N-[5-[(3,5-difluorophenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]-2-(2-methoxyethylamino)-4-(4-methylpiperazin-1-yl)benzamide

C29H40F2N6O2 — CID 74398583

IUPACN-[5-[(3,5-difluorophenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]-2-(2-methoxyethylamino)-4-(4-methylpiperazin-1-yl)benzamide
SMILESCOCCNc1cc(N2CCN(C)CC2)ccc1C(=O)NC1NNC2CCC(Cc3cc(F)cc(F)c3)CC21
InChIInChI=1S/C29H40F2N6O2/c1-36-8-10-37(11-9-36)23-4-5-24(27(18-23)32-7-12-39-2)29(38)33-28-25-16-19(3-6-26(25)34-35-28)13-20-14-21(30)17-22(31)15-20/h4-5,14-15,17-19,25-26,28,32,34-35H,3,6-13,16H2,1-2H3,(H,33,38)
InChIKeyVLUTVJUZTTUPHZ-UHFFFAOYSA-N
MW542.68 g/mol
LogP2.97
Rot. Bonds9

About N-[5-[(3,5-difluorophenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]-2-(2-methoxyethylamino)-4-(4-methylpiperazin-1-yl)benzamide

N-[5-[(3,5-difluorophenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]-2-(2-methoxyethylamino)-4-(4-methylpiperazin-1-yl)benzamide (PubChem CID 74398583) has the molecular formula C29H40F2N6O2 and a molecular weight of 542.68 g/mol. Its IUPAC name is N-[5-[(3,5-difluorophenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]-2-(2-methoxyethylamino)-4-(4-methylpiperazin-1-yl)benzamide.

Molecular Properties

Compound NameN-[5-[(3,5-difluorophenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]-2-(2-methoxyethylamino)-4-(4-methylpiperazin-1-yl)benzamide
PubChem CID74398583
Molecular FormulaC29H40F2N6O2
Molecular Weight542.68 g/mol
Exact Mass542.32
IUPAC NameN-[5-[(3,5-difluorophenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]-2-(2-methoxyethylamino)-4-(4-methylpiperazin-1-yl)benzamide
SMILESCOCCNc1cc(N2CCN(C)CC2)ccc1C(=O)NC1NNC2CCC(Cc3cc(F)cc(F)c3)CC21
InChIInChI=1S/C29H40F2N6O2/c1-36-8-10-37(11-9-36)23-4-5-24(27(18-23)32-7-12-39-2)29(38)33-28-25-16-19(3-6-26(25)34-35-28)13-20-14-21(30)17-22(31)15-20/h4-5,14-15,17-19,25-26,28,32,34-35H,3,6-13,16H2,1-2H3,(H,33,38)
InChIKeyVLUTVJUZTTUPHZ-UHFFFAOYSA-N
XLogP2.97
TPSA80.90 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.68
LogP ≤ 52.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[5-[(3,5-difluorophenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]-2-(2-methoxyethylamino)-4-(4-methylpiperazin-1-yl)benzamide 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-[5-[(3,5-difluorophenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]-2-(2-methoxyethylamino)-4-(4-methylpiperazin-1-yl)benzamide?
The IUPAC name of N-[5-[(3,5-difluorophenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]-2-(2-methoxyethylamino)-4-(4-methylpiperazin-1-yl)benzamide (CID 74398583) is N-[5-[(3,5-difluorophenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]-2-(2-methoxyethylamino)-4-(4-methylpiperazin-1-yl)benzamide.
What is the SMILES notation for N-[5-[(3,5-difluorophenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]-2-(2-methoxyethylamino)-4-(4-methylpiperazin-1-yl)benzamide?
The canonical SMILES for N-[5-[(3,5-difluorophenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]-2-(2-methoxyethylamino)-4-(4-methylpiperazin-1-yl)benzamide is COCCNc1cc(N2CCN(C)CC2)ccc1C(=O)NC1NNC2CCC(Cc3cc(F)cc(F)c3)CC21.
What is the InChIKey of N-[5-[(3,5-difluorophenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]-2-(2-methoxyethylamino)-4-(4-methylpiperazin-1-yl)benzamide?
The InChIKey is VLUTVJUZTTUPHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40F2N6O2/c1-36-8-10-37(11-9-36)23-4-5-24(27(18-23)32-7-12-39-2)29(38)33-28-25-16-19(3-6-26(25)34-35-28)13-20-14-21(30)17-22(31)15-20/h4-5,14-15,17-19,25-26,28,32,34-35H,3,6-13,16H2,1-2H3,(H,33,38).
What are the key properties of N-[5-[(3,5-difluorophenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]-2-(2-methoxyethylamino)-4-(4-methylpiperazin-1-yl)benzamide?
N-[5-[(3,5-difluorophenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]-2-(2-methoxyethylamino)-4-(4-methylpiperazin-1-yl)benzamide has a molecular weight of 542.68 g/mol, XLogP of 2.97, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(3,5-difluorophenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]-2-(2-methoxyethylamino)-4-(4-methylpiperazin-1-yl)benzamide is sourced from PubChem (CID 74398583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).