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

C27H27F2N5O2 — CID 25175226

IUPACN-[5-[(3,5-difluorophenyl)-methoxymethyl]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide
SMILESCOC(c1cc(F)cc(F)c1)c1ccc2[nH]nc(NC(=O)c3ccc(N4CCN(C)CC4)cc3)c2c1
InChIInChI=1S/C27H27F2N5O2/c1-33-9-11-34(12-10-33)22-6-3-17(4-7-22)27(35)30-26-23-15-18(5-8-24(23)31-32-26)25(36-2)19-13-20(28)16-21(29)14-19/h3-8,13-16,25H,9-12H2,1-2H3,(H2,30,31,32,35)
InChIKeyAOYMQJKZBSTGSM-UHFFFAOYSA-N
MW491.54 g/mol
LogP4.58
Rot. Bonds6

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

N-[5-[(3,5-difluorophenyl)-methoxymethyl]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide (PubChem CID 25175226) has the molecular formula C27H27F2N5O2 and a molecular weight of 491.54 g/mol. Its IUPAC name is N-[5-[(3,5-difluorophenyl)-methoxymethyl]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide.

Molecular Properties

Compound NameN-[5-[(3,5-difluorophenyl)-methoxymethyl]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide
PubChem CID25175226
Molecular FormulaC27H27F2N5O2
Molecular Weight491.54 g/mol
Exact Mass491.21
IUPAC NameN-[5-[(3,5-difluorophenyl)-methoxymethyl]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide
SMILESCOC(c1cc(F)cc(F)c1)c1ccc2[nH]nc(NC(=O)c3ccc(N4CCN(C)CC4)cc3)c2c1
InChIInChI=1S/C27H27F2N5O2/c1-33-9-11-34(12-10-33)22-6-3-17(4-7-22)27(35)30-26-23-15-18(5-8-24(23)31-32-26)25(36-2)19-13-20(28)16-21(29)14-19/h3-8,13-16,25H,9-12H2,1-2H3,(H2,30,31,32,35)
InChIKeyAOYMQJKZBSTGSM-UHFFFAOYSA-N
XLogP4.58
TPSA73.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.54
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

Entrectinib
CID 25141092
N-[5-(3,5-Difluorobenzyl)-1h-Indazol-3-Yl]-2-[(4-Hydroxycyclohexyl)amino]-4-(4-Methylpiperazin-1-Yl) Benzamide
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4-(4-ethylpiperazin-1-yl)-N-[6-(2-fluoro-3-methoxyphenyl)-1H-indazol-3-yl]benzamide
CID 91827382
4-(4-Ethylpiperazin-1-Yl)-N-[6-(3-Methoxyphenyl)-2h-Indazol-3-Yl]benzamide
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N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-2-(2-fluoroethylamino)-4-(4-methylpiperazin-1-yl)benzamide
CID 25174241
N-(5-(3,5-difluorobenzyl)-1H-indazol-3-yl)-4-(4-methylpiperazin-1-yl)-2-(phenylamino)benzamide
CID 25174394
N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide
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2-Amino-N-(5-(3,5-difluorobenzyl)-1H-indazol-3-yl)-4-(4-methylpiperazin-1-yl)benzamide
CID 25175860
N-(5-(3-fluorobenzyl)-1H-indazol-3-yl)-4-(4-methylpiperazin-1-yl)-2-(tetrahydro-2H-pyran-4-ylamino)benzamide
CID 25175861
N-(5-(2,5-difluorobenzyl)-1H-indazol-3-yl)-4-(4-methylpiperazin-1-yl)-2-(tetrahydro-2H-pyran-4-ylamino)benzamide
CID 25175862
Entrectinib metabolite M5
CID 25176014
N-(5-(3,5-difluorobenzyl)-1H-indazol-3-yl)-2-(benzylamino)-4-(4-methylpiperazin-1-yl)benzamide
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Frequently Asked Questions

What is the IUPAC name of N-[5-[(3,5-difluorophenyl)-methoxymethyl]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide?
The IUPAC name of N-[5-[(3,5-difluorophenyl)-methoxymethyl]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide (CID 25175226) is N-[5-[(3,5-difluorophenyl)-methoxymethyl]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide.
What is the SMILES notation for N-[5-[(3,5-difluorophenyl)-methoxymethyl]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide?
The canonical SMILES for N-[5-[(3,5-difluorophenyl)-methoxymethyl]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide is COC(c1cc(F)cc(F)c1)c1ccc2[nH]nc(NC(=O)c3ccc(N4CCN(C)CC4)cc3)c2c1.
What is the InChIKey of N-[5-[(3,5-difluorophenyl)-methoxymethyl]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide?
The InChIKey is AOYMQJKZBSTGSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F2N5O2/c1-33-9-11-34(12-10-33)22-6-3-17(4-7-22)27(35)30-26-23-15-18(5-8-24(23)31-32-26)25(36-2)19-13-20(28)16-21(29)14-19/h3-8,13-16,25H,9-12H2,1-2H3,(H2,30,31,32,35).
What are the key properties of N-[5-[(3,5-difluorophenyl)-methoxymethyl]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide?
N-[5-[(3,5-difluorophenyl)-methoxymethyl]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide has a molecular weight of 491.54 g/mol, XLogP of 4.58, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(3,5-difluorophenyl)-methoxymethyl]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide is sourced from PubChem (CID 25175226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).