N-[2-[4-[3-[4-[(3-cyanophenyl)methyl]piperazin-1-yl]-3-oxo-2-(propanoylamino)propyl]anilino]-1-cyclohexyl-2-oxoethyl]-2-methylpyrazole-3-carboxamide

C37H46N8O4 — CID 155024955

IUPACN-[2-[4-[3-[4-[(3-cyanophenyl)methyl]piperazin-1-yl]-3-oxo-2-(propanoylamino)propyl]anilino]-1-cyclohexyl-2-oxoethyl]-2-methylpyrazole-3-carboxamide
SMILESCCC(=O)NC(Cc1ccc(NC(=O)C(NC(=O)c2ccnn2C)C2CCCCC2)cc1)C(=O)N1CCN(Cc2cccc(C#N)c2)CC1
InChIInChI=1S/C37H46N8O4/c1-3-33(46)41-31(37(49)45-20-18-44(19-21-45)25-28-9-7-8-27(22-28)24-38)23-26-12-14-30(15-13-26)40-36(48)34(29-10-5-4-6-11-29)42-35(47)32-16-17-39-43(32)2/h7-9,12-17,22,29,31,34H,3-6,10-11,18-21,23,25H2,1-2H3,(H,40,48)(H,41,46)(H,42,47)
InChIKeyPYEYAJCFASVFMG-UHFFFAOYSA-N
MW666.83 g/mol
LogP3.39
Rot. Bonds12

About N-[2-[4-[3-[4-[(3-cyanophenyl)methyl]piperazin-1-yl]-3-oxo-2-(propanoylamino)propyl]anilino]-1-cyclohexyl-2-oxoethyl]-2-methylpyrazole-3-carboxamide

N-[2-[4-[3-[4-[(3-cyanophenyl)methyl]piperazin-1-yl]-3-oxo-2-(propanoylamino)propyl]anilino]-1-cyclohexyl-2-oxoethyl]-2-methylpyrazole-3-carboxamide (PubChem CID 155024955) has the molecular formula C37H46N8O4 and a molecular weight of 666.83 g/mol. Its IUPAC name is N-[2-[4-[3-[4-[(3-cyanophenyl)methyl]piperazin-1-yl]-3-oxo-2-(propanoylamino)propyl]anilino]-1-cyclohexyl-2-oxoethyl]-2-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[2-[4-[3-[4-[(3-cyanophenyl)methyl]piperazin-1-yl]-3-oxo-2-(propanoylamino)propyl]anilino]-1-cyclohexyl-2-oxoethyl]-2-methylpyrazole-3-carboxamide
PubChem CID155024955
Molecular FormulaC37H46N8O4
Molecular Weight666.83 g/mol
Exact Mass666.36
IUPAC NameN-[2-[4-[3-[4-[(3-cyanophenyl)methyl]piperazin-1-yl]-3-oxo-2-(propanoylamino)propyl]anilino]-1-cyclohexyl-2-oxoethyl]-2-methylpyrazole-3-carboxamide
SMILESCCC(=O)NC(Cc1ccc(NC(=O)C(NC(=O)c2ccnn2C)C2CCCCC2)cc1)C(=O)N1CCN(Cc2cccc(C#N)c2)CC1
InChIInChI=1S/C37H46N8O4/c1-3-33(46)41-31(37(49)45-20-18-44(19-21-45)25-28-9-7-8-27(22-28)24-38)23-26-12-14-30(15-13-26)40-36(48)34(29-10-5-4-6-11-29)42-35(47)32-16-17-39-43(32)2/h7-9,12-17,22,29,31,34H,3-6,10-11,18-21,23,25H2,1-2H3,(H,40,48)(H,41,46)(H,42,47)
InChIKeyPYEYAJCFASVFMG-UHFFFAOYSA-N
XLogP3.39
TPSA152.46 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500666.83
LogP ≤ 53.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze N-[2-[4-[3-[4-[(3-cyanophenyl)methyl]piperazin-1-yl]-3-oxo-2-(propanoylamino)propyl]anilino]-1-cyclohexyl-2-oxoethyl]-2-methylpyrazole-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[3-[4-[(3-cyanophenyl)methyl]piperazin-1-yl]-3-oxo-2-(propanoylamino)propyl]anilino]-1-cyclohexyl-2-oxoethyl]-2-methylpyrazole-3-carboxamide?
The IUPAC name of N-[2-[4-[3-[4-[(3-cyanophenyl)methyl]piperazin-1-yl]-3-oxo-2-(propanoylamino)propyl]anilino]-1-cyclohexyl-2-oxoethyl]-2-methylpyrazole-3-carboxamide (CID 155024955) is N-[2-[4-[3-[4-[(3-cyanophenyl)methyl]piperazin-1-yl]-3-oxo-2-(propanoylamino)propyl]anilino]-1-cyclohexyl-2-oxoethyl]-2-methylpyrazole-3-carboxamide.
What is the SMILES notation for N-[2-[4-[3-[4-[(3-cyanophenyl)methyl]piperazin-1-yl]-3-oxo-2-(propanoylamino)propyl]anilino]-1-cyclohexyl-2-oxoethyl]-2-methylpyrazole-3-carboxamide?
The canonical SMILES for N-[2-[4-[3-[4-[(3-cyanophenyl)methyl]piperazin-1-yl]-3-oxo-2-(propanoylamino)propyl]anilino]-1-cyclohexyl-2-oxoethyl]-2-methylpyrazole-3-carboxamide is CCC(=O)NC(Cc1ccc(NC(=O)C(NC(=O)c2ccnn2C)C2CCCCC2)cc1)C(=O)N1CCN(Cc2cccc(C#N)c2)CC1.
What is the InChIKey of N-[2-[4-[3-[4-[(3-cyanophenyl)methyl]piperazin-1-yl]-3-oxo-2-(propanoylamino)propyl]anilino]-1-cyclohexyl-2-oxoethyl]-2-methylpyrazole-3-carboxamide?
The InChIKey is PYEYAJCFASVFMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H46N8O4/c1-3-33(46)41-31(37(49)45-20-18-44(19-21-45)25-28-9-7-8-27(22-28)24-38)23-26-12-14-30(15-13-26)40-36(48)34(29-10-5-4-6-11-29)42-35(47)32-16-17-39-43(32)2/h7-9,12-17,22,29,31,34H,3-6,10-11,18-21,23,25H2,1-2H3,(H,40,48)(H,41,46)(H,42,47).
What are the key properties of N-[2-[4-[3-[4-[(3-cyanophenyl)methyl]piperazin-1-yl]-3-oxo-2-(propanoylamino)propyl]anilino]-1-cyclohexyl-2-oxoethyl]-2-methylpyrazole-3-carboxamide?
N-[2-[4-[3-[4-[(3-cyanophenyl)methyl]piperazin-1-yl]-3-oxo-2-(propanoylamino)propyl]anilino]-1-cyclohexyl-2-oxoethyl]-2-methylpyrazole-3-carboxamide has a molecular weight of 666.83 g/mol, XLogP of 3.39, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[3-[4-[(3-cyanophenyl)methyl]piperazin-1-yl]-3-oxo-2-(propanoylamino)propyl]anilino]-1-cyclohexyl-2-oxoethyl]-2-methylpyrazole-3-carboxamide is sourced from PubChem (CID 155024955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).