILESCc1ccc(C(N)C(=O)N2CCC(Nc3ccc4[nH]ncc4c3)CC2)cc1
InChIInChI=1S/C21H25N5O/c1-14-2-4-15(5-3-14)20(22)21(27)26-10-8-17(9-11-26)24-18-6-7-19-16(12-18)13-23-25-19/h2-7,12-13,17,20,24H,8-11,22H2,1H3,(H,23,25)
InChIKeyIZITXYPZZPHCJS-UHFFFAOYSA-N
MW363.47 g/mol
LogP2.97
Rot. Bonds4

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

2-amino-1-[4-(1H-indazol-5-ylamino)piperidin-1-yl]-2-(4-methylphenyl)ethanone (PubChem CID 117073159) has the molecular formula C21H25N5O and a molecular weight of 363.47 g/mol. Its IUPAC name is 2-amino-1-[4-(1H-indazol-5-ylamino)piperidin-1-yl]-2-(4-methylphenyl)ethanone.

Molecular Properties

Compound Name2-amino-1-[4-(1H-indazol-5-ylamino)piperidin-1-yl]-2-(4-methylphenyl)ethanone
PubChem CID117073159
Molecular FormulaC21H25N5O
Molecular Weight363.47 g/mol
Exact Mass363.21
IUPAC Name2-amino-1-[4-(1H-indazol-5-ylamino)piperidin-1-yl]-2-(4-methylphenyl)ethanone
SMILESCc1ccc(C(N)C(=O)N2CCC(Nc3ccc4[nH]ncc4c3)CC2)cc1
InChIInChI=1S/C21H25N5O/c1-14-2-4-15(5-3-14)20(22)21(27)26-10-8-17(9-11-26)24-18-6-7-19-16(12-18)13-23-25-19/h2-7,12-13,17,20,24H,8-11,22H2,1H3,(H,23,25)
InChIKeyIZITXYPZZPHCJS-UHFFFAOYSA-N
XLogP2.97
TPSA87.04 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.47
LogP ≤ 52.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[4-(1H-indazol-5-ylamino)piperidin-1-yl]-2-(4-methylphenyl)ethanone?
The IUPAC name of 2-amino-1-[4-(1H-indazol-5-ylamino)piperidin-1-yl]-2-(4-methylphenyl)ethanone (CID 117073159) is 2-amino-1-[4-(1H-indazol-5-ylamino)piperidin-1-yl]-2-(4-methylphenyl)ethanone.
What is the SMILES notation for 2-amino-1-[4-(1H-indazol-5-ylamino)piperidin-1-yl]-2-(4-methylphenyl)ethanone?
The canonical SMILES for 2-amino-1-[4-(1H-indazol-5-ylamino)piperidin-1-yl]-2-(4-methylphenyl)ethanone is Cc1ccc(C(N)C(=O)N2CCC(Nc3ccc4[nH]ncc4c3)CC2)cc1.
What is the InChIKey of 2-amino-1-[4-(1H-indazol-5-ylamino)piperidin-1-yl]-2-(4-methylphenyl)ethanone?
The InChIKey is IZITXYPZZPHCJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O/c1-14-2-4-15(5-3-14)20(22)21(27)26-10-8-17(9-11-26)24-18-6-7-19-16(12-18)13-23-25-19/h2-7,12-13,17,20,24H,8-11,22H2,1H3,(H,23,25).
What are the key properties of 2-amino-1-[4-(1H-indazol-5-ylamino)piperidin-1-yl]-2-(4-methylphenyl)ethanone?
2-amino-1-[4-(1H-indazol-5-ylamino)piperidin-1-yl]-2-(4-methylphenyl)ethanone has a molecular weight of 363.47 g/mol, XLogP of 2.97, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-[4-(1H-indazol-5-ylamino)piperidin-1-yl]-2-(4-methylphenyl)ethanone is sourced from PubChem (CID 117073159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).