1-[(2-chloro-4-methylphenyl)methyl]-6-(4-piperidin-1-ylpiperidin-1-yl)indazole-4-carbonitrile

C26H30ClN5 — CID 130444802

IUPAC1-[(2-chloro-4-methylphenyl)methyl]-6-(4-piperidin-1-ylpiperidin-1-yl)indazole-4-carbonitrile
SMILESCc1ccc(Cn2ncc3c(C#N)cc(N4CCC(N5CCCCC5)CC4)cc32)c(Cl)c1
InChIInChI=1S/C26H30ClN5/c1-19-5-6-20(25(27)13-19)18-32-26-15-23(14-21(16-28)24(26)17-29-32)31-11-7-22(8-12-31)30-9-3-2-4-10-30/h5-6,13-15,17,22H,2-4,7-12,18H2,1H3
InChIKeyOWVMFFWHGHLLHY-UHFFFAOYSA-N
MW448.01 g/mol
LogP5.37
Rot. Bonds4

About 1-[(2-chloro-4-methylphenyl)methyl]-6-(4-piperidin-1-ylpiperidin-1-yl)indazole-4-carbonitrile

1-[(2-chloro-4-methylphenyl)methyl]-6-(4-piperidin-1-ylpiperidin-1-yl)indazole-4-carbonitrile (PubChem CID 130444802) has the molecular formula C26H30ClN5 and a molecular weight of 448.01 g/mol. Its IUPAC name is 1-[(2-chloro-4-methylphenyl)methyl]-6-(4-piperidin-1-ylpiperidin-1-yl)indazole-4-carbonitrile.

Molecular Properties

Compound Name1-[(2-chloro-4-methylphenyl)methyl]-6-(4-piperidin-1-ylpiperidin-1-yl)indazole-4-carbonitrile
PubChem CID130444802
Molecular FormulaC26H30ClN5
Molecular Weight448.01 g/mol
Exact Mass447.22
IUPAC Name1-[(2-chloro-4-methylphenyl)methyl]-6-(4-piperidin-1-ylpiperidin-1-yl)indazole-4-carbonitrile
SMILESCc1ccc(Cn2ncc3c(C#N)cc(N4CCC(N5CCCCC5)CC4)cc32)c(Cl)c1
InChIInChI=1S/C26H30ClN5/c1-19-5-6-20(25(27)13-19)18-32-26-15-23(14-21(16-28)24(26)17-29-32)31-11-7-22(8-12-31)30-9-3-2-4-10-30/h5-6,13-15,17,22H,2-4,7-12,18H2,1H3
InChIKeyOWVMFFWHGHLLHY-UHFFFAOYSA-N
XLogP5.37
TPSA48.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.01
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-4-methylphenyl)methyl]-6-(4-piperidin-1-ylpiperidin-1-yl)indazole-4-carbonitrile?
The IUPAC name of 1-[(2-chloro-4-methylphenyl)methyl]-6-(4-piperidin-1-ylpiperidin-1-yl)indazole-4-carbonitrile (CID 130444802) is 1-[(2-chloro-4-methylphenyl)methyl]-6-(4-piperidin-1-ylpiperidin-1-yl)indazole-4-carbonitrile.
What is the SMILES notation for 1-[(2-chloro-4-methylphenyl)methyl]-6-(4-piperidin-1-ylpiperidin-1-yl)indazole-4-carbonitrile?
The canonical SMILES for 1-[(2-chloro-4-methylphenyl)methyl]-6-(4-piperidin-1-ylpiperidin-1-yl)indazole-4-carbonitrile is Cc1ccc(Cn2ncc3c(C#N)cc(N4CCC(N5CCCCC5)CC4)cc32)c(Cl)c1.
What is the InChIKey of 1-[(2-chloro-4-methylphenyl)methyl]-6-(4-piperidin-1-ylpiperidin-1-yl)indazole-4-carbonitrile?
The InChIKey is OWVMFFWHGHLLHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClN5/c1-19-5-6-20(25(27)13-19)18-32-26-15-23(14-21(16-28)24(26)17-29-32)31-11-7-22(8-12-31)30-9-3-2-4-10-30/h5-6,13-15,17,22H,2-4,7-12,18H2,1H3.
What are the key properties of 1-[(2-chloro-4-methylphenyl)methyl]-6-(4-piperidin-1-ylpiperidin-1-yl)indazole-4-carbonitrile?
1-[(2-chloro-4-methylphenyl)methyl]-6-(4-piperidin-1-ylpiperidin-1-yl)indazole-4-carbonitrile has a molecular weight of 448.01 g/mol, XLogP of 5.37, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-4-methylphenyl)methyl]-6-(4-piperidin-1-ylpiperidin-1-yl)indazole-4-carbonitrile is sourced from PubChem (CID 130444802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).