N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-1-(3-methoxypropyl)-6-(4-methylpiperazin-1-yl)indazol-3-amine

C30H33F2N7O — CID 177383187

IUPACN-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-1-(3-methoxypropyl)-6-(4-methylpiperazin-1-yl)indazol-3-amine
SMILESCOCCCn1nc(Nc2n[nH]c3ccc(Cc4cc(F)cc(F)c4)cc23)c2ccc(N3CCN(C)CC3)cc21
InChIInChI=1S/C30H33F2N7O/c1-37-9-11-38(12-10-37)24-5-6-25-28(19-24)39(8-3-13-40-2)36-30(25)33-29-26-17-20(4-7-27(26)34-35-29)14-21-15-22(31)18-23(32)16-21/h4-7,15-19H,3,8-14H2,1-2H3,(H2,33,34,35,36)
InChIKeyVCZZFSMQKWUKCZ-UHFFFAOYSA-N
MW545.64 g/mol
LogP5.31
Rot. Bonds9

About N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-1-(3-methoxypropyl)-6-(4-methylpiperazin-1-yl)indazol-3-amine

N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-1-(3-methoxypropyl)-6-(4-methylpiperazin-1-yl)indazol-3-amine (PubChem CID 177383187) has the molecular formula C30H33F2N7O and a molecular weight of 545.64 g/mol. Its IUPAC name is N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-1-(3-methoxypropyl)-6-(4-methylpiperazin-1-yl)indazol-3-amine.

Molecular Properties

Compound NameN-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-1-(3-methoxypropyl)-6-(4-methylpiperazin-1-yl)indazol-3-amine
PubChem CID177383187
Molecular FormulaC30H33F2N7O
Molecular Weight545.64 g/mol
Exact Mass545.27
IUPAC NameN-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-1-(3-methoxypropyl)-6-(4-methylpiperazin-1-yl)indazol-3-amine
SMILESCOCCCn1nc(Nc2n[nH]c3ccc(Cc4cc(F)cc(F)c4)cc23)c2ccc(N3CCN(C)CC3)cc21
InChIInChI=1S/C30H33F2N7O/c1-37-9-11-38(12-10-37)24-5-6-25-28(19-24)39(8-3-13-40-2)36-30(25)33-29-26-17-20(4-7-27(26)34-35-29)14-21-15-22(31)18-23(32)16-21/h4-7,15-19H,3,8-14H2,1-2H3,(H2,33,34,35,36)
InChIKeyVCZZFSMQKWUKCZ-UHFFFAOYSA-N
XLogP5.31
TPSA74.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.64
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-1-(3-methoxypropyl)-6-(4-methylpiperazin-1-yl)indazol-3-amine 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]-1H-indazol-3-yl]-1-(3-methoxypropyl)-6-(4-methylpiperazin-1-yl)indazol-3-amine?
The IUPAC name of N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-1-(3-methoxypropyl)-6-(4-methylpiperazin-1-yl)indazol-3-amine (CID 177383187) is N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-1-(3-methoxypropyl)-6-(4-methylpiperazin-1-yl)indazol-3-amine.
What is the SMILES notation for N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-1-(3-methoxypropyl)-6-(4-methylpiperazin-1-yl)indazol-3-amine?
The canonical SMILES for N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-1-(3-methoxypropyl)-6-(4-methylpiperazin-1-yl)indazol-3-amine is COCCCn1nc(Nc2n[nH]c3ccc(Cc4cc(F)cc(F)c4)cc23)c2ccc(N3CCN(C)CC3)cc21.
What is the InChIKey of N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-1-(3-methoxypropyl)-6-(4-methylpiperazin-1-yl)indazol-3-amine?
The InChIKey is VCZZFSMQKWUKCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33F2N7O/c1-37-9-11-38(12-10-37)24-5-6-25-28(19-24)39(8-3-13-40-2)36-30(25)33-29-26-17-20(4-7-27(26)34-35-29)14-21-15-22(31)18-23(32)16-21/h4-7,15-19H,3,8-14H2,1-2H3,(H2,33,34,35,36).
What are the key properties of N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-1-(3-methoxypropyl)-6-(4-methylpiperazin-1-yl)indazol-3-amine?
N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-1-(3-methoxypropyl)-6-(4-methylpiperazin-1-yl)indazol-3-amine has a molecular weight of 545.64 g/mol, XLogP of 5.31, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-1-(3-methoxypropyl)-6-(4-methylpiperazin-1-yl)indazol-3-amine is sourced from PubChem (CID 177383187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).