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

C27H27F2N7 — CID 177383210

IUPAC5-[(3,5-difluorophenyl)methyl]-N-[6-(4-methyl-1,4-diazepan-1-yl)-1H-indazol-3-yl]-1H-indazol-3-amine
SMILESCN1CCCN(c2ccc3c(Nc4n[nH]c5ccc(Cc6cc(F)cc(F)c6)cc45)n[nH]c3c2)CC1
InChIInChI=1S/C27H27F2N7/c1-35-7-2-8-36(10-9-35)21-4-5-22-25(16-21)32-33-26(22)30-27-23-14-17(3-6-24(23)31-34-27)11-18-12-19(28)15-20(29)13-18/h3-6,12-16H,2,7-11H2,1H3,(H3,30,31,32,33,34)
InChIKeyMXXTYUZWSCHXHO-UHFFFAOYSA-N
MW487.56 g/mol
LogP5.19
Rot. Bonds5

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

5-[(3,5-difluorophenyl)methyl]-N-[6-(4-methyl-1,4-diazepan-1-yl)-1H-indazol-3-yl]-1H-indazol-3-amine (PubChem CID 177383210) has the molecular formula C27H27F2N7 and a molecular weight of 487.56 g/mol. Its IUPAC name is 5-[(3,5-difluorophenyl)methyl]-N-[6-(4-methyl-1,4-diazepan-1-yl)-1H-indazol-3-yl]-1H-indazol-3-amine.

Molecular Properties

Compound Name5-[(3,5-difluorophenyl)methyl]-N-[6-(4-methyl-1,4-diazepan-1-yl)-1H-indazol-3-yl]-1H-indazol-3-amine
PubChem CID177383210
Molecular FormulaC27H27F2N7
Molecular Weight487.56 g/mol
Exact Mass487.23
IUPAC Name5-[(3,5-difluorophenyl)methyl]-N-[6-(4-methyl-1,4-diazepan-1-yl)-1H-indazol-3-yl]-1H-indazol-3-amine
SMILESCN1CCCN(c2ccc3c(Nc4n[nH]c5ccc(Cc6cc(F)cc(F)c6)cc45)n[nH]c3c2)CC1
InChIInChI=1S/C27H27F2N7/c1-35-7-2-8-36(10-9-35)21-4-5-22-25(16-21)32-33-26(22)30-27-23-14-17(3-6-24(23)31-34-27)11-18-12-19(28)15-20(29)13-18/h3-6,12-16H,2,7-11H2,1H3,(H3,30,31,32,33,34)
InChIKeyMXXTYUZWSCHXHO-UHFFFAOYSA-N
XLogP5.19
TPSA75.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.56
LogP ≤ 55.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

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
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
N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-2-(oxan-4-ylamino)-4-[4-(trideuteriomethyl)piperazin-1-yl]benzamide
CID 146444351
N-[5-[(3-fluorophenyl)methyl]-1H-indazol-3-yl]-2-(3-fluoropropylamino)-4-(4-methylpiperazin-1-yl)benzamide
CID 25174242
N-[5-[(3-fluorophenyl)methyl]-1H-indazol-3-yl]-2-[2-methoxyethyl(methoxymethyl)amino]-4-(4-methylpiperazin-1-yl)benzamide
CID 91495114
N-[5-[(2,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxetan-3-ylmethylamino)benzamide
CID 156869918
N-[5-[(3,5-difluorophenyl)methyl]-6-(4-hydroxy-3-methylphenyl)-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide
CID 137123725
N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]-4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]benzamide
CID 156767368
N-[5-[(3,5-difluorophenyl)methyl]-1H-indol-3-yl]-2-(methanesulfonamido)-4-(4-methylpiperazin-1-yl)benzamide
CID 155365230
N-[5-[(3,5-difluorophenyl)methyl]-6-(3-hydroxyphenyl)-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide
CID 121418191
tert-butyl 3-[[4-[4-[[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]carbamoyl]-3-(oxan-4-ylamino)phenyl]piperazin-1-yl]methyl]azetidine-1-carboxylate
CID 167435784
tert-butyl 3-[4-[4-[[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]carbamoyl]-3-(oxan-4-ylamino)phenyl]piperazin-1-yl]azetidine-1-carboxylate
CID 167435622

Frequently Asked Questions

What is the IUPAC name of 5-[(3,5-difluorophenyl)methyl]-N-[6-(4-methyl-1,4-diazepan-1-yl)-1H-indazol-3-yl]-1H-indazol-3-amine?
The IUPAC name of 5-[(3,5-difluorophenyl)methyl]-N-[6-(4-methyl-1,4-diazepan-1-yl)-1H-indazol-3-yl]-1H-indazol-3-amine (CID 177383210) is 5-[(3,5-difluorophenyl)methyl]-N-[6-(4-methyl-1,4-diazepan-1-yl)-1H-indazol-3-yl]-1H-indazol-3-amine.
What is the SMILES notation for 5-[(3,5-difluorophenyl)methyl]-N-[6-(4-methyl-1,4-diazepan-1-yl)-1H-indazol-3-yl]-1H-indazol-3-amine?
The canonical SMILES for 5-[(3,5-difluorophenyl)methyl]-N-[6-(4-methyl-1,4-diazepan-1-yl)-1H-indazol-3-yl]-1H-indazol-3-amine is CN1CCCN(c2ccc3c(Nc4n[nH]c5ccc(Cc6cc(F)cc(F)c6)cc45)n[nH]c3c2)CC1.
What is the InChIKey of 5-[(3,5-difluorophenyl)methyl]-N-[6-(4-methyl-1,4-diazepan-1-yl)-1H-indazol-3-yl]-1H-indazol-3-amine?
The InChIKey is MXXTYUZWSCHXHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F2N7/c1-35-7-2-8-36(10-9-35)21-4-5-22-25(16-21)32-33-26(22)30-27-23-14-17(3-6-24(23)31-34-27)11-18-12-19(28)15-20(29)13-18/h3-6,12-16H,2,7-11H2,1H3,(H3,30,31,32,33,34).
What are the key properties of 5-[(3,5-difluorophenyl)methyl]-N-[6-(4-methyl-1,4-diazepan-1-yl)-1H-indazol-3-yl]-1H-indazol-3-amine?
5-[(3,5-difluorophenyl)methyl]-N-[6-(4-methyl-1,4-diazepan-1-yl)-1H-indazol-3-yl]-1H-indazol-3-amine has a molecular weight of 487.56 g/mol, XLogP of 5.19, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,5-difluorophenyl)methyl]-N-[6-(4-methyl-1,4-diazepan-1-yl)-1H-indazol-3-yl]-1H-indazol-3-amine is sourced from PubChem (CID 177383210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).