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

C32H37F2N5O3 — CID 58513791

IUPACN-[5-[(3,5-difluorophenyl)methoxy]-1H-indazol-3-yl]-2-(3-methoxy-2,2-dimethylpropyl)-4-(4-methylpiperazin-1-yl)benzamide
SMILESCOCC(C)(C)Cc1cc(N2CCN(C)CC2)ccc1C(=O)Nc1n[nH]c2ccc(OCc3cc(F)cc(F)c3)cc12
InChIInChI=1S/C32H37F2N5O3/c1-32(2,20-41-4)18-22-15-25(39-11-9-38(3)10-12-39)5-7-27(22)31(40)35-30-28-17-26(6-8-29(28)36-37-30)42-19-21-13-23(33)16-24(34)14-21/h5-8,13-17H,9-12,18-20H2,1-4H3,(H2,35,36,37,40)
InChIKeyRMBKOUVQWBFFIU-UHFFFAOYSA-N
MW577.68 g/mol
LogP5.64
Rot. Bonds10

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

N-[5-[(3,5-difluorophenyl)methoxy]-1H-indazol-3-yl]-2-(3-methoxy-2,2-dimethylpropyl)-4-(4-methylpiperazin-1-yl)benzamide (PubChem CID 58513791) has the molecular formula C32H37F2N5O3 and a molecular weight of 577.68 g/mol. Its IUPAC name is N-[5-[(3,5-difluorophenyl)methoxy]-1H-indazol-3-yl]-2-(3-methoxy-2,2-dimethylpropyl)-4-(4-methylpiperazin-1-yl)benzamide.

Molecular Properties

Compound NameN-[5-[(3,5-difluorophenyl)methoxy]-1H-indazol-3-yl]-2-(3-methoxy-2,2-dimethylpropyl)-4-(4-methylpiperazin-1-yl)benzamide
PubChem CID58513791
Molecular FormulaC32H37F2N5O3
Molecular Weight577.68 g/mol
Exact Mass577.29
IUPAC NameN-[5-[(3,5-difluorophenyl)methoxy]-1H-indazol-3-yl]-2-(3-methoxy-2,2-dimethylpropyl)-4-(4-methylpiperazin-1-yl)benzamide
SMILESCOCC(C)(C)Cc1cc(N2CCN(C)CC2)ccc1C(=O)Nc1n[nH]c2ccc(OCc3cc(F)cc(F)c3)cc12
InChIInChI=1S/C32H37F2N5O3/c1-32(2,20-41-4)18-22-15-25(39-11-9-38(3)10-12-39)5-7-27(22)31(40)35-30-28-17-26(6-8-29(28)36-37-30)42-19-21-13-23(33)16-24(34)14-21/h5-8,13-17H,9-12,18-20H2,1-4H3,(H2,35,36,37,40)
InChIKeyRMBKOUVQWBFFIU-UHFFFAOYSA-N
XLogP5.64
TPSA82.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.68
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[5-[(3,5-difluorophenyl)methoxy]-1H-indazol-3-yl]-2-[(1-methoxy-2-methylpropan-2-yl)amino]-4-(4-methylpiperazin-1-yl)benzamide
CID 46244746
N-[5-[(3,5-difluorophenyl)methoxy]-1H-indazol-3-yl]-2-(4-methoxybutyl)-4-(4-methylpiperazin-1-yl)benzamide
CID 58513769
ethyl 4-[2-[[5-[(3,5-difluorophenyl)methoxy]-1H-indazol-3-yl]carbamoyl]-5-(4-methylpiperazin-1-yl)anilino]piperidine-1-carboxylate
CID 46244747
N-[5-[(2,5-difluorophenyl)methoxy]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylmethyl)benzamide
CID 58513770
4-(4-methylpiperazin-1-yl)-N-(5-phenylmethoxy-1H-indazol-3-yl)benzamide
CID 46244124
4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)-N-(5-phenylmethoxy-1H-indazol-3-yl)benzamide
CID 46244209
2-[2-[tert-butyl(dimethyl)silyl]oxyethylamino]-N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide
CID 68671892
4-amino-N-[5-[(3,5-difluorophenyl)methoxy]-1H-indazol-3-yl]benzamide
CID 46244302
N-[5-[(2-chloro-3,6-difluorophenyl)methoxy]-1H-indazol-3-yl]-3-(4-methylpiperazin-1-yl)benzamide
CID 46245012
N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(spiro[2.5]octan-6-ylamino)benzamide
CID 158328882
N-[5-[(3,5-difluorophenyl)methoxy]-1H-indazol-3-yl]-3-ethylbenzamide
CID 70669783
N-[5-[(3-fluorophenyl)methyl]-1H-indazol-3-yl]-2-(3-fluoropropylamino)-4-(4-methylpiperazin-1-yl)benzamide
CID 25174242

Frequently Asked Questions

What is the IUPAC name of N-[5-[(3,5-difluorophenyl)methoxy]-1H-indazol-3-yl]-2-(3-methoxy-2,2-dimethylpropyl)-4-(4-methylpiperazin-1-yl)benzamide?
The IUPAC name of N-[5-[(3,5-difluorophenyl)methoxy]-1H-indazol-3-yl]-2-(3-methoxy-2,2-dimethylpropyl)-4-(4-methylpiperazin-1-yl)benzamide (CID 58513791) is N-[5-[(3,5-difluorophenyl)methoxy]-1H-indazol-3-yl]-2-(3-methoxy-2,2-dimethylpropyl)-4-(4-methylpiperazin-1-yl)benzamide.
What is the SMILES notation for N-[5-[(3,5-difluorophenyl)methoxy]-1H-indazol-3-yl]-2-(3-methoxy-2,2-dimethylpropyl)-4-(4-methylpiperazin-1-yl)benzamide?
The canonical SMILES for N-[5-[(3,5-difluorophenyl)methoxy]-1H-indazol-3-yl]-2-(3-methoxy-2,2-dimethylpropyl)-4-(4-methylpiperazin-1-yl)benzamide is COCC(C)(C)Cc1cc(N2CCN(C)CC2)ccc1C(=O)Nc1n[nH]c2ccc(OCc3cc(F)cc(F)c3)cc12.
What is the InChIKey of N-[5-[(3,5-difluorophenyl)methoxy]-1H-indazol-3-yl]-2-(3-methoxy-2,2-dimethylpropyl)-4-(4-methylpiperazin-1-yl)benzamide?
The InChIKey is RMBKOUVQWBFFIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37F2N5O3/c1-32(2,20-41-4)18-22-15-25(39-11-9-38(3)10-12-39)5-7-27(22)31(40)35-30-28-17-26(6-8-29(28)36-37-30)42-19-21-13-23(33)16-24(34)14-21/h5-8,13-17H,9-12,18-20H2,1-4H3,(H2,35,36,37,40).
What are the key properties of N-[5-[(3,5-difluorophenyl)methoxy]-1H-indazol-3-yl]-2-(3-methoxy-2,2-dimethylpropyl)-4-(4-methylpiperazin-1-yl)benzamide?
N-[5-[(3,5-difluorophenyl)methoxy]-1H-indazol-3-yl]-2-(3-methoxy-2,2-dimethylpropyl)-4-(4-methylpiperazin-1-yl)benzamide has a molecular weight of 577.68 g/mol, XLogP of 5.64, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(3,5-difluorophenyl)methoxy]-1H-indazol-3-yl]-2-(3-methoxy-2,2-dimethylpropyl)-4-(4-methylpiperazin-1-yl)benzamide is sourced from PubChem (CID 58513791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).