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

C31H36F2N6O2 — CID 25175718

IUPACN-[5-[2-(3,5-difluorophenyl)propan-2-yl]-1H-indazol-3-yl]-2-(2-methoxyethylamino)-4-(4-methylpiperazin-1-yl)benzamide
SMILESCOCCNc1cc(N2CCN(C)CC2)ccc1C(=O)Nc1n[nH]c2ccc(C(C)(C)c3cc(F)cc(F)c3)cc12
InChIInChI=1S/C31H36F2N6O2/c1-31(2,21-15-22(32)18-23(33)16-21)20-5-8-27-26(17-20)29(37-36-27)35-30(40)25-7-6-24(19-28(25)34-9-14-41-4)39-12-10-38(3)11-13-39/h5-8,15-19,34H,9-14H2,1-4H3,(H2,35,36,37,40)
InChIKeyYUDJHWUIASIUFJ-UHFFFAOYSA-N
MW562.67 g/mol
LogP5.23
Rot. Bonds9

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

N-[5-[2-(3,5-difluorophenyl)propan-2-yl]-1H-indazol-3-yl]-2-(2-methoxyethylamino)-4-(4-methylpiperazin-1-yl)benzamide (PubChem CID 25175718) has the molecular formula C31H36F2N6O2 and a molecular weight of 562.67 g/mol. Its IUPAC name is N-[5-[2-(3,5-difluorophenyl)propan-2-yl]-1H-indazol-3-yl]-2-(2-methoxyethylamino)-4-(4-methylpiperazin-1-yl)benzamide.

Molecular Properties

Compound NameN-[5-[2-(3,5-difluorophenyl)propan-2-yl]-1H-indazol-3-yl]-2-(2-methoxyethylamino)-4-(4-methylpiperazin-1-yl)benzamide
PubChem CID25175718
Molecular FormulaC31H36F2N6O2
Molecular Weight562.67 g/mol
Exact Mass562.29
IUPAC NameN-[5-[2-(3,5-difluorophenyl)propan-2-yl]-1H-indazol-3-yl]-2-(2-methoxyethylamino)-4-(4-methylpiperazin-1-yl)benzamide
SMILESCOCCNc1cc(N2CCN(C)CC2)ccc1C(=O)Nc1n[nH]c2ccc(C(C)(C)c3cc(F)cc(F)c3)cc12
InChIInChI=1S/C31H36F2N6O2/c1-31(2,21-15-22(32)18-23(33)16-21)20-5-8-27-26(17-20)29(37-36-27)35-30(40)25-7-6-24(19-28(25)34-9-14-41-4)39-12-10-38(3)11-13-39/h5-8,15-19,34H,9-14H2,1-4H3,(H2,35,36,37,40)
InChIKeyYUDJHWUIASIUFJ-UHFFFAOYSA-N
XLogP5.23
TPSA85.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.67
LogP ≤ 55.23
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)propan-2-yl]-1H-indazol-3-yl]-2-(2-methoxyethylamino)-4-(4-methylpiperazin-1-yl)benzamide?
The IUPAC name of N-[5-[2-(3,5-difluorophenyl)propan-2-yl]-1H-indazol-3-yl]-2-(2-methoxyethylamino)-4-(4-methylpiperazin-1-yl)benzamide (CID 25175718) is N-[5-[2-(3,5-difluorophenyl)propan-2-yl]-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)propan-2-yl]-1H-indazol-3-yl]-2-(2-methoxyethylamino)-4-(4-methylpiperazin-1-yl)benzamide?
The canonical SMILES for N-[5-[2-(3,5-difluorophenyl)propan-2-yl]-1H-indazol-3-yl]-2-(2-methoxyethylamino)-4-(4-methylpiperazin-1-yl)benzamide is COCCNc1cc(N2CCN(C)CC2)ccc1C(=O)Nc1n[nH]c2ccc(C(C)(C)c3cc(F)cc(F)c3)cc12.
What is the InChIKey of N-[5-[2-(3,5-difluorophenyl)propan-2-yl]-1H-indazol-3-yl]-2-(2-methoxyethylamino)-4-(4-methylpiperazin-1-yl)benzamide?
The InChIKey is YUDJHWUIASIUFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36F2N6O2/c1-31(2,21-15-22(32)18-23(33)16-21)20-5-8-27-26(17-20)29(37-36-27)35-30(40)25-7-6-24(19-28(25)34-9-14-41-4)39-12-10-38(3)11-13-39/h5-8,15-19,34H,9-14H2,1-4H3,(H2,35,36,37,40).
What are the key properties of N-[5-[2-(3,5-difluorophenyl)propan-2-yl]-1H-indazol-3-yl]-2-(2-methoxyethylamino)-4-(4-methylpiperazin-1-yl)benzamide?
N-[5-[2-(3,5-difluorophenyl)propan-2-yl]-1H-indazol-3-yl]-2-(2-methoxyethylamino)-4-(4-methylpiperazin-1-yl)benzamide has a molecular weight of 562.67 g/mol, XLogP of 5.23, 9 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)propan-2-yl]-1H-indazol-3-yl]-2-(2-methoxyethylamino)-4-(4-methylpiperazin-1-yl)benzamide is sourced from PubChem (CID 25175718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).