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

C31H33F2N7O — CID 177383193

IUPACN-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-6-(4-methylpiperazin-1-yl)-1-(oxan-4-yl)indazol-3-amine
SMILESCN1CCN(c2ccc3c(Nc4n[nH]c5ccc(Cc6cc(F)cc(F)c6)cc45)nn(C4CCOCC4)c3c2)CC1
InChIInChI=1S/C31H33F2N7O/c1-38-8-10-39(11-9-38)25-3-4-26-29(19-25)40(24-6-12-41-13-7-24)37-31(26)34-30-27-17-20(2-5-28(27)35-36-30)14-21-15-22(32)18-23(33)16-21/h2-5,15-19,24H,6-14H2,1H3,(H2,34,35,36,37)
InChIKeyDULLLGQQTOXGAQ-UHFFFAOYSA-N
MW557.65 g/mol
LogP5.63
Rot. Bonds6

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

N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-6-(4-methylpiperazin-1-yl)-1-(oxan-4-yl)indazol-3-amine (PubChem CID 177383193) has the molecular formula C31H33F2N7O and a molecular weight of 557.65 g/mol. Its IUPAC name is N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-6-(4-methylpiperazin-1-yl)-1-(oxan-4-yl)indazol-3-amine.

Molecular Properties

Compound NameN-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-6-(4-methylpiperazin-1-yl)-1-(oxan-4-yl)indazol-3-amine
PubChem CID177383193
Molecular FormulaC31H33F2N7O
Molecular Weight557.65 g/mol
Exact Mass557.27
IUPAC NameN-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-6-(4-methylpiperazin-1-yl)-1-(oxan-4-yl)indazol-3-amine
SMILESCN1CCN(c2ccc3c(Nc4n[nH]c5ccc(Cc6cc(F)cc(F)c6)cc45)nn(C4CCOCC4)c3c2)CC1
InChIInChI=1S/C31H33F2N7O/c1-38-8-10-39(11-9-38)25-3-4-26-29(19-25)40(24-6-12-41-13-7-24)37-31(26)34-30-27-17-20(2-5-28(27)35-36-30)14-21-15-22(32)18-23(33)16-21/h2-5,15-19,24H,6-14H2,1H3,(H2,34,35,36,37)
InChIKeyDULLLGQQTOXGAQ-UHFFFAOYSA-N
XLogP5.63
TPSA74.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.65
LogP ≤ 55.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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-(oxan-4-yl)indazol-3-amine?
The IUPAC name of N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-6-(4-methylpiperazin-1-yl)-1-(oxan-4-yl)indazol-3-amine (CID 177383193) is N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-6-(4-methylpiperazin-1-yl)-1-(oxan-4-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-(oxan-4-yl)indazol-3-amine?
The canonical SMILES for N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-6-(4-methylpiperazin-1-yl)-1-(oxan-4-yl)indazol-3-amine is CN1CCN(c2ccc3c(Nc4n[nH]c5ccc(Cc6cc(F)cc(F)c6)cc45)nn(C4CCOCC4)c3c2)CC1.
What is the InChIKey of N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-6-(4-methylpiperazin-1-yl)-1-(oxan-4-yl)indazol-3-amine?
The InChIKey is DULLLGQQTOXGAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33F2N7O/c1-38-8-10-39(11-9-38)25-3-4-26-29(19-25)40(24-6-12-41-13-7-24)37-31(26)34-30-27-17-20(2-5-28(27)35-36-30)14-21-15-22(32)18-23(33)16-21/h2-5,15-19,24H,6-14H2,1H3,(H2,34,35,36,37).
What are the key properties of N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-6-(4-methylpiperazin-1-yl)-1-(oxan-4-yl)indazol-3-amine?
N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-6-(4-methylpiperazin-1-yl)-1-(oxan-4-yl)indazol-3-amine has a molecular weight of 557.65 g/mol, XLogP of 5.63, 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-(oxan-4-yl)indazol-3-amine is sourced from PubChem (CID 177383193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).