N-[3-[5-(cyclohexylamino)-6-(1-methylpyrazol-4-yl)-1H-indazol-3-yl]phenyl]acetamide

C25H28N6O — CID 71682457

IUPACN-[3-[5-(cyclohexylamino)-6-(1-methylpyrazol-4-yl)-1H-indazol-3-yl]phenyl]acetamide
SMILESCC(=O)Nc1cccc(-c2n[nH]c3cc(-c4cnn(C)c4)c(NC4CCCCC4)cc23)c1
InChIInChI=1S/C25H28N6O/c1-16(32)27-20-10-6-7-17(11-20)25-22-13-23(28-19-8-4-3-5-9-19)21(12-24(22)29-30-25)18-14-26-31(2)15-18/h6-7,10-15,19,28H,3-5,8-9H2,1-2H3,(H,27,32)(H,29,30)
InChIKeyRIOJOTOJNAHBST-UHFFFAOYSA-N
MW428.54 g/mol
LogP5.33
Rot. Bonds5

About N-[3-[5-(cyclohexylamino)-6-(1-methylpyrazol-4-yl)-1H-indazol-3-yl]phenyl]acetamide

N-[3-[5-(cyclohexylamino)-6-(1-methylpyrazol-4-yl)-1H-indazol-3-yl]phenyl]acetamide (PubChem CID 71682457) has the molecular formula C25H28N6O and a molecular weight of 428.54 g/mol. Its IUPAC name is N-[3-[5-(cyclohexylamino)-6-(1-methylpyrazol-4-yl)-1H-indazol-3-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[3-[5-(cyclohexylamino)-6-(1-methylpyrazol-4-yl)-1H-indazol-3-yl]phenyl]acetamide
PubChem CID71682457
Molecular FormulaC25H28N6O
Molecular Weight428.54 g/mol
Exact Mass428.23
IUPAC NameN-[3-[5-(cyclohexylamino)-6-(1-methylpyrazol-4-yl)-1H-indazol-3-yl]phenyl]acetamide
SMILESCC(=O)Nc1cccc(-c2n[nH]c3cc(-c4cnn(C)c4)c(NC4CCCCC4)cc23)c1
InChIInChI=1S/C25H28N6O/c1-16(32)27-20-10-6-7-17(11-20)25-22-13-23(28-19-8-4-3-5-9-19)21(12-24(22)29-30-25)18-14-26-31(2)15-18/h6-7,10-15,19,28H,3-5,8-9H2,1-2H3,(H,27,32)(H,29,30)
InChIKeyRIOJOTOJNAHBST-UHFFFAOYSA-N
XLogP5.33
TPSA87.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.54
LogP ≤ 55.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-[5-(cyclohexylamino)-6-(1-methylpyrazol-4-yl)-1H-indazol-3-yl]phenyl]acetamide?
The IUPAC name of N-[3-[5-(cyclohexylamino)-6-(1-methylpyrazol-4-yl)-1H-indazol-3-yl]phenyl]acetamide (CID 71682457) is N-[3-[5-(cyclohexylamino)-6-(1-methylpyrazol-4-yl)-1H-indazol-3-yl]phenyl]acetamide.
What is the SMILES notation for N-[3-[5-(cyclohexylamino)-6-(1-methylpyrazol-4-yl)-1H-indazol-3-yl]phenyl]acetamide?
The canonical SMILES for N-[3-[5-(cyclohexylamino)-6-(1-methylpyrazol-4-yl)-1H-indazol-3-yl]phenyl]acetamide is CC(=O)Nc1cccc(-c2n[nH]c3cc(-c4cnn(C)c4)c(NC4CCCCC4)cc23)c1.
What is the InChIKey of N-[3-[5-(cyclohexylamino)-6-(1-methylpyrazol-4-yl)-1H-indazol-3-yl]phenyl]acetamide?
The InChIKey is RIOJOTOJNAHBST-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6O/c1-16(32)27-20-10-6-7-17(11-20)25-22-13-23(28-19-8-4-3-5-9-19)21(12-24(22)29-30-25)18-14-26-31(2)15-18/h6-7,10-15,19,28H,3-5,8-9H2,1-2H3,(H,27,32)(H,29,30).
What are the key properties of N-[3-[5-(cyclohexylamino)-6-(1-methylpyrazol-4-yl)-1H-indazol-3-yl]phenyl]acetamide?
N-[3-[5-(cyclohexylamino)-6-(1-methylpyrazol-4-yl)-1H-indazol-3-yl]phenyl]acetamide has a molecular weight of 428.54 g/mol, XLogP of 5.33, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-(cyclohexylamino)-6-(1-methylpyrazol-4-yl)-1H-indazol-3-yl]phenyl]acetamide is sourced from PubChem (CID 71682457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).