N-[5-[2-(3,5-difluorophenyl)ethyl]-1H-indazol-3-yl]-2-(2-methoxyethylamino)-4-(4-methylpiperazin-1-yl)benzamide

C30H34F2N6O2 — CID 25175552

IUPACN-[5-[2-(3,5-difluorophenyl)ethyl]-1H-indazol-3-yl]-2-(2-methoxyethylamino)-4-(4-methylpiperazin-1-yl)benzamide
SMILESCOCCNc1cc(N2CCN(C)CC2)ccc1C(=O)Nc1n[nH]c2ccc(CCc3cc(F)cc(F)c3)cc12
InChIInChI=1S/C30H34F2N6O2/c1-37-10-12-38(13-11-37)24-6-7-25(28(19-24)33-9-14-40-2)30(39)34-29-26-17-20(5-8-27(26)35-36-29)3-4-21-15-22(31)18-23(32)16-21/h5-8,15-19,33H,3-4,9-14H2,1-2H3,(H2,34,35,36,39)
InChIKeyIOAGUMOMNKLZCP-UHFFFAOYSA-N
MW548.64 g/mol
LogP4.69
Rot. Bonds10

About N-[5-[2-(3,5-difluorophenyl)ethyl]-1H-indazol-3-yl]-2-(2-methoxyethylamino)-4-(4-methylpiperazin-1-yl)benzamide

N-[5-[2-(3,5-difluorophenyl)ethyl]-1H-indazol-3-yl]-2-(2-methoxyethylamino)-4-(4-methylpiperazin-1-yl)benzamide (PubChem CID 25175552) has the molecular formula C30H34F2N6O2 and a molecular weight of 548.64 g/mol. Its IUPAC name is N-[5-[2-(3,5-difluorophenyl)ethyl]-1H-indazol-3-yl]-2-(2-methoxyethylamino)-4-(4-methylpiperazin-1-yl)benzamide.

Molecular Properties

Compound NameN-[5-[2-(3,5-difluorophenyl)ethyl]-1H-indazol-3-yl]-2-(2-methoxyethylamino)-4-(4-methylpiperazin-1-yl)benzamide
PubChem CID25175552
Molecular FormulaC30H34F2N6O2
Molecular Weight548.64 g/mol
Exact Mass548.27
IUPAC NameN-[5-[2-(3,5-difluorophenyl)ethyl]-1H-indazol-3-yl]-2-(2-methoxyethylamino)-4-(4-methylpiperazin-1-yl)benzamide
SMILESCOCCNc1cc(N2CCN(C)CC2)ccc1C(=O)Nc1n[nH]c2ccc(CCc3cc(F)cc(F)c3)cc12
InChIInChI=1S/C30H34F2N6O2/c1-37-10-12-38(13-11-37)24-6-7-25(28(19-24)33-9-14-40-2)30(39)34-29-26-17-20(5-8-27(26)35-36-29)3-4-21-15-22(31)18-23(32)16-21/h5-8,15-19,33H,3-4,9-14H2,1-2H3,(H2,34,35,36,39)
InChIKeyIOAGUMOMNKLZCP-UHFFFAOYSA-N
XLogP4.69
TPSA85.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.64
LogP ≤ 54.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[5-[2-(3,5-difluorophenyl)ethyl]-1H-indazol-3-yl]-2-(2-methoxyethylamino)-4-(4-methylpiperazin-1-yl)benzamide?
The IUPAC name of N-[5-[2-(3,5-difluorophenyl)ethyl]-1H-indazol-3-yl]-2-(2-methoxyethylamino)-4-(4-methylpiperazin-1-yl)benzamide (CID 25175552) is N-[5-[2-(3,5-difluorophenyl)ethyl]-1H-indazol-3-yl]-2-(2-methoxyethylamino)-4-(4-methylpiperazin-1-yl)benzamide.
What is the SMILES notation for N-[5-[2-(3,5-difluorophenyl)ethyl]-1H-indazol-3-yl]-2-(2-methoxyethylamino)-4-(4-methylpiperazin-1-yl)benzamide?
The canonical SMILES for N-[5-[2-(3,5-difluorophenyl)ethyl]-1H-indazol-3-yl]-2-(2-methoxyethylamino)-4-(4-methylpiperazin-1-yl)benzamide is COCCNc1cc(N2CCN(C)CC2)ccc1C(=O)Nc1n[nH]c2ccc(CCc3cc(F)cc(F)c3)cc12.
What is the InChIKey of N-[5-[2-(3,5-difluorophenyl)ethyl]-1H-indazol-3-yl]-2-(2-methoxyethylamino)-4-(4-methylpiperazin-1-yl)benzamide?
The InChIKey is IOAGUMOMNKLZCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34F2N6O2/c1-37-10-12-38(13-11-37)24-6-7-25(28(19-24)33-9-14-40-2)30(39)34-29-26-17-20(5-8-27(26)35-36-29)3-4-21-15-22(31)18-23(32)16-21/h5-8,15-19,33H,3-4,9-14H2,1-2H3,(H2,34,35,36,39).
What are the key properties of N-[5-[2-(3,5-difluorophenyl)ethyl]-1H-indazol-3-yl]-2-(2-methoxyethylamino)-4-(4-methylpiperazin-1-yl)benzamide?
N-[5-[2-(3,5-difluorophenyl)ethyl]-1H-indazol-3-yl]-2-(2-methoxyethylamino)-4-(4-methylpiperazin-1-yl)benzamide has a molecular weight of 548.64 g/mol, XLogP of 4.69, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-(3,5-difluorophenyl)ethyl]-1H-indazol-3-yl]-2-(2-methoxyethylamino)-4-(4-methylpiperazin-1-yl)benzamide is sourced from PubChem (CID 25175552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).