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

C29H29F2N7O — CID 177383190

IUPACN-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-6-(4-methylpiperazin-1-yl)-1-(oxetan-3-yl)indazol-3-amine
SMILESCN1CCN(c2ccc3c(Nc4n[nH]c5ccc(Cc6cc(F)cc(F)c6)cc45)nn(C4COC4)c3c2)CC1
InChIInChI=1S/C29H29F2N7O/c1-36-6-8-37(9-7-36)22-3-4-24-27(15-22)38(23-16-39-17-23)35-29(24)32-28-25-13-18(2-5-26(25)33-34-28)10-19-11-20(30)14-21(31)12-19/h2-5,11-15,23H,6-10,16-17H2,1H3,(H2,32,33,34,35)
InChIKeyAJIHOGXFBFSFKE-UHFFFAOYSA-N
MW529.60 g/mol
LogP4.85
Rot. Bonds6

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

N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-6-(4-methylpiperazin-1-yl)-1-(oxetan-3-yl)indazol-3-amine (PubChem CID 177383190) has the molecular formula C29H29F2N7O and a molecular weight of 529.60 g/mol. Its IUPAC name is N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-6-(4-methylpiperazin-1-yl)-1-(oxetan-3-yl)indazol-3-amine.

Molecular Properties

Compound NameN-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-6-(4-methylpiperazin-1-yl)-1-(oxetan-3-yl)indazol-3-amine
PubChem CID177383190
Molecular FormulaC29H29F2N7O
Molecular Weight529.60 g/mol
Exact Mass529.24
IUPAC NameN-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-6-(4-methylpiperazin-1-yl)-1-(oxetan-3-yl)indazol-3-amine
SMILESCN1CCN(c2ccc3c(Nc4n[nH]c5ccc(Cc6cc(F)cc(F)c6)cc45)nn(C4COC4)c3c2)CC1
InChIInChI=1S/C29H29F2N7O/c1-36-6-8-37(9-7-36)22-3-4-24-27(15-22)38(23-16-39-17-23)35-29(24)32-28-25-13-18(2-5-26(25)33-34-28)10-19-11-20(30)14-21(31)12-19/h2-5,11-15,23H,6-10,16-17H2,1H3,(H2,32,33,34,35)
InChIKeyAJIHOGXFBFSFKE-UHFFFAOYSA-N
XLogP4.85
TPSA74.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.60
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

5-[(3,5-difluorophenyl)methyl]-N-[6-(4-methylpiperazin-1-yl)-1H-indazol-3-yl]-1H-indazol-3-amine
CID 177383183
N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-6-(4-methylpiperazin-1-yl)-1-propan-2-ylindazol-3-amine
CID 177383184
2-[3-[[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]amino]-6-(4-methylpiperazin-1-yl)indazol-1-yl]ethanol
CID 177383185
N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-1-(2-methoxyethyl)-6-(4-methylpiperazin-1-yl)indazol-3-amine
CID 177383186
N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-1-(3-methoxypropyl)-6-(4-methylpiperazin-1-yl)indazol-3-amine
CID 177383187
2-[3-[[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]amino]-6-(4-methylpiperazin-1-yl)indazol-1-yl]acetamide
CID 177383188
N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-1-[3-methoxy-2-(methoxymethyl)propyl]-6-(4-methylpiperazin-1-yl)indazol-3-amine
CID 177383189
1-(azetidin-3-ylmethyl)-N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-6-(4-methylpiperazin-1-yl)indazol-3-amine
CID 177383191
tert-butyl 3-[[3-[[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]amino]-6-(4-methylpiperazin-1-yl)indazol-1-yl]methyl]azetidine-1-carboxylate
CID 177383192
N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-6-(4-methylpiperazin-1-yl)-1-(oxan-4-yl)indazol-3-amine
CID 177383193
N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-6-(4-methylpiperazin-1-yl)-1-(oxan-4-ylmethyl)indazol-3-amine
CID 177383194
4-[[3-[[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]amino]-6-(4-methylpiperazin-1-yl)indazol-1-yl]methyl]cyclohexan-1-ol
CID 177383195

Frequently Asked Questions

What is the IUPAC name of N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-6-(4-methylpiperazin-1-yl)-1-(oxetan-3-yl)indazol-3-amine?
The IUPAC name of N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-6-(4-methylpiperazin-1-yl)-1-(oxetan-3-yl)indazol-3-amine (CID 177383190) is N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-6-(4-methylpiperazin-1-yl)-1-(oxetan-3-yl)indazol-3-amine.
What is the SMILES notation for N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-6-(4-methylpiperazin-1-yl)-1-(oxetan-3-yl)indazol-3-amine?
The canonical SMILES for N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-6-(4-methylpiperazin-1-yl)-1-(oxetan-3-yl)indazol-3-amine is CN1CCN(c2ccc3c(Nc4n[nH]c5ccc(Cc6cc(F)cc(F)c6)cc45)nn(C4COC4)c3c2)CC1.
What is the InChIKey of N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-6-(4-methylpiperazin-1-yl)-1-(oxetan-3-yl)indazol-3-amine?
The InChIKey is AJIHOGXFBFSFKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F2N7O/c1-36-6-8-37(9-7-36)22-3-4-24-27(15-22)38(23-16-39-17-23)35-29(24)32-28-25-13-18(2-5-26(25)33-34-28)10-19-11-20(30)14-21(31)12-19/h2-5,11-15,23H,6-10,16-17H2,1H3,(H2,32,33,34,35).
What are the key properties of N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-6-(4-methylpiperazin-1-yl)-1-(oxetan-3-yl)indazol-3-amine?
N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-6-(4-methylpiperazin-1-yl)-1-(oxetan-3-yl)indazol-3-amine has a molecular weight of 529.60 g/mol, XLogP of 4.85, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-6-(4-methylpiperazin-1-yl)-1-(oxetan-3-yl)indazol-3-amine is sourced from PubChem (CID 177383190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).